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 2rio_1_A DATA FIRST_RESID 8 DATA SEQUENCE NFEQSLKNLV VSEKILGYGS SGTVVFQGSF QGRPVAVKRM LIDFCDIALM DATA SEQUENCE EIKLLTESDD HPNVIRYYCS ETTDRFLYIA LELCNLNLQD LVESKXXXXX DATA SEQUENCE XXXXXXXYNP ISLLRQIASG VAHLHSLKII HRDLKPQNIL VSTSSRFTAD DATA SEQUENCE QQTGAENLRI LISDFGLCKK LDSXXXXXXX XXXXXXXTSG WRAPELLEES DATA SEQUENCE NNLQTKRRLT RSIDIFSMGC VFYYILSKGK HPFGDKYSRE SNIIRGIFSL DATA SEQUENCE DEMKCLHDRS LIAEATDLIS QMIDHDPLKR PTAMKVLRHP LFWPKSKKLE DATA SEQUENCE FLLKVSDRLE IENRDPPSAL LMKFDAGSDF VIPSGDWTVK FDKTFMDXXX DATA SEQUENCE XXRKYHSSKL MDLLRALRNK YHHFMDLPED IAELMGPVPD GFYDYFTKRF DATA SEQUENCE PNLLIGVYMI VKENLSDDQI LREFLYS 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.302 175.510 -0.347 0.000 1.280 8 N CA 0.000 52.804 53.050 -0.409 0.000 0.885 8 N CB 0.000 37.999 38.487 -0.813 0.000 1.341 9 F N 2.001 121.956 119.950 0.007 0.000 2.695 9 F HA 0.335 4.862 4.527 0.000 0.000 0.303 9 F C 0.596 176.463 175.800 0.111 0.000 1.091 9 F CA 0.323 58.381 58.000 0.097 0.000 1.300 9 F CB 0.521 39.639 39.000 0.197 0.000 1.071 9 F HN -0.087 nan 8.300 nan 0.000 0.578 10 E N -0.492 119.775 120.200 0.111 0.000 2.736 10 E HA 0.162 4.512 4.350 -0.000 0.000 0.208 10 E C 1.054 177.594 176.600 -0.100 0.000 0.996 10 E CA 0.019 56.422 56.400 0.004 0.000 1.104 10 E CB 0.151 29.744 29.700 -0.179 0.000 1.111 10 E HN 0.387 nan 8.360 nan 0.000 0.455 11 Q N -0.565 119.213 119.800 -0.036 0.000 2.369 11 Q HA 0.205 4.545 4.340 -0.000 0.000 0.254 11 Q C 1.018 176.991 176.000 -0.044 0.000 0.858 11 Q CA 0.148 55.918 55.803 -0.055 0.000 0.961 11 Q CB 0.667 29.378 28.738 -0.046 0.000 1.119 11 Q HN -0.003 nan 8.270 nan 0.000 0.538 12 S N 1.068 116.756 115.700 -0.019 0.000 2.667 12 S HA 0.278 4.748 4.470 -0.000 0.000 0.251 12 S C -0.038 174.545 174.600 -0.029 0.000 1.075 12 S CA -0.130 58.062 58.200 -0.013 0.000 1.130 12 S CB -0.294 62.915 63.200 0.014 0.000 0.795 12 S HN 0.136 nan 8.310 nan 0.000 0.462 13 L N 1.337 122.518 121.223 -0.069 0.000 2.343 13 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 13 L C 0.909 177.747 176.870 -0.052 0.000 1.056 13 L CA -0.876 53.908 54.840 -0.092 0.000 0.804 13 L CB 0.972 42.906 42.059 -0.209 0.000 1.203 13 L HN 0.008 nan 8.230 nan 0.000 0.440 14 K N 1.089 121.473 120.400 -0.026 0.000 1.993 14 K HA -0.061 4.259 4.320 -0.000 0.000 0.222 14 K C 1.402 178.011 176.600 0.015 0.000 1.021 14 K CA 1.315 57.605 56.287 0.004 0.000 1.023 14 K CB -0.287 32.230 32.500 0.029 0.000 0.799 14 K HN 0.453 nan 8.250 nan 0.000 0.444 15 N N 0.310 119.051 118.700 0.069 0.000 2.300 15 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 15 N C 0.040 175.638 175.510 0.147 0.000 1.016 15 N CA 0.373 53.492 53.050 0.115 0.000 0.876 15 N CB -0.039 38.606 38.487 0.264 0.000 0.979 15 N HN 0.088 nan 8.380 nan 0.000 0.432 16 L N 2.345 123.636 121.223 0.114 0.000 2.530 16 L HA 0.073 4.413 4.340 -0.000 0.000 0.273 16 L C -0.385 176.455 176.870 -0.050 0.000 1.141 16 L CA -0.118 54.738 54.840 0.027 0.000 0.905 16 L CB 0.526 42.538 42.059 -0.078 0.000 1.202 16 L HN -0.208 nan 8.230 nan 0.000 0.473 17 V N 5.608 125.503 119.914 -0.032 0.000 2.364 17 V HA 0.196 4.316 4.120 -0.000 0.000 0.272 17 V C 0.235 176.288 176.094 -0.069 0.000 1.036 17 V CA -0.478 61.785 62.300 -0.061 0.000 0.880 17 V CB 1.668 33.464 31.823 -0.045 0.000 0.991 17 V HN 0.368 nan 8.190 nan 0.000 0.460 18 V N 5.328 125.175 119.914 -0.112 0.000 2.328 18 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 18 V C 0.589 176.603 176.094 -0.133 0.000 1.021 18 V CA -0.322 61.909 62.300 -0.115 0.000 0.838 18 V CB 1.585 33.300 31.823 -0.180 0.000 0.999 18 V HN 0.997 nan 8.190 nan 0.000 0.447 19 S N 3.243 118.904 115.700 -0.064 0.000 2.634 19 S HA 0.279 4.749 4.470 -0.000 0.000 0.261 19 S C 0.685 175.248 174.600 -0.063 0.000 1.271 19 S CA -0.298 57.873 58.200 -0.048 0.000 0.985 19 S CB 1.057 64.260 63.200 0.005 0.000 0.968 19 S HN 0.720 nan 8.310 nan 0.000 0.568 20 E N -0.332 119.862 120.200 -0.009 0.000 2.478 20 E HA 0.072 4.422 4.350 -0.000 0.000 0.194 20 E C 0.147 176.873 176.600 0.209 0.000 1.045 20 E CA -0.061 56.374 56.400 0.059 0.000 0.868 20 E CB 0.128 29.845 29.700 0.027 0.000 0.885 20 E HN 0.531 nan 8.360 nan 0.000 0.505 21 K N 1.913 122.410 120.400 0.163 0.000 2.419 21 K HA 0.056 4.376 4.320 -0.000 0.000 0.282 21 K C -0.545 176.155 176.600 0.166 0.000 1.056 21 K CA 0.106 56.475 56.287 0.137 0.000 1.035 21 K CB 0.285 32.834 32.500 0.082 0.000 0.921 21 K HN -0.016 nan 8.250 nan 0.000 0.472 22 I N 6.607 127.206 120.570 0.048 0.000 2.331 22 I HA 0.029 4.199 4.170 -0.000 0.000 0.292 22 I C 0.992 177.012 176.117 -0.161 0.000 0.998 22 I CA -0.380 60.811 61.300 -0.183 0.000 1.267 22 I CB 1.272 39.087 38.000 -0.308 0.000 1.386 22 I HN 0.673 nan 8.210 nan 0.000 0.476 23 L N 5.350 126.442 121.223 -0.218 0.000 2.408 23 L HA 0.422 4.762 4.340 -0.000 0.000 0.215 23 L C 0.941 177.725 176.870 -0.144 0.000 1.081 23 L CA 0.073 54.837 54.840 -0.127 0.000 0.840 23 L CB 0.056 42.067 42.059 -0.081 0.000 1.002 23 L HN 0.781 nan 8.230 nan 0.000 0.468 24 G N -1.843 106.789 108.800 -0.279 0.000 2.451 24 G HA2 0.392 4.352 3.960 -0.000 0.000 0.292 24 G HA3 0.392 4.352 3.960 -0.000 0.000 0.292 24 G C -2.239 172.403 174.900 -0.430 0.000 1.427 24 G CA -0.539 44.437 45.100 -0.206 0.000 0.792 24 G HN -0.233 nan 8.290 nan 0.000 0.498 25 Y N -0.466 119.769 120.300 -0.108 0.000 2.446 25 Y HA 0.690 5.240 4.550 -0.000 0.000 0.338 25 Y C 1.012 176.861 175.900 -0.085 0.000 1.055 25 Y CA 0.474 58.509 58.100 -0.108 0.000 1.101 25 Y CB 2.442 40.857 38.460 -0.075 0.000 1.221 25 Y HN 0.843 nan 8.280 nan 0.000 0.460 26 G N 0.331 109.164 108.800 0.056 0.000 3.039 26 G HA2 0.553 4.513 3.960 -0.000 0.000 0.159 26 G HA3 0.553 4.513 3.960 -0.000 0.000 0.159 26 G C -0.661 174.257 174.900 0.029 0.000 1.284 26 G CA -0.622 44.483 45.100 0.008 0.000 0.996 26 G HN 0.617 nan 8.290 nan 0.000 0.592 27 S N -2.153 113.539 115.700 -0.013 0.000 2.767 27 S HA 0.514 4.984 4.470 -0.000 0.000 0.300 27 S C 0.579 175.191 174.600 0.020 0.000 1.123 27 S CA 0.609 58.813 58.200 0.007 0.000 0.992 27 S CB 1.234 64.430 63.200 -0.007 0.000 1.138 27 S HN 1.362 nan 8.310 nan 0.000 0.550 28 S N -0.101 115.647 115.700 0.081 0.000 3.420 28 S HA -0.098 4.372 4.470 -0.000 0.000 0.367 28 S C 1.186 175.908 174.600 0.203 0.000 1.063 28 S CA 1.250 59.559 58.200 0.182 0.000 1.073 28 S CB -2.039 61.386 63.200 0.376 0.000 0.905 28 S HN 2.276 nan 8.310 nan 0.000 0.485 29 G N -1.262 107.615 108.800 0.129 0.000 2.179 29 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 29 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 29 G C 0.009 174.955 174.900 0.076 0.000 0.990 29 G CA -0.030 45.147 45.100 0.129 0.000 0.646 29 G HN 0.772 nan 8.290 nan 0.000 0.517 30 T N 1.118 115.687 114.554 0.025 0.000 2.870 30 T HA 0.510 4.860 4.350 -0.000 0.000 0.300 30 T C 0.207 174.840 174.700 -0.113 0.000 0.989 30 T CA 0.364 62.430 62.100 -0.057 0.000 1.139 30 T CB 2.198 71.007 68.868 -0.098 0.000 0.920 30 T HN 0.639 nan 8.240 nan 0.000 0.537 31 V N 3.514 123.282 119.914 -0.243 0.000 2.789 31 V HA 0.467 4.587 4.120 -0.000 0.000 0.311 31 V C -0.371 175.356 176.094 -0.611 0.000 1.073 31 V CA -0.919 61.065 62.300 -0.528 0.000 0.921 31 V CB 2.359 33.775 31.823 -0.679 0.000 1.009 31 V HN 0.664 nan 8.190 nan 0.000 0.426 32 V N 4.350 123.864 119.914 -0.667 0.000 2.357 32 V HA 0.544 4.664 4.120 -0.000 0.000 0.284 32 V C -0.703 175.093 176.094 -0.497 0.000 1.018 32 V CA -0.313 61.739 62.300 -0.414 0.000 0.841 32 V CB 0.902 32.601 31.823 -0.206 0.000 0.991 32 V HN 0.650 nan 8.190 nan 0.000 0.437 33 F N 1.954 121.862 119.950 -0.070 0.000 2.470 33 F HA 0.532 5.059 4.527 -0.000 0.000 0.329 33 F C 0.455 176.244 175.800 -0.020 0.000 1.072 33 F CA -0.724 57.247 58.000 -0.047 0.000 0.989 33 F CB 1.443 40.430 39.000 -0.022 0.000 1.193 33 F HN 0.394 nan 8.300 nan 0.000 0.481 34 Q N 0.929 120.831 119.800 0.170 0.000 2.327 34 Q HA 0.576 4.916 4.340 -0.000 0.000 0.254 34 Q C -0.229 175.825 176.000 0.090 0.000 0.952 34 Q CA -0.079 55.783 55.803 0.100 0.000 0.884 34 Q CB 1.151 29.928 28.738 0.064 0.000 1.224 34 Q HN 0.936 nan 8.270 nan 0.000 0.422 35 G N 1.054 109.885 108.800 0.052 0.000 2.911 35 G HA2 0.643 4.603 3.960 -0.000 0.000 0.299 35 G HA3 0.643 4.603 3.960 -0.000 0.000 0.299 35 G C -1.508 173.391 174.900 -0.001 0.000 1.283 35 G CA -0.233 44.880 45.100 0.023 0.000 0.805 35 G HN 0.775 nan 8.290 nan 0.000 0.548 36 S N -1.591 114.106 115.700 -0.004 0.000 2.537 36 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 36 S C 0.103 174.736 174.600 0.054 0.000 1.142 36 S CA -0.573 57.621 58.200 -0.010 0.000 0.870 36 S CB 1.589 64.770 63.200 -0.031 0.000 1.112 36 S HN 0.784 nan 8.310 nan 0.000 0.466 37 F N 1.650 121.503 119.950 -0.162 0.000 2.012 37 F HA -0.006 4.521 4.527 -0.000 0.000 0.289 37 F C 2.063 177.800 175.800 -0.105 0.000 1.207 37 F CA 0.864 58.771 58.000 -0.155 0.000 1.144 37 F CB -0.444 38.420 39.000 -0.226 0.000 0.992 37 F HN 0.742 nan 8.300 nan 0.000 0.485 38 Q N 0.445 119.897 119.800 -0.580 0.000 0.619 38 Q HA 0.152 4.492 4.340 -0.000 0.000 0.889 38 Q C 1.249 177.151 176.000 -0.164 0.000 0.861 38 Q CA 1.611 57.207 55.803 -0.345 0.000 0.883 38 Q CB -1.112 27.365 28.738 -0.436 0.000 0.966 38 Q HN 0.855 nan 8.270 nan 0.000 0.169 39 G N -0.255 108.455 108.800 -0.150 0.000 2.527 39 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.262 39 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.262 39 G C -1.004 173.824 174.900 -0.120 0.000 1.153 39 G CA 0.058 45.065 45.100 -0.155 0.000 0.954 39 G HN 0.426 nan 8.290 nan 0.000 0.552 40 R N 1.910 122.325 120.500 -0.141 0.000 2.504 40 R HA 0.275 4.615 4.340 -0.000 0.000 0.291 40 R C -2.302 173.922 176.300 -0.127 0.000 0.974 40 R CA -0.373 55.636 56.100 -0.152 0.000 1.077 40 R CB -0.206 29.938 30.300 -0.261 0.000 0.926 40 R HN 0.310 nan 8.270 nan 0.000 0.407 41 P HA -0.054 nan 4.420 nan 0.000 0.265 41 P C -0.480 176.770 177.300 -0.085 0.000 1.187 41 P CA 0.088 63.148 63.100 -0.066 0.000 0.766 41 P CB 0.690 32.363 31.700 -0.045 0.000 0.820 42 V N -1.332 118.553 119.914 -0.049 0.000 3.216 42 V HA 0.860 4.980 4.120 -0.000 0.000 0.302 42 V C -0.900 175.214 176.094 0.032 0.000 1.286 42 V CA -1.569 60.713 62.300 -0.030 0.000 1.048 42 V CB 1.579 33.339 31.823 -0.105 0.000 1.081 42 V HN 0.567 nan 8.190 nan 0.000 0.442 43 A N 1.337 124.198 122.820 0.068 0.000 2.310 43 A HA 0.826 5.146 4.320 -0.000 0.000 0.299 43 A C -0.377 177.259 177.584 0.088 0.000 1.147 43 A CA -0.588 51.494 52.037 0.075 0.000 0.818 43 A CB 1.136 20.177 19.000 0.069 0.000 1.096 43 A HN 1.553 nan 8.150 nan 0.000 0.495 44 V N 3.180 123.165 119.914 0.119 0.000 2.350 44 V HA 0.260 4.380 4.120 -0.000 0.000 0.285 44 V C 0.273 176.463 176.094 0.160 0.000 1.014 44 V CA -0.626 61.771 62.300 0.161 0.000 0.831 44 V CB 1.155 33.110 31.823 0.219 0.000 1.000 44 V HN 0.915 nan 8.190 nan 0.000 0.433 45 K N 5.191 125.655 120.400 0.107 0.000 2.292 45 K HA 0.282 4.602 4.320 -0.000 0.000 0.290 45 K C 0.217 176.834 176.600 0.029 0.000 1.083 45 K CA -0.344 55.968 56.287 0.041 0.000 0.918 45 K CB 0.314 32.832 32.500 0.029 0.000 1.089 45 K HN 0.623 nan 8.250 nan 0.000 0.473 46 R N 5.327 125.817 120.500 -0.017 0.000 2.221 46 R HA 0.262 4.602 4.340 -0.000 0.000 0.327 46 R C -0.605 175.590 176.300 -0.176 0.000 1.033 46 R CA -0.154 55.823 56.100 -0.205 0.000 0.887 46 R CB 0.604 30.738 30.300 -0.275 0.000 1.057 46 R HN 0.615 nan 8.270 nan 0.000 0.455 47 M N 3.894 123.432 119.600 -0.104 0.000 2.662 47 M HA 0.309 4.789 4.480 -0.000 0.000 0.310 47 M C -0.936 175.513 176.300 0.247 0.000 1.204 47 M CA -1.352 53.985 55.300 0.062 0.000 0.891 47 M CB 1.806 34.454 32.600 0.079 0.000 1.732 47 M HN 0.282 nan 8.290 nan 0.000 0.467 48 L N 1.704 123.151 121.223 0.374 0.000 2.453 48 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 48 L C 1.259 178.262 176.870 0.223 0.000 1.182 48 L CA 0.380 55.419 54.840 0.332 0.000 0.858 48 L CB -0.082 42.120 42.059 0.239 0.000 1.120 48 L HN 0.683 nan 8.230 nan 0.000 0.474 49 I N 1.995 122.617 120.570 0.086 0.000 2.623 49 I HA -0.255 3.915 4.170 -0.000 0.000 0.261 49 I C 1.488 177.605 176.117 -0.000 0.000 1.204 49 I CA 1.217 62.540 61.300 0.039 0.000 1.444 49 I CB -0.548 37.434 38.000 -0.029 0.000 1.094 49 I HN 0.708 nan 8.210 nan 0.000 0.451 50 D N -0.728 119.620 120.400 -0.086 0.000 2.264 50 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 50 D C 1.642 177.786 176.300 -0.261 0.000 0.966 50 D CA 1.076 54.946 54.000 -0.216 0.000 0.864 50 D CB -0.233 40.344 40.800 -0.372 0.000 0.933 50 D HN 0.346 nan 8.370 nan 0.000 0.499 51 F N -0.201 119.756 119.950 0.011 0.000 2.797 51 F HA 0.100 4.627 4.527 -0.000 0.000 0.302 51 F C 1.973 177.780 175.800 0.012 0.000 1.130 51 F CA -0.383 57.624 58.000 0.011 0.000 1.387 51 F CB -0.412 38.597 39.000 0.015 0.000 1.107 51 F HN 0.049 nan 8.300 nan 0.000 0.577 52 C N 0.429 119.819 119.300 0.150 0.000 2.401 52 C HA -0.241 4.219 4.460 -0.000 0.000 0.276 52 C C 2.653 177.691 174.990 0.079 0.000 1.233 52 C CA 1.737 60.817 59.018 0.104 0.000 1.753 52 C CB -0.731 27.050 27.740 0.067 0.000 2.029 52 C HN 0.416 nan 8.230 nan 0.000 0.478 53 D N 0.494 120.930 120.400 0.059 0.000 2.084 53 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 53 D C 1.946 178.277 176.300 0.052 0.000 0.985 53 D CA 1.736 55.761 54.000 0.042 0.000 0.826 53 D CB -0.657 40.156 40.800 0.021 0.000 0.978 53 D HN 0.663 nan 8.370 nan 0.000 0.456 54 I N -0.928 119.690 120.570 0.080 0.000 2.454 54 I HA -0.132 4.038 4.170 -0.000 0.000 0.254 54 I C 2.158 178.314 176.117 0.065 0.000 1.156 54 I CA 1.326 62.674 61.300 0.080 0.000 1.433 54 I CB -0.405 37.663 38.000 0.112 0.000 1.082 54 I HN -0.175 nan 8.210 nan 0.000 0.432 55 A N 1.594 124.465 122.820 0.085 0.000 2.019 55 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 55 A C 2.128 179.718 177.584 0.009 0.000 1.164 55 A CA 1.267 53.333 52.037 0.048 0.000 0.644 55 A CB -0.562 18.483 19.000 0.075 0.000 0.805 55 A HN 0.435 nan 8.150 nan 0.000 0.449 56 L N -1.256 119.977 121.223 0.016 0.000 2.093 56 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 56 L C 2.485 179.339 176.870 -0.027 0.000 1.085 56 L CA 1.829 56.665 54.840 -0.007 0.000 0.755 56 L CB -1.209 40.856 42.059 0.010 0.000 0.904 56 L HN 0.354 nan 8.230 nan 0.000 0.435 57 M N -0.765 118.827 119.600 -0.013 0.000 2.099 57 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 57 M C 2.092 178.377 176.300 -0.026 0.000 1.067 57 M CA 1.446 56.735 55.300 -0.017 0.000 1.124 57 M CB -0.960 31.637 32.600 -0.006 0.000 1.353 57 M HN 0.283 nan 8.290 nan 0.000 0.410 58 E N 1.165 121.353 120.200 -0.020 0.000 2.045 58 E HA -0.271 4.079 4.350 -0.000 0.000 0.212 58 E C 1.930 178.488 176.600 -0.071 0.000 1.039 58 E CA 2.263 58.656 56.400 -0.011 0.000 0.860 58 E CB -0.387 29.309 29.700 -0.007 0.000 0.776 58 E HN 0.525 nan 8.360 nan 0.000 0.467 59 I N 1.084 121.555 120.570 -0.164 0.000 2.361 59 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 59 I C 2.774 178.686 176.117 -0.342 0.000 1.133 59 I CA 1.284 62.357 61.300 -0.379 0.000 1.413 59 I CB -0.324 37.402 38.000 -0.457 0.000 1.073 59 I HN 0.207 nan 8.210 nan 0.000 0.424 60 K N 1.351 121.644 120.400 -0.180 0.000 2.097 60 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 60 K C 2.012 178.558 176.600 -0.090 0.000 1.050 60 K CA 1.369 57.585 56.287 -0.119 0.000 0.938 60 K CB 0.020 32.483 32.500 -0.063 0.000 0.718 60 K HN 0.343 nan 8.250 nan 0.000 0.442 61 L N 0.802 121.991 121.223 -0.056 0.000 2.270 61 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 61 L C 2.442 179.303 176.870 -0.014 0.000 1.104 61 L CA 0.136 54.981 54.840 0.009 0.000 0.804 61 L CB -0.237 41.869 42.059 0.077 0.000 0.937 61 L HN 0.202 nan 8.230 nan 0.000 0.450 62 L N -0.227 120.895 121.223 -0.169 0.000 1.976 62 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 62 L C 2.589 179.274 176.870 -0.307 0.000 1.071 62 L CA 1.745 56.282 54.840 -0.505 0.000 0.746 62 L CB -0.351 41.321 42.059 -0.644 0.000 0.890 62 L HN 0.230 nan 8.230 nan 0.000 0.432 63 T N -0.432 113.960 114.554 -0.269 0.000 2.635 63 T HA -0.384 3.966 4.350 -0.000 0.000 0.265 63 T C 1.616 176.284 174.700 -0.053 0.000 1.058 63 T CA 2.372 64.391 62.100 -0.134 0.000 1.162 63 T CB -0.315 68.471 68.868 -0.138 0.000 0.859 63 T HN 0.486 nan 8.240 nan 0.000 0.449 64 E N -0.262 119.913 120.200 -0.042 0.000 2.268 64 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 64 E C 1.780 178.410 176.600 0.050 0.000 0.995 64 E CA 1.140 57.541 56.400 0.003 0.000 0.836 64 E CB 0.053 29.751 29.700 -0.002 0.000 0.763 64 E HN 0.407 nan 8.360 nan 0.000 0.491 65 S N 0.582 116.315 115.700 0.056 0.000 2.512 65 S HA -0.045 4.425 4.470 -0.000 0.000 0.216 65 S C 0.841 175.559 174.600 0.197 0.000 1.006 65 S CA 0.368 58.681 58.200 0.190 0.000 0.915 65 S CB 0.346 63.665 63.200 0.199 0.000 0.824 65 S HN 0.442 nan 8.310 nan 0.000 0.497 66 D N 1.346 121.765 120.400 0.031 0.000 2.340 66 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 66 D C 0.809 177.097 176.300 -0.020 0.000 1.039 66 D CA 0.233 54.211 54.000 -0.036 0.000 0.866 66 D CB -0.207 40.519 40.800 -0.123 0.000 0.913 66 D HN 0.171 nan 8.370 nan 0.000 0.523 67 D N -0.411 120.001 120.400 0.018 0.000 2.224 67 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 67 D C 0.333 176.565 176.300 -0.112 0.000 0.965 67 D CA 0.518 54.503 54.000 -0.025 0.000 0.852 67 D CB -0.317 40.492 40.800 0.015 0.000 0.947 67 D HN 0.360 nan 8.370 nan 0.000 0.494 68 H N 0.078 118.958 119.070 -0.317 0.000 2.964 68 H HA 0.043 4.599 4.556 -0.000 0.000 0.328 68 H C -1.387 173.800 175.328 -0.235 0.000 1.030 68 H CA -1.043 54.737 56.048 -0.445 0.000 1.445 68 H CB 1.208 30.457 29.762 -0.854 0.000 1.449 68 H HN -0.017 nan 8.280 nan 0.000 0.581 69 P HA -0.173 nan 4.420 nan 0.000 0.223 69 P C -0.076 177.094 177.300 -0.217 0.000 1.144 69 P CA 1.175 64.077 63.100 -0.330 0.000 0.783 69 P CB 0.432 31.912 31.700 -0.367 0.000 0.771 70 N N -0.490 118.253 118.700 0.072 0.000 2.275 70 N HA 0.144 4.884 4.740 -0.000 0.000 0.236 70 N C -0.466 175.102 175.510 0.096 0.000 1.154 70 N CA 0.021 53.121 53.050 0.084 0.000 0.866 70 N CB 1.376 39.946 38.487 0.138 0.000 1.093 70 N HN 0.038 nan 8.380 nan 0.000 0.515 71 V N 1.395 121.357 119.914 0.080 0.000 2.540 71 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 71 V C 0.387 176.484 176.094 0.005 0.000 1.035 71 V CA -1.048 61.306 62.300 0.090 0.000 0.873 71 V CB 2.782 34.693 31.823 0.147 0.000 0.992 71 V HN 0.080 nan 8.190 nan 0.000 0.428 72 I N 3.945 124.524 120.570 0.016 0.000 2.710 72 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 72 I C 0.938 177.008 176.117 -0.079 0.000 1.181 72 I CA 0.088 61.380 61.300 -0.014 0.000 1.430 72 I CB 0.346 38.368 38.000 0.038 0.000 1.367 72 I HN 0.696 nan 8.210 nan 0.000 0.577 73 R N 6.800 127.258 120.500 -0.070 0.000 2.401 73 R HA 0.042 4.382 4.340 -0.000 0.000 0.299 73 R C -1.214 174.962 176.300 -0.206 0.000 1.064 73 R CA -0.147 55.846 56.100 -0.179 0.000 1.000 73 R CB 0.334 30.466 30.300 -0.280 0.000 0.973 73 R HN 0.615 nan 8.270 nan 0.000 0.438 74 Y N 5.044 125.152 120.300 -0.320 0.000 2.393 74 Y HA 0.047 4.597 4.550 0.000 0.000 0.338 74 Y C -0.346 175.349 175.900 -0.340 0.000 1.029 74 Y CA -0.028 57.923 58.100 -0.249 0.000 1.239 74 Y CB 0.579 38.925 38.460 -0.190 0.000 1.170 74 Y HN 0.715 nan 8.280 nan 0.000 0.515 75 Y N 4.111 124.065 120.300 -0.577 0.000 2.239 75 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 75 Y C 1.163 176.526 175.900 -0.895 0.000 1.126 75 Y CA 0.926 58.684 58.100 -0.569 0.000 1.128 75 Y CB 0.203 38.426 38.460 -0.396 0.000 1.066 75 Y HN 0.698 nan 8.280 nan 0.000 0.516 76 C N -3.097 115.627 119.300 -0.961 0.000 3.295 76 C HA 0.801 5.261 4.460 -0.000 0.000 0.341 76 C C -0.685 174.015 174.990 -0.483 0.000 1.418 76 C CA -1.278 57.275 59.018 -0.775 0.000 1.240 76 C CB 1.283 28.566 27.740 -0.762 0.000 1.562 76 C HN 0.058 nan 8.230 nan 0.000 0.457 77 S N -0.068 115.560 115.700 -0.121 0.000 2.568 77 S HA 0.832 5.302 4.470 -0.000 0.000 0.293 77 S C -1.346 173.294 174.600 0.067 0.000 1.089 77 S CA -0.248 58.000 58.200 0.081 0.000 0.945 77 S CB 1.708 65.037 63.200 0.215 0.000 1.077 77 S HN 0.876 nan 8.310 nan 0.000 0.485 78 E N 0.571 120.859 120.200 0.146 0.000 2.291 78 E HA 0.431 4.781 4.350 -0.000 0.000 0.276 78 E C -1.492 175.275 176.600 0.279 0.000 0.896 78 E CA -0.292 56.199 56.400 0.152 0.000 0.774 78 E CB 1.673 31.412 29.700 0.065 0.000 1.227 78 E HN 0.445 nan 8.360 nan 0.000 0.413 79 T N 2.163 116.843 114.554 0.209 0.000 2.867 79 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 79 T C -0.548 174.282 174.700 0.216 0.000 1.000 79 T CA -0.118 62.109 62.100 0.212 0.000 1.042 79 T CB 1.623 70.572 68.868 0.135 0.000 0.973 79 T HN 0.380 nan 8.240 nan 0.000 0.465 80 T N 0.738 115.432 114.554 0.233 0.000 2.883 80 T HA 0.259 4.609 4.350 -0.000 0.000 0.284 80 T C 1.083 175.830 174.700 0.078 0.000 1.041 80 T CA -0.641 61.574 62.100 0.192 0.000 1.007 80 T CB 1.204 70.287 68.868 0.360 0.000 1.220 80 T HN 0.770 nan 8.240 nan 0.000 0.552 81 D N 0.967 121.390 120.400 0.038 0.000 2.149 81 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 81 D C 1.569 177.808 176.300 -0.101 0.000 1.001 81 D CA 1.584 55.571 54.000 -0.022 0.000 0.849 81 D CB 0.063 40.850 40.800 -0.021 0.000 0.939 81 D HN 0.381 nan 8.370 nan 0.000 0.449 82 R N -1.414 118.969 120.500 -0.196 0.000 2.167 82 R HA 0.231 4.571 4.340 -0.000 0.000 0.201 82 R C 0.090 176.015 176.300 -0.626 0.000 1.024 82 R CA 0.170 55.951 56.100 -0.531 0.000 1.053 82 R CB 0.516 30.272 30.300 -0.906 0.000 0.987 82 R HN 0.126 nan 8.270 nan 0.000 0.493 83 F N -0.031 119.908 119.950 -0.019 0.000 2.599 83 F HA 0.346 4.873 4.527 -0.000 0.000 0.311 83 F C -0.650 175.062 175.800 -0.147 0.000 1.076 83 F CA -1.503 56.398 58.000 -0.166 0.000 0.937 83 F CB 1.321 40.033 39.000 -0.481 0.000 1.282 83 F HN -0.251 nan 8.300 nan 0.000 0.460 84 L N 3.166 124.428 121.223 0.065 0.000 2.265 84 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 84 L C -1.673 175.160 176.870 -0.061 0.000 1.033 84 L CA -0.501 54.382 54.840 0.072 0.000 0.814 84 L CB 0.085 42.214 42.059 0.116 0.000 1.203 84 L HN 0.416 nan 8.230 nan 0.000 0.423 85 Y N 5.833 126.214 120.300 0.136 0.000 2.335 85 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 85 Y C -0.033 175.913 175.900 0.076 0.000 0.987 85 Y CA -0.486 57.670 58.100 0.094 0.000 1.140 85 Y CB 1.056 39.558 38.460 0.069 0.000 1.173 85 Y HN 0.432 nan 8.280 nan 0.000 0.486 86 I N 3.588 124.278 120.570 0.200 0.000 2.355 86 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 86 I C -0.145 176.039 176.117 0.113 0.000 0.999 86 I CA -0.780 60.625 61.300 0.174 0.000 1.163 86 I CB 1.226 39.343 38.000 0.195 0.000 1.316 86 I HN 0.692 nan 8.210 nan 0.000 0.454 87 A N 8.173 130.991 122.820 -0.003 0.000 2.328 87 A HA 0.857 5.177 4.320 -0.000 0.000 0.284 87 A C -0.572 177.041 177.584 0.049 0.000 1.160 87 A CA -0.187 51.831 52.037 -0.033 0.000 0.818 87 A CB 0.467 19.354 19.000 -0.188 0.000 1.087 87 A HN 0.714 nan 8.150 nan 0.000 0.504 88 L N 1.109 122.430 121.223 0.164 0.000 2.359 88 L HA 0.404 4.744 4.340 -0.000 0.000 0.256 88 L C -0.100 176.979 176.870 0.348 0.000 1.026 88 L CA -1.117 53.864 54.840 0.235 0.000 0.828 88 L CB 1.556 43.704 42.059 0.149 0.000 1.406 88 L HN 0.608 nan 8.230 nan 0.000 0.413 89 E N 1.768 122.194 120.200 0.376 0.000 2.608 89 E HA -0.045 4.305 4.350 -0.000 0.000 0.259 89 E C -0.541 176.194 176.600 0.225 0.000 0.951 89 E CA 0.029 56.657 56.400 0.380 0.000 0.945 89 E CB 0.712 30.611 29.700 0.331 0.000 0.916 89 E HN 0.228 nan 8.360 nan 0.000 0.477 90 L N 4.813 126.140 121.223 0.173 0.000 2.433 90 L HA 0.052 4.392 4.340 -0.000 0.000 0.275 90 L C -0.586 176.367 176.870 0.137 0.000 1.128 90 L CA 0.036 54.945 54.840 0.114 0.000 0.875 90 L CB 0.117 42.213 42.059 0.063 0.000 1.171 90 L HN 0.487 nan 8.230 nan 0.000 0.463 91 C N 4.035 123.406 119.300 0.118 0.000 2.401 91 C HA 0.422 4.882 4.460 -0.000 0.000 0.356 91 C C 1.710 176.749 174.990 0.082 0.000 1.192 91 C CA -0.812 58.278 59.018 0.121 0.000 2.028 91 C CB 1.599 29.402 27.740 0.104 0.000 2.344 91 C HN 0.863 nan 8.230 nan 0.000 0.525 92 N N 0.419 119.166 118.700 0.079 0.000 2.368 92 N HA 0.140 4.880 4.740 -0.000 0.000 0.176 92 N C -0.054 175.481 175.510 0.042 0.000 1.021 92 N CA 0.919 54.003 53.050 0.056 0.000 0.888 92 N CB 0.161 38.684 38.487 0.059 0.000 0.995 92 N HN 0.715 nan 8.380 nan 0.000 0.437 93 L N -1.944 119.305 121.223 0.043 0.000 2.999 93 L HA 0.481 4.821 4.340 -0.000 0.000 0.274 93 L C -1.528 175.360 176.870 0.031 0.000 1.044 93 L CA -1.316 53.544 54.840 0.033 0.000 0.943 93 L CB 1.408 43.484 42.059 0.030 0.000 1.522 93 L HN -0.151 nan 8.230 nan 0.000 0.400 94 N N 0.196 118.910 118.700 0.024 0.000 2.478 94 N HA 0.339 5.079 4.740 -0.000 0.000 0.275 94 N C 0.313 175.838 175.510 0.026 0.000 1.221 94 N CA -0.716 52.342 53.050 0.014 0.000 0.979 94 N CB 1.139 39.623 38.487 -0.005 0.000 1.202 94 N HN 0.880 nan 8.380 nan 0.000 0.564 95 L N -0.566 120.666 121.223 0.014 0.000 2.141 95 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 95 L C 2.318 179.278 176.870 0.150 0.000 1.094 95 L CA 1.642 56.519 54.840 0.062 0.000 0.763 95 L CB -0.767 41.311 42.059 0.032 0.000 0.908 95 L HN 0.832 nan 8.230 nan 0.000 0.437 96 Q N -0.629 119.240 119.800 0.116 0.000 2.050 96 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 96 Q C 1.666 177.757 176.000 0.152 0.000 0.980 96 Q CA 2.051 57.982 55.803 0.212 0.000 0.840 96 Q CB -0.107 28.692 28.738 0.101 0.000 0.898 96 Q HN 0.566 nan 8.270 nan 0.000 0.424 97 D N 0.654 121.104 120.400 0.083 0.000 2.133 97 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 97 D C 1.969 178.288 176.300 0.033 0.000 0.997 97 D CA 0.999 55.030 54.000 0.052 0.000 0.840 97 D CB -0.249 40.573 40.800 0.036 0.000 0.947 97 D HN 0.265 nan 8.370 nan 0.000 0.452 98 L N 0.601 121.846 121.223 0.037 0.000 2.056 98 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 98 L C 2.190 179.040 176.870 -0.033 0.000 1.078 98 L CA 1.303 56.143 54.840 -0.001 0.000 0.749 98 L CB -0.287 41.788 42.059 0.026 0.000 0.901 98 L HN -0.145 nan 8.230 nan 0.000 0.433 99 V N -0.662 119.262 119.914 0.017 0.000 2.591 99 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 99 V C 2.296 178.343 176.094 -0.079 0.000 1.053 99 V CA 1.074 63.339 62.300 -0.059 0.000 1.068 99 V CB -0.380 31.364 31.823 -0.131 0.000 0.689 99 V HN 0.409 nan 8.190 nan 0.000 0.462 100 E N 0.603 120.794 120.200 -0.014 0.000 1.939 100 E HA -0.176 4.174 4.350 -0.000 0.000 0.227 100 E C 1.240 177.817 176.600 -0.038 0.000 0.964 100 E CA 1.534 57.927 56.400 -0.012 0.000 0.881 100 E CB -0.311 29.404 29.700 0.025 0.000 0.810 100 E HN 0.513 nan 8.360 nan 0.000 0.571 101 S N -2.179 113.499 115.700 -0.037 0.000 3.983 101 S HA -0.188 4.282 4.470 -0.000 0.000 0.636 101 S C -0.003 174.556 174.600 -0.068 0.000 1.724 101 S CA 0.095 58.274 58.200 -0.034 0.000 1.966 101 S CB -1.018 62.177 63.200 -0.008 0.000 0.329 101 S HN 0.523 nan 8.310 nan 0.000 1.703 116 N N 8.808 127.126 118.700 -0.636 0.000 2.569 116 N HA 0.315 5.055 4.740 -0.000 0.000 0.254 116 N C -2.256 172.889 175.510 -0.609 0.000 1.004 116 N CA -2.186 50.556 53.050 -0.514 0.000 0.904 116 N CB 1.789 40.152 38.487 -0.207 0.000 1.165 116 N HN 0.358 nan 8.380 nan 0.000 0.513 117 P HA -0.072 nan 4.420 nan 0.000 0.219 117 P C 1.413 178.566 177.300 -0.245 0.000 1.150 117 P CA 0.774 63.620 63.100 -0.423 0.000 0.814 117 P CB 0.594 32.106 31.700 -0.313 0.000 0.787 118 I N 0.200 120.645 120.570 -0.209 0.000 2.286 118 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 118 I C 2.777 178.893 176.117 -0.002 0.000 1.115 118 I CA 1.633 62.857 61.300 -0.126 0.000 1.392 118 I CB -0.645 37.274 38.000 -0.136 0.000 1.065 118 I HN 0.063 nan 8.210 nan 0.000 0.418 119 S N 1.066 116.737 115.700 -0.049 0.000 2.368 119 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 119 S C 2.059 176.631 174.600 -0.047 0.000 1.029 119 S CA 1.036 59.222 58.200 -0.023 0.000 0.988 119 S CB -0.195 62.980 63.200 -0.042 0.000 0.838 119 S HN 0.201 nan 8.310 nan 0.000 0.462 120 L N 1.199 122.376 121.223 -0.075 0.000 2.021 120 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 120 L C 2.404 179.219 176.870 -0.091 0.000 1.074 120 L CA 1.471 56.278 54.840 -0.055 0.000 0.760 120 L CB -1.419 40.624 42.059 -0.026 0.000 0.889 120 L HN 0.333 nan 8.230 nan 0.000 0.433 121 L N -0.937 120.172 121.223 -0.190 0.000 2.017 121 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 121 L C 2.745 179.463 176.870 -0.253 0.000 1.073 121 L CA 1.608 56.171 54.840 -0.462 0.000 0.745 121 L CB -0.802 40.826 42.059 -0.719 0.000 0.894 121 L HN 0.260 nan 8.230 nan 0.000 0.432 122 R N -0.734 119.664 120.500 -0.169 0.000 2.096 122 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 122 R C 2.227 178.399 176.300 -0.214 0.000 1.127 122 R CA 1.584 57.425 56.100 -0.432 0.000 0.968 122 R CB -0.089 30.011 30.300 -0.334 0.000 0.861 122 R HN 0.505 nan 8.270 nan 0.000 0.440 123 Q N 0.087 119.825 119.800 -0.103 0.000 2.046 123 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 123 Q C 2.258 178.244 176.000 -0.024 0.000 0.975 123 Q CA 1.624 57.398 55.803 -0.049 0.000 0.836 123 Q CB -0.090 28.625 28.738 -0.039 0.000 0.896 123 Q HN 0.395 nan 8.270 nan 0.000 0.428 124 I N 0.885 121.457 120.570 0.004 0.000 2.118 124 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 124 I C 2.478 178.607 176.117 0.019 0.000 1.070 124 I CA 1.218 62.544 61.300 0.044 0.000 1.327 124 I CB -0.519 37.585 38.000 0.173 0.000 1.034 124 I HN 0.179 nan 8.210 nan 0.000 0.405 125 A N -0.321 122.547 122.820 0.079 0.000 1.948 125 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 125 A C 2.486 180.011 177.584 -0.099 0.000 1.177 125 A CA 2.476 54.520 52.037 0.013 0.000 0.636 125 A CB -0.819 18.210 19.000 0.048 0.000 0.815 125 A HN 0.462 nan 8.150 nan 0.000 0.449 126 S N -0.877 114.764 115.700 -0.099 0.000 2.371 126 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 126 S C 2.079 176.495 174.600 -0.307 0.000 1.029 126 S CA 1.546 59.687 58.200 -0.099 0.000 0.978 126 S CB -0.723 62.493 63.200 0.027 0.000 0.833 126 S HN 0.676 nan 8.310 nan 0.000 0.466 127 G N 1.005 109.647 108.800 -0.263 0.000 2.446 127 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 127 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 127 G C 1.478 176.240 174.900 -0.229 0.000 1.168 127 G CA 1.234 46.139 45.100 -0.326 0.000 0.771 127 G HN 0.473 nan 8.290 nan 0.000 0.551 128 V N 1.516 121.298 119.914 -0.220 0.000 2.379 128 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 128 V C 3.334 179.182 176.094 -0.411 0.000 1.044 128 V CA 1.820 63.925 62.300 -0.324 0.000 1.036 128 V CB -0.882 30.720 31.823 -0.368 0.000 0.664 128 V HN 0.478 nan 8.190 nan 0.000 0.453 129 A N -0.749 121.903 122.820 -0.280 0.000 1.927 129 A HA -0.350 3.970 4.320 -0.000 0.000 0.220 129 A C 2.217 179.760 177.584 -0.068 0.000 1.185 129 A CA 2.352 54.299 52.037 -0.150 0.000 0.639 129 A CB -1.029 17.927 19.000 -0.072 0.000 0.820 129 A HN 0.725 nan 8.150 nan 0.000 0.451 130 H N -0.751 118.174 119.070 -0.240 0.000 2.289 130 H HA -0.158 4.398 4.556 0.000 0.000 0.296 130 H C 1.935 177.236 175.328 -0.045 0.000 1.091 130 H CA 1.992 57.933 56.048 -0.178 0.000 1.274 130 H CB -0.082 29.450 29.762 -0.383 0.000 1.364 130 H HN 0.333 nan 8.280 nan 0.000 0.490 131 L N 0.546 121.749 121.223 -0.034 0.000 2.042 131 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 131 L C 2.536 179.465 176.870 0.098 0.000 1.076 131 L CA 1.623 56.484 54.840 0.035 0.000 0.749 131 L CB -1.298 40.831 42.059 0.116 0.000 0.893 131 L HN 0.391 nan 8.230 nan 0.000 0.432 132 H N -1.660 117.373 119.070 -0.062 0.000 2.423 132 H HA 0.008 4.564 4.556 0.000 0.000 0.297 132 H C 2.476 177.770 175.328 -0.058 0.000 1.075 132 H CA 0.971 56.990 56.048 -0.048 0.000 1.342 132 H CB -0.337 29.406 29.762 -0.031 0.000 1.395 132 H HN 0.198 nan 8.280 nan 0.000 0.530 133 S N 0.034 115.761 115.700 0.044 0.000 2.374 133 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 133 S C 1.828 176.396 174.600 -0.053 0.000 1.037 133 S CA 0.982 59.168 58.200 -0.024 0.000 1.024 133 S CB -0.197 62.956 63.200 -0.078 0.000 0.861 133 S HN 0.323 nan 8.310 nan 0.000 0.456 134 L N 0.244 121.412 121.223 -0.091 0.000 2.612 134 L HA 0.225 4.565 4.340 -0.000 0.000 0.230 134 L C 0.462 177.308 176.870 -0.039 0.000 1.140 134 L CA 0.081 54.872 54.840 -0.082 0.000 0.896 134 L CB -0.242 41.741 42.059 -0.127 0.000 1.065 134 L HN 0.164 nan 8.230 nan 0.000 0.447 135 K N 0.141 120.524 120.400 -0.030 0.000 3.088 135 K HA -0.175 4.145 4.320 -0.000 0.000 0.273 135 K C -0.214 176.367 176.600 -0.031 0.000 1.111 135 K CA 0.740 57.003 56.287 -0.039 0.000 0.803 135 K CB -1.521 30.955 32.500 -0.040 0.000 1.226 135 K HN 0.302 nan 8.250 nan 0.000 0.485 136 I N 1.381 121.956 120.570 0.008 0.000 2.331 136 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 136 I C 0.343 176.497 176.117 0.061 0.000 0.998 136 I CA -0.838 60.481 61.300 0.031 0.000 1.267 136 I CB 0.879 38.923 38.000 0.073 0.000 1.386 136 I HN -0.017 nan 8.210 nan 0.000 0.476 137 I N 5.428 125.997 120.570 -0.001 0.000 2.336 137 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 137 I C 1.288 177.396 176.117 -0.015 0.000 0.991 137 I CA -0.391 60.919 61.300 0.017 0.000 1.227 137 I CB 1.213 39.182 38.000 -0.052 0.000 1.366 137 I HN 0.623 nan 8.210 nan 0.000 0.466 138 H N 6.722 125.740 119.070 -0.087 0.000 2.276 138 H HA 0.016 4.572 4.556 -0.000 0.000 0.301 138 H C 0.938 176.162 175.328 -0.173 0.000 1.073 138 H CA 1.923 57.831 56.048 -0.232 0.000 1.311 138 H CB 0.395 29.988 29.762 -0.281 0.000 1.379 138 H HN 0.628 nan 8.280 nan 0.000 0.494 139 R N -0.666 119.878 120.500 0.072 0.000 3.804 139 R HA -0.158 4.182 4.340 -0.000 0.000 0.459 139 R C -0.547 175.793 176.300 0.067 0.000 1.009 139 R CA 1.032 57.146 56.100 0.023 0.000 1.210 139 R CB -1.436 28.825 30.300 -0.065 0.000 1.860 139 R HN 0.353 nan 8.270 nan 0.000 0.526 140 D N 0.038 120.594 120.400 0.261 0.000 2.822 140 D HA 0.213 4.853 4.640 -0.000 0.000 0.327 140 D C -0.612 175.782 176.300 0.157 0.000 1.577 140 D CA -0.165 53.938 54.000 0.172 0.000 0.785 140 D CB 0.394 41.215 40.800 0.035 0.000 1.199 140 D HN 0.101 nan 8.370 nan 0.000 0.443 141 L N 1.642 122.881 121.223 0.026 0.000 2.416 141 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 141 L C 0.590 177.310 176.870 -0.249 0.000 1.161 141 L CA 0.403 55.102 54.840 -0.235 0.000 0.845 141 L CB 0.497 42.391 42.059 -0.275 0.000 1.119 141 L HN 0.071 nan 8.230 nan 0.000 0.464 142 K N 1.468 121.596 120.400 -0.453 0.000 2.931 142 K HA 0.255 4.575 4.320 -0.000 0.000 0.292 142 K C -2.907 173.220 176.600 -0.788 0.000 1.077 142 K CA -1.292 54.429 56.287 -0.945 0.000 0.829 142 K CB 0.703 32.484 32.500 -1.199 0.000 1.488 142 K HN -0.061 nan 8.250 nan 0.000 0.358 143 P HA -0.176 nan 4.420 nan 0.000 0.218 143 P C 0.656 177.757 177.300 -0.330 0.000 1.148 143 P CA 1.461 64.210 63.100 -0.586 0.000 0.822 143 P CB 0.125 31.370 31.700 -0.757 0.000 0.784 144 Q N -1.234 118.368 119.800 -0.330 0.000 2.291 144 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 144 Q C 1.284 177.211 176.000 -0.121 0.000 0.970 144 Q CA 1.037 56.740 55.803 -0.167 0.000 0.876 144 Q CB -0.791 27.870 28.738 -0.127 0.000 0.935 144 Q HN 0.279 nan 8.270 nan 0.000 0.455 145 N N -0.577 118.029 118.700 -0.157 0.000 2.236 145 N HA 0.189 4.929 4.740 -0.000 0.000 0.196 145 N C -0.641 174.822 175.510 -0.079 0.000 1.114 145 N CA 0.169 53.168 53.050 -0.085 0.000 0.859 145 N CB 0.904 39.353 38.487 -0.063 0.000 0.982 145 N HN 0.218 nan 8.380 nan 0.000 0.493 146 I N 1.468 121.973 120.570 -0.107 0.000 2.389 146 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 146 I C -0.365 175.734 176.117 -0.031 0.000 0.999 146 I CA -0.479 60.776 61.300 -0.074 0.000 1.129 146 I CB 1.652 39.590 38.000 -0.102 0.000 1.288 146 I HN -0.296 nan 8.210 nan 0.000 0.444 147 L N 6.395 127.617 121.223 -0.002 0.000 2.358 147 L HA 0.726 5.066 4.340 -0.000 0.000 0.268 147 L C -0.683 176.201 176.870 0.024 0.000 1.032 147 L CA -1.137 53.715 54.840 0.019 0.000 0.805 147 L CB 1.890 43.971 42.059 0.037 0.000 1.253 147 L HN 0.204 nan 8.230 nan 0.000 0.452 148 V N 0.377 120.317 119.914 0.043 0.000 2.577 148 V HA 0.405 4.525 4.120 -0.000 0.000 0.303 148 V C -0.460 175.686 176.094 0.088 0.000 1.042 148 V CA -0.425 61.908 62.300 0.055 0.000 0.872 148 V CB 1.844 33.702 31.823 0.059 0.000 0.998 148 V HN 0.776 nan 8.190 nan 0.000 0.423 149 S N 1.990 117.762 115.700 0.120 0.000 2.500 149 S HA 0.495 4.965 4.470 -0.000 0.000 0.301 149 S C 0.825 175.547 174.600 0.204 0.000 1.092 149 S CA 0.212 58.535 58.200 0.205 0.000 1.030 149 S CB 1.789 65.233 63.200 0.407 0.000 1.031 149 S HN 1.031 nan 8.310 nan 0.000 0.483 150 T N 0.630 115.276 114.554 0.155 0.000 3.086 150 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 150 T C 0.871 175.637 174.700 0.110 0.000 1.074 150 T CA 0.137 62.311 62.100 0.124 0.000 0.988 150 T CB -0.122 68.792 68.868 0.077 0.000 0.988 150 T HN 0.516 nan 8.240 nan 0.000 0.530 151 S N 1.696 117.463 115.700 0.111 0.000 2.568 151 S HA 0.154 4.624 4.470 -0.000 0.000 0.282 151 S C 1.598 176.164 174.600 -0.056 0.000 1.338 151 S CA 0.043 58.226 58.200 -0.027 0.000 1.045 151 S CB 0.727 63.825 63.200 -0.170 0.000 0.873 151 S HN 0.573 nan 8.310 nan 0.000 0.516 152 S N 4.042 119.692 115.700 -0.083 0.000 2.522 152 S HA 0.034 4.504 4.470 -0.000 0.000 0.227 152 S C 1.487 176.030 174.600 -0.094 0.000 0.986 152 S CA 0.012 58.181 58.200 -0.051 0.000 0.929 152 S CB -0.304 62.874 63.200 -0.037 0.000 0.769 152 S HN 0.826 nan 8.310 nan 0.000 0.529 153 R N -0.243 120.113 120.500 -0.241 0.000 2.285 153 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 153 R C 0.757 176.980 176.300 -0.128 0.000 1.068 153 R CA 1.050 56.989 56.100 -0.267 0.000 1.004 153 R CB -0.300 29.702 30.300 -0.496 0.000 0.873 153 R HN 0.452 nan 8.270 nan 0.000 0.467 154 F N -1.115 118.841 119.950 0.011 0.000 2.602 154 F HA 0.090 4.617 4.527 0.000 0.000 0.284 154 F C 2.310 178.112 175.800 0.004 0.000 1.111 154 F CA 0.774 58.778 58.000 0.006 0.000 1.405 154 F CB -0.288 38.720 39.000 0.012 0.000 1.121 154 F HN -0.028 nan 8.300 nan 0.000 0.603 155 T N -3.552 111.111 114.554 0.181 0.000 2.955 155 T HA 0.393 4.743 4.350 -0.000 0.000 0.251 155 T C 2.045 176.787 174.700 0.070 0.000 1.002 155 T CA 0.612 62.783 62.100 0.120 0.000 0.970 155 T CB -0.317 68.617 68.868 0.110 0.000 1.091 155 T HN -0.002 nan 8.240 nan 0.000 0.495 156 A N 1.996 124.846 122.820 0.050 0.000 1.908 156 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 156 A C 1.258 178.860 177.584 0.029 0.000 1.181 156 A CA 1.471 53.526 52.037 0.029 0.000 0.627 156 A CB -0.956 18.052 19.000 0.013 0.000 0.818 156 A HN 0.552 nan 8.150 nan 0.000 0.445 157 D N -0.180 120.241 120.400 0.035 0.000 2.338 157 D HA 0.301 4.941 4.640 -0.000 0.000 0.255 157 D C 0.401 176.717 176.300 0.026 0.000 1.237 157 D CA 0.124 54.140 54.000 0.027 0.000 0.883 157 D CB 0.579 41.396 40.800 0.027 0.000 1.087 157 D HN 0.387 nan 8.370 nan 0.000 0.485 158 Q N 2.230 122.042 119.800 0.019 0.000 2.188 158 Q HA 0.007 4.347 4.340 -0.000 0.000 0.212 158 Q C 1.358 177.364 176.000 0.010 0.000 0.846 158 Q CA -0.178 55.635 55.803 0.016 0.000 0.989 158 Q CB 0.432 29.181 28.738 0.017 0.000 1.114 158 Q HN 0.641 nan 8.270 nan 0.000 0.488 159 Q N -0.604 119.200 119.800 0.007 0.000 2.364 159 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 159 Q C 1.536 177.535 176.000 -0.001 0.000 0.977 159 Q CA 1.691 57.496 55.803 0.002 0.000 0.885 159 Q CB -0.083 28.655 28.738 0.000 0.000 0.941 159 Q HN 0.036 nan 8.270 nan 0.000 0.464 160 T N -1.090 113.463 114.554 -0.001 0.000 3.010 160 T HA 0.441 4.791 4.350 -0.000 0.000 0.257 160 T C 0.118 174.818 174.700 0.000 0.000 1.020 160 T CA 0.523 62.620 62.100 -0.005 0.000 0.938 160 T CB 0.402 69.263 68.868 -0.013 0.000 1.049 160 T HN 0.635 nan 8.240 nan 0.000 0.522 161 G N 0.639 109.443 108.800 0.006 0.000 2.535 161 G HA2 0.376 4.336 3.960 -0.000 0.000 0.662 161 G HA3 0.376 4.336 3.960 -0.000 0.000 0.662 161 G C -0.511 174.398 174.900 0.014 0.000 1.417 161 G CA -0.486 44.620 45.100 0.010 0.000 0.866 161 G HN 0.541 nan 8.290 nan 0.000 0.647 162 A N 1.720 124.551 122.820 0.018 0.000 2.444 162 A HA 0.624 4.944 4.320 -0.000 0.000 0.273 162 A C 0.334 177.932 177.584 0.024 0.000 1.136 162 A CA 0.097 52.147 52.037 0.023 0.000 0.799 162 A CB 0.215 19.230 19.000 0.024 0.000 1.081 162 A HN 0.541 nan 8.150 nan 0.000 0.509 163 E N 2.768 122.986 120.200 0.031 0.000 2.199 163 E HA 0.199 4.549 4.350 -0.000 0.000 0.265 163 E C -0.225 176.407 176.600 0.055 0.000 0.882 163 E CA -0.863 55.558 56.400 0.035 0.000 0.759 163 E CB 1.418 31.135 29.700 0.029 0.000 1.148 163 E HN 0.621 nan 8.360 nan 0.000 0.412 164 N N 1.192 119.929 118.700 0.063 0.000 2.300 164 N HA 0.060 4.800 4.740 -0.000 0.000 0.179 164 N C 0.088 175.657 175.510 0.098 0.000 1.016 164 N CA 0.764 53.864 53.050 0.083 0.000 0.876 164 N CB 0.375 38.925 38.487 0.104 0.000 0.979 164 N HN 0.390 nan 8.380 nan 0.000 0.432 165 L N 0.569 121.848 121.223 0.094 0.000 2.408 165 L HA 0.438 4.778 4.340 -0.000 0.000 0.268 165 L C -0.177 176.730 176.870 0.062 0.000 0.986 165 L CA -0.875 54.024 54.840 0.098 0.000 0.820 165 L CB 2.474 44.602 42.059 0.115 0.000 1.303 165 L HN -0.198 nan 8.230 nan 0.000 0.411 166 R N 2.952 123.485 120.500 0.056 0.000 2.265 166 R HA 0.500 4.840 4.340 -0.000 0.000 0.319 166 R C -0.526 175.734 176.300 -0.067 0.000 1.006 166 R CA -0.785 55.276 56.100 -0.065 0.000 0.880 166 R CB 1.524 31.648 30.300 -0.294 0.000 1.077 166 R HN 0.445 nan 8.270 nan 0.000 0.454 167 I N 5.638 126.164 120.570 -0.075 0.000 2.441 167 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 167 I C 0.225 176.286 176.117 -0.093 0.000 1.049 167 I CA -0.235 61.031 61.300 -0.058 0.000 1.381 167 I CB 0.682 38.664 38.000 -0.030 0.000 1.409 167 I HN 0.334 nan 8.210 nan 0.000 0.523 168 L N 7.484 128.673 121.223 -0.056 0.000 2.446 168 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 168 L C -0.185 176.696 176.870 0.017 0.000 0.975 168 L CA -0.561 54.256 54.840 -0.038 0.000 0.848 168 L CB 1.963 43.995 42.059 -0.044 0.000 1.225 168 L HN 0.389 nan 8.230 nan 0.000 0.410 169 I N 2.776 123.373 120.570 0.045 0.000 2.662 169 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 169 I C 0.900 177.166 176.117 0.248 0.000 1.161 169 I CA 0.735 62.079 61.300 0.074 0.000 1.415 169 I CB 0.611 38.625 38.000 0.023 0.000 1.385 169 I HN 0.738 nan 8.210 nan 0.000 0.552 170 S N 3.555 119.387 115.700 0.220 0.000 2.874 170 S HA 0.485 4.955 4.470 -0.000 0.000 0.318 170 S C -0.306 174.558 174.600 0.440 0.000 1.109 170 S CA -0.796 57.617 58.200 0.356 0.000 0.878 170 S CB 1.457 64.767 63.200 0.182 0.000 1.307 170 S HN 0.693 nan 8.310 nan 0.000 0.592 171 D N -0.439 120.183 120.400 0.370 0.000 3.133 171 D HA -0.141 4.499 4.640 -0.000 0.000 0.239 171 D C -0.739 175.646 176.300 0.141 0.000 1.136 171 D CA 0.149 54.283 54.000 0.223 0.000 0.898 171 D CB -1.439 39.425 40.800 0.106 0.000 0.959 171 D HN 0.464 nan 8.370 nan 0.000 0.415 172 F N 0.134 120.040 119.950 -0.073 0.000 2.795 172 F HA 0.257 4.784 4.527 -0.000 0.000 0.303 172 F C 2.403 178.084 175.800 -0.199 0.000 1.186 172 F CA 0.594 58.486 58.000 -0.180 0.000 1.415 172 F CB -0.068 38.873 39.000 -0.099 0.000 1.106 172 F HN 0.363 nan 8.300 nan 0.000 0.558 173 G N -0.046 108.709 108.800 -0.075 0.000 2.485 173 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.221 173 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.221 173 G C 1.499 176.331 174.900 -0.112 0.000 1.115 173 G CA 0.802 45.846 45.100 -0.093 0.000 0.751 173 G HN 0.446 nan 8.290 nan 0.000 0.567 174 L N 0.519 121.628 121.223 -0.189 0.000 2.858 174 L HA 0.228 4.568 4.340 -0.000 0.000 0.251 174 L C 1.423 178.170 176.870 -0.206 0.000 1.149 174 L CA -0.721 54.018 54.840 -0.167 0.000 0.955 174 L CB 0.241 42.206 42.059 -0.156 0.000 1.289 174 L HN 0.365 nan 8.230 nan 0.000 0.542 175 C N 0.283 119.416 119.300 -0.279 0.000 2.703 175 C HA 0.319 4.779 4.460 -0.000 0.000 0.411 175 C C 0.319 175.242 174.990 -0.112 0.000 1.290 175 C CA -0.590 58.270 59.018 -0.262 0.000 2.054 175 C CB 0.052 27.589 27.740 -0.338 0.000 2.732 175 C HN 0.369 nan 8.230 nan 0.000 0.650 176 K N 1.578 121.927 120.400 -0.085 0.000 2.513 176 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 176 K C -1.076 175.500 176.600 -0.040 0.000 0.939 176 K CA -0.473 55.782 56.287 -0.053 0.000 0.793 176 K CB 1.242 33.709 32.500 -0.056 0.000 1.241 176 K HN 0.783 nan 8.250 nan 0.000 0.431 177 K N 3.969 124.352 120.400 -0.029 0.000 2.258 177 K HA 0.286 4.606 4.320 -0.000 0.000 0.284 177 K C -0.646 175.933 176.600 -0.035 0.000 1.051 177 K CA -0.345 55.927 56.287 -0.025 0.000 0.923 177 K CB 0.486 32.976 32.500 -0.017 0.000 1.046 177 K HN 0.455 nan 8.250 nan 0.000 0.474 178 L N 4.121 125.318 121.223 -0.043 0.000 2.456 178 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 178 L C 0.147 176.997 176.870 -0.034 0.000 1.189 178 L CA -0.329 54.484 54.840 -0.044 0.000 0.846 178 L CB 0.429 42.454 42.059 -0.057 0.000 1.111 178 L HN 0.721 nan 8.230 nan 0.000 0.475 179 D N 1.248 121.630 120.400 -0.030 0.000 2.354 179 D HA 0.358 4.998 4.640 -0.000 0.000 0.238 179 D C 0.187 176.473 176.300 -0.023 0.000 1.250 179 D CA 0.069 54.054 54.000 -0.024 0.000 0.911 179 D CB 0.356 41.142 40.800 -0.022 0.000 1.163 179 D HN 0.663 nan 8.370 nan 0.000 0.456 196 S N 1.157 116.884 115.700 0.046 0.000 2.572 196 S HA 0.211 4.681 4.470 -0.000 0.000 0.228 196 S C 1.964 176.577 174.600 0.021 0.000 0.963 196 S CA 0.303 58.529 58.200 0.044 0.000 0.939 196 S CB 0.229 63.429 63.200 0.000 0.000 0.804 196 S HN 0.867 nan 8.310 nan 0.000 0.480 197 G N 0.242 109.031 108.800 -0.018 0.000 2.527 197 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 197 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 197 G C 0.411 175.141 174.900 -0.284 0.000 1.117 197 G CA 0.299 45.266 45.100 -0.222 0.000 0.759 197 G HN 0.637 nan 8.290 nan 0.000 0.556 198 W N -0.468 120.921 121.300 0.148 0.000 2.991 198 W HA 0.449 5.109 4.660 -0.000 0.000 0.391 198 W C 1.881 178.530 176.519 0.217 0.000 1.054 198 W CA -0.885 56.589 57.345 0.216 0.000 1.856 198 W CB 0.447 29.973 29.460 0.110 0.000 1.132 198 W HN -0.085 nan 8.180 nan 0.000 0.601 199 R N 1.233 121.884 120.500 0.252 0.000 2.048 199 R HA 0.427 4.767 4.340 -0.000 0.000 0.224 199 R C 0.543 176.785 176.300 -0.096 0.000 1.163 199 R CA 1.342 57.498 56.100 0.093 0.000 0.956 199 R CB -0.859 29.435 30.300 -0.011 0.000 0.849 199 R HN -0.062 nan 8.270 nan 0.000 0.435 200 A N -0.326 122.110 122.820 -0.639 0.000 2.187 200 A HA 0.063 4.383 4.320 -0.000 0.000 0.589 200 A C -2.352 174.752 177.584 -0.801 0.000 0.245 200 A CA -0.811 50.411 52.037 -1.358 0.000 0.252 200 A CB -0.595 17.987 19.000 -0.697 0.000 3.358 200 A HN 0.033 nan 8.150 nan 0.000 0.492 201 P HA -0.229 nan 4.420 nan 0.000 0.216 201 P C 1.311 178.436 177.300 -0.291 0.000 1.153 201 P CA 2.021 64.886 63.100 -0.393 0.000 0.858 201 P CB -0.021 31.480 31.700 -0.331 0.000 0.789 202 E N 0.283 120.293 120.200 -0.316 0.000 2.347 202 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 202 E C 1.909 178.409 176.600 -0.167 0.000 1.008 202 E CA 0.766 57.038 56.400 -0.213 0.000 0.852 202 E CB -1.057 28.525 29.700 -0.197 0.000 0.783 202 E HN 0.310 nan 8.360 nan 0.000 0.505 203 L N -0.208 120.900 121.223 -0.193 0.000 2.418 203 L HA -0.009 4.331 4.340 -0.000 0.000 0.218 203 L C 1.961 178.764 176.870 -0.112 0.000 1.125 203 L CA 0.088 54.847 54.840 -0.135 0.000 0.835 203 L CB -0.018 41.964 42.059 -0.127 0.000 0.953 203 L HN 0.093 nan 8.230 nan 0.000 0.454 204 L N -0.722 120.421 121.223 -0.133 0.000 2.316 204 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 204 L C 1.262 178.088 176.870 -0.073 0.000 1.070 204 L CA 0.677 55.456 54.840 -0.101 0.000 0.820 204 L CB -0.339 41.646 42.059 -0.123 0.000 0.992 204 L HN 0.136 nan 8.230 nan 0.000 0.466 205 E N 1.839 121.992 120.200 -0.077 0.000 2.708 205 E HA -0.166 4.184 4.350 -0.000 0.000 0.260 205 E C 0.028 176.604 176.600 -0.040 0.000 0.937 205 E CA 0.004 56.374 56.400 -0.049 0.000 0.953 205 E CB 0.430 30.092 29.700 -0.064 0.000 0.915 205 E HN 0.310 nan 8.360 nan 0.000 0.487 206 E N 3.009 123.194 120.200 -0.026 0.000 2.384 206 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 206 E C -0.635 175.952 176.600 -0.022 0.000 1.012 206 E CA -0.251 56.137 56.400 -0.021 0.000 0.901 206 E CB 0.667 30.358 29.700 -0.014 0.000 0.967 206 E HN 0.424 nan 8.360 nan 0.000 0.435 207 S N 3.723 119.410 115.700 -0.023 0.000 2.571 207 S HA -0.114 4.356 4.470 -0.000 0.000 0.298 207 S C 0.109 174.699 174.600 -0.016 0.000 1.280 207 S CA -0.364 57.823 58.200 -0.021 0.000 1.052 207 S CB 0.223 63.412 63.200 -0.019 0.000 0.799 207 S HN 0.714 nan 8.310 nan 0.000 0.501 208 N N 1.409 120.100 118.700 -0.016 0.000 2.491 208 N HA 0.235 4.975 4.740 -0.000 0.000 0.274 208 N C -0.103 175.400 175.510 -0.011 0.000 1.023 208 N CA -0.655 52.388 53.050 -0.012 0.000 0.902 208 N CB 1.071 39.551 38.487 -0.011 0.000 1.267 208 N HN 0.567 nan 8.380 nan 0.000 0.503 209 N N 2.639 121.333 118.700 -0.009 0.000 2.364 209 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 209 N C 1.099 176.604 175.510 -0.008 0.000 1.022 209 N CA 0.758 53.802 53.050 -0.009 0.000 0.883 209 N CB 0.209 38.691 38.487 -0.008 0.000 0.965 209 N HN 0.631 nan 8.380 nan 0.000 0.438 210 L N 0.056 121.274 121.223 -0.007 0.000 2.611 210 L HA 0.159 4.499 4.340 -0.000 0.000 0.229 210 L C -0.065 176.800 176.870 -0.007 0.000 1.137 210 L CA 0.236 55.072 54.840 -0.006 0.000 0.901 210 L CB 0.076 42.132 42.059 -0.004 0.000 1.098 210 L HN -0.023 nan 8.230 nan 0.000 0.456 211 Q N 0.009 119.803 119.800 -0.010 0.000 2.331 211 Q HA 0.292 4.632 4.340 -0.000 0.000 0.272 211 Q C -0.182 175.809 176.000 -0.015 0.000 1.062 211 Q CA -0.548 55.248 55.803 -0.012 0.000 0.806 211 Q CB 2.507 31.237 28.738 -0.013 0.000 1.312 211 Q HN 0.124 nan 8.270 nan 0.000 0.431 212 T N -1.018 113.526 114.554 -0.015 0.000 2.926 212 T HA 0.125 4.475 4.350 -0.000 0.000 0.307 212 T C 0.987 175.674 174.700 -0.023 0.000 1.059 212 T CA -0.334 61.755 62.100 -0.018 0.000 1.122 212 T CB 1.013 69.871 68.868 -0.017 0.000 0.972 212 T HN 0.513 nan 8.240 nan 0.000 0.545 213 K N 1.886 122.271 120.400 -0.025 0.000 1.977 213 K HA -0.058 4.262 4.320 -0.000 0.000 0.218 213 K C 1.340 177.917 176.600 -0.039 0.000 1.051 213 K CA 1.455 57.723 56.287 -0.032 0.000 0.953 213 K CB -0.318 32.163 32.500 -0.033 0.000 0.727 213 K HN 0.734 nan 8.250 nan 0.000 0.445 214 R N -0.330 120.146 120.500 -0.040 0.000 2.980 214 R HA 0.079 4.419 4.340 -0.000 0.000 0.285 214 R C 0.766 177.040 176.300 -0.044 0.000 1.072 214 R CA 0.647 56.724 56.100 -0.039 0.000 1.203 214 R CB -0.016 30.260 30.300 -0.041 0.000 1.163 214 R HN 0.240 nan 8.270 nan 0.000 0.545 215 R N -1.788 118.686 120.500 -0.042 0.000 1.337 215 R HA -0.174 4.166 4.340 -0.000 0.000 0.059 215 R C -0.875 175.397 176.300 -0.048 0.000 0.946 215 R CA 1.324 57.400 56.100 -0.041 0.000 1.968 215 R CB -1.329 28.949 30.300 -0.036 0.000 0.304 215 R HN 0.553 nan 8.270 nan 0.000 0.721 216 L N -0.214 120.976 121.223 -0.054 0.000 0.610 216 L HA -0.180 4.160 4.340 -0.000 0.000 0.357 216 L C -0.011 176.819 176.870 -0.067 0.000 1.004 216 L CA 0.825 55.627 54.840 -0.063 0.000 1.222 216 L CB -1.096 40.925 42.059 -0.064 0.000 0.146 216 L HN 0.651 nan 8.230 nan 0.000 0.122 217 T N -1.190 113.319 114.554 -0.074 0.000 2.807 217 T HA 0.663 5.013 4.350 -0.000 0.000 0.277 217 T C 0.804 175.432 174.700 -0.120 0.000 1.006 217 T CA -0.511 61.535 62.100 -0.089 0.000 1.006 217 T CB 1.790 70.614 68.868 -0.074 0.000 1.274 217 T HN 0.582 nan 8.240 nan 0.000 0.569 218 R N 0.518 120.904 120.500 -0.191 0.000 2.200 218 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 218 R C 2.643 178.886 176.300 -0.095 0.000 1.127 218 R CA 1.557 57.461 56.100 -0.326 0.000 0.989 218 R CB -0.495 29.436 30.300 -0.615 0.000 0.869 218 R HN 0.801 nan 8.270 nan 0.000 0.459 219 S N 0.141 115.817 115.700 -0.040 0.000 2.474 219 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 219 S C 1.859 176.492 174.600 0.055 0.000 0.997 219 S CA 0.679 58.895 58.200 0.027 0.000 0.949 219 S CB -0.236 62.971 63.200 0.012 0.000 0.766 219 S HN 0.221 nan 8.310 nan 0.000 0.517 220 I N 3.319 123.900 120.570 0.019 0.000 2.208 220 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 220 I C 2.207 178.390 176.117 0.110 0.000 1.097 220 I CA 1.960 63.280 61.300 0.033 0.000 1.363 220 I CB -0.292 37.696 38.000 -0.019 0.000 1.051 220 I HN 0.469 nan 8.210 nan 0.000 0.413 221 D N -0.049 120.426 120.400 0.125 0.000 2.347 221 D HA -0.109 4.531 4.640 -0.000 0.000 0.213 221 D C 1.881 178.223 176.300 0.069 0.000 0.985 221 D CA 0.685 54.761 54.000 0.127 0.000 0.879 221 D CB -0.223 40.661 40.800 0.140 0.000 0.919 221 D HN 0.199 nan 8.370 nan 0.000 0.526 222 I N 0.042 120.671 120.570 0.098 0.000 2.353 222 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 222 I C 2.013 178.116 176.117 -0.023 0.000 1.119 222 I CA 0.474 61.776 61.300 0.005 0.000 1.417 222 I CB -1.065 36.966 38.000 0.052 0.000 1.078 222 I HN 0.003 nan 8.210 nan 0.000 0.421 223 F N 2.510 122.423 119.950 -0.061 0.000 2.075 223 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 223 F C 2.844 178.620 175.800 -0.040 0.000 1.113 223 F CA 2.130 60.099 58.000 -0.053 0.000 1.218 223 F CB -0.235 38.744 39.000 -0.036 0.000 0.984 223 F HN 0.123 nan 8.300 nan 0.000 0.472 224 S N 0.371 116.202 115.700 0.218 0.000 2.383 224 S HA -0.287 4.183 4.470 -0.000 0.000 0.227 224 S C 2.177 176.768 174.600 -0.016 0.000 1.026 224 S CA 1.251 59.557 58.200 0.177 0.000 0.981 224 S CB -0.965 62.398 63.200 0.271 0.000 0.818 224 S HN 0.631 nan 8.310 nan 0.000 0.472 225 M N 1.969 121.484 119.600 -0.142 0.000 2.159 225 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 225 M C 2.114 178.075 176.300 -0.564 0.000 1.063 225 M CA 1.803 56.909 55.300 -0.324 0.000 1.110 225 M CB -0.676 31.676 32.600 -0.412 0.000 1.374 225 M HN 0.502 nan 8.290 nan 0.000 0.411 226 G N -0.895 107.590 108.800 -0.525 0.000 2.464 226 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 226 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 226 G C 1.354 176.094 174.900 -0.266 0.000 1.138 226 G CA 0.747 45.556 45.100 -0.486 0.000 0.793 226 G HN 0.552 nan 8.290 nan 0.000 0.539 227 C N 0.010 119.142 119.300 -0.279 0.000 2.429 227 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 227 C C 3.000 178.143 174.990 0.255 0.000 1.262 227 C CA 0.626 59.564 59.018 -0.135 0.000 1.733 227 C CB -0.794 26.818 27.740 -0.213 0.000 2.010 227 C HN 0.290 nan 8.230 nan 0.000 0.483 228 V N 0.301 120.361 119.914 0.244 0.000 2.427 228 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 228 V C 2.238 178.595 176.094 0.437 0.000 1.051 228 V CA 1.775 64.249 62.300 0.290 0.000 1.048 228 V CB -0.748 31.122 31.823 0.078 0.000 0.666 228 V HN 0.353 nan 8.190 nan 0.000 0.456 229 F N -0.391 119.623 119.950 0.106 0.000 2.095 229 F HA -0.183 4.344 4.527 0.000 0.000 0.298 229 F C 2.373 178.242 175.800 0.115 0.000 1.104 229 F CA 1.471 59.523 58.000 0.086 0.000 1.232 229 F CB -1.280 37.745 39.000 0.041 0.000 0.987 229 F HN 0.208 nan 8.300 nan 0.000 0.475 230 Y N -0.706 119.723 120.300 0.215 0.000 2.145 230 Y HA -0.305 4.245 4.550 0.000 0.000 0.286 230 Y C 2.629 178.630 175.900 0.169 0.000 1.145 230 Y CA 1.548 59.711 58.100 0.105 0.000 1.148 230 Y CB -1.228 37.235 38.460 0.005 0.000 0.981 230 Y HN 0.143 nan 8.280 nan 0.000 0.507 231 Y N 0.090 120.491 120.300 0.169 0.000 2.102 231 Y HA -0.367 4.183 4.550 -0.000 0.000 0.280 231 Y C 2.207 178.125 175.900 0.029 0.000 1.178 231 Y CA 2.364 60.553 58.100 0.148 0.000 1.146 231 Y CB -0.507 38.148 38.460 0.326 0.000 0.968 231 Y HN 0.166 nan 8.280 nan 0.000 0.504 232 I N -0.390 120.267 120.570 0.146 0.000 2.163 232 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 232 I C 2.214 178.276 176.117 -0.091 0.000 1.081 232 I CA 1.333 62.650 61.300 0.029 0.000 1.353 232 I CB -0.412 37.646 38.000 0.097 0.000 1.054 232 I HN 0.224 nan 8.210 nan 0.000 0.407 233 L N 0.242 121.389 121.223 -0.127 0.000 2.201 233 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 233 L C 2.339 179.042 176.870 -0.280 0.000 1.105 233 L CA 1.384 56.113 54.840 -0.185 0.000 0.775 233 L CB -0.593 41.373 42.059 -0.155 0.000 0.913 233 L HN 0.362 nan 8.230 nan 0.000 0.440 234 S N -1.468 113.967 115.700 -0.441 0.000 2.556 234 S HA 0.071 4.541 4.470 -0.000 0.000 0.216 234 S C 0.711 175.127 174.600 -0.308 0.000 0.970 234 S CA -0.425 57.492 58.200 -0.471 0.000 0.912 234 S CB -0.056 62.645 63.200 -0.832 0.000 0.790 234 S HN 0.327 nan 8.310 nan 0.000 0.504 235 K N 0.611 120.841 120.400 -0.284 0.000 3.096 235 K HA -0.140 4.180 4.320 -0.000 0.000 0.266 235 K C 0.699 177.096 176.600 -0.340 0.000 1.043 235 K CA 0.379 56.512 56.287 -0.257 0.000 0.758 235 K CB -2.045 30.364 32.500 -0.151 0.000 1.260 235 K HN 0.976 nan 8.250 nan 0.000 0.481 236 G N -0.972 107.484 108.800 -0.573 0.000 2.175 236 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.182 236 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.182 236 G C -0.074 174.741 174.900 -0.142 0.000 1.003 236 G CA -0.081 44.628 45.100 -0.653 0.000 0.666 236 G HN 0.118 nan 8.290 nan 0.000 0.506 237 K N 0.192 120.569 120.400 -0.039 0.000 2.177 237 K HA 0.659 4.979 4.320 -0.000 0.000 0.238 237 K C -0.650 176.240 176.600 0.485 0.000 1.015 237 K CA -0.738 55.677 56.287 0.214 0.000 0.922 237 K CB 1.191 33.805 32.500 0.190 0.000 1.127 237 K HN 0.274 nan 8.250 nan 0.000 0.469 238 H N 1.035 120.312 119.070 0.344 0.000 2.679 238 H HA 0.215 4.771 4.556 -0.000 0.000 0.360 238 H C -2.138 173.284 175.328 0.157 0.000 1.105 238 H CA -1.960 54.241 56.048 0.255 0.000 1.196 238 H CB 2.177 31.929 29.762 -0.017 0.000 1.636 238 H HN 0.105 nan 8.280 nan 0.000 0.531 239 P HA -0.106 nan 4.420 nan 0.000 0.217 239 P C 0.659 177.796 177.300 -0.272 0.000 1.148 239 P CA 1.283 64.124 63.100 -0.432 0.000 0.828 239 P CB -0.048 31.151 31.700 -0.835 0.000 0.783 240 F N -2.088 118.057 119.950 0.325 0.000 2.732 240 F HA 0.330 4.857 4.527 -0.000 0.000 0.303 240 F C 1.907 177.740 175.800 0.055 0.000 1.110 240 F CA 0.176 58.298 58.000 0.202 0.000 1.355 240 F CB -0.144 38.982 39.000 0.210 0.000 1.081 240 F HN -0.068 nan 8.300 nan 0.000 0.565 241 G N -0.482 108.404 108.800 0.142 0.000 2.477 241 G HA2 0.078 4.038 3.960 -0.000 0.000 0.197 241 G HA3 0.078 4.038 3.960 -0.000 0.000 0.197 241 G C -0.495 174.407 174.900 0.005 0.000 1.860 241 G CA -0.044 45.130 45.100 0.123 0.000 0.714 241 G HN 0.197 nan 8.290 nan 0.000 0.782 242 D N 0.366 120.782 120.400 0.026 0.000 2.398 242 D HA 0.126 4.766 4.640 -0.000 0.000 0.247 242 D C 1.457 177.689 176.300 -0.113 0.000 1.227 242 D CA -0.179 53.813 54.000 -0.013 0.000 0.980 242 D CB 0.872 41.715 40.800 0.072 0.000 1.106 242 D HN 0.545 nan 8.370 nan 0.000 0.493 243 K N -0.708 119.568 120.400 -0.208 0.000 2.442 243 K HA -0.204 4.116 4.320 -0.000 0.000 0.198 243 K C 0.976 177.383 176.600 -0.321 0.000 1.044 243 K CA 1.102 57.199 56.287 -0.317 0.000 0.948 243 K CB -0.439 31.840 32.500 -0.368 0.000 0.762 243 K HN 0.416 nan 8.250 nan 0.000 0.472 244 Y N 0.966 121.247 120.300 -0.032 0.000 2.476 244 Y HA 0.139 4.689 4.550 -0.000 0.000 0.283 244 Y C 2.029 177.917 175.900 -0.019 0.000 1.109 244 Y CA 0.519 58.608 58.100 -0.019 0.000 1.246 244 Y CB 0.562 39.019 38.460 -0.005 0.000 1.068 244 Y HN 0.072 nan 8.280 nan 0.000 0.552 245 S N -0.996 114.769 115.700 0.108 0.000 2.511 245 S HA 0.079 4.549 4.470 -0.000 0.000 0.214 245 S C 1.831 176.457 174.600 0.043 0.000 0.997 245 S CA -0.166 58.082 58.200 0.080 0.000 0.908 245 S CB 0.249 63.502 63.200 0.089 0.000 0.803 245 S HN 0.272 nan 8.310 nan 0.000 0.504 246 R N 1.824 122.305 120.500 -0.031 0.000 2.070 246 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 246 R C 2.089 178.353 176.300 -0.061 0.000 1.138 246 R CA 1.683 57.732 56.100 -0.084 0.000 0.936 246 R CB -0.140 29.981 30.300 -0.299 0.000 0.839 246 R HN 0.402 nan 8.270 nan 0.000 0.429 247 E N -0.520 119.631 120.200 -0.082 0.000 2.051 247 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 247 E C 1.963 178.538 176.600 -0.042 0.000 0.991 247 E CA 1.630 57.983 56.400 -0.079 0.000 0.799 247 E CB -0.089 29.572 29.700 -0.066 0.000 0.748 247 E HN 0.278 nan 8.360 nan 0.000 0.449 248 S N 0.738 116.436 115.700 -0.003 0.000 2.383 248 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 248 S C 1.755 176.383 174.600 0.047 0.000 1.026 248 S CA 1.253 59.463 58.200 0.017 0.000 0.981 248 S CB -0.177 63.038 63.200 0.025 0.000 0.818 248 S HN 0.143 nan 8.310 nan 0.000 0.472 249 N N 1.588 120.345 118.700 0.096 0.000 2.188 249 N HA 0.094 4.834 4.740 -0.000 0.000 0.184 249 N C 1.727 177.412 175.510 0.292 0.000 1.018 249 N CA 1.426 54.611 53.050 0.225 0.000 0.858 249 N CB -0.531 38.152 38.487 0.327 0.000 0.989 249 N HN 0.525 nan 8.380 nan 0.000 0.426 250 I N 0.844 121.389 120.570 -0.043 0.000 2.142 250 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 250 I C 1.912 177.997 176.117 -0.054 0.000 1.078 250 I CA 0.974 62.035 61.300 -0.398 0.000 1.343 250 I CB -0.294 37.396 38.000 -0.517 0.000 1.046 250 I HN 0.032 nan 8.210 nan 0.000 0.405 251 I N 0.504 121.056 120.570 -0.031 0.000 2.335 251 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 251 I C 2.318 178.463 176.117 0.047 0.000 1.129 251 I CA 1.528 62.847 61.300 0.031 0.000 1.402 251 I CB -0.360 37.641 38.000 0.001 0.000 1.069 251 I HN 0.209 nan 8.210 nan 0.000 0.424 252 R N 0.416 120.925 120.500 0.014 0.000 2.300 252 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 252 R C 1.313 177.540 176.300 -0.123 0.000 0.920 252 R CA 0.623 56.687 56.100 -0.061 0.000 1.046 252 R CB 0.348 30.644 30.300 -0.008 0.000 0.984 252 R HN 0.421 nan 8.270 nan 0.000 0.493 253 G N 1.788 110.616 108.800 0.047 0.000 2.147 253 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 253 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 253 G C -0.014 175.025 174.900 0.231 0.000 1.005 253 G CA -0.197 45.019 45.100 0.195 0.000 0.713 253 G HN 0.229 nan 8.290 nan 0.000 0.515 254 I N 1.031 121.773 120.570 0.286 0.000 2.312 254 I HA 0.671 4.841 4.170 -0.000 0.000 0.290 254 I C 0.291 176.457 176.117 0.082 0.000 1.008 254 I CA -1.085 60.262 61.300 0.078 0.000 1.226 254 I CB 0.579 38.607 38.000 0.048 0.000 1.371 254 I HN 0.225 nan 8.210 nan 0.000 0.468 255 F N 3.946 123.733 119.950 -0.271 0.000 2.643 255 F HA 0.887 5.414 4.527 -0.000 0.000 0.314 255 F C -0.597 174.976 175.800 -0.379 0.000 1.096 255 F CA -1.026 56.607 58.000 -0.612 0.000 0.953 255 F CB 1.519 39.769 39.000 -1.250 0.000 1.345 255 F HN 0.353 nan 8.300 nan 0.000 0.468 256 S N 1.087 116.750 115.700 -0.063 0.000 2.579 256 S HA 0.756 5.226 4.470 -0.000 0.000 0.272 256 S C -1.294 173.185 174.600 -0.202 0.000 1.141 256 S CA -0.821 57.343 58.200 -0.060 0.000 0.843 256 S CB 1.848 65.010 63.200 -0.063 0.000 1.122 256 S HN 0.959 nan 8.310 nan 0.000 0.468 257 L N 0.922 122.061 121.223 -0.140 0.000 3.439 257 L HA 0.341 4.681 4.340 -0.000 0.000 0.313 257 L C -0.689 176.254 176.870 0.120 0.000 1.292 257 L CA -0.273 54.408 54.840 -0.265 0.000 1.020 257 L CB 0.199 42.133 42.059 -0.208 0.000 1.424 257 L HN 0.795 nan 8.230 nan 0.000 0.612 258 D N -1.140 119.337 120.400 0.130 0.000 2.722 258 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 258 D C 0.169 176.551 176.300 0.136 0.000 1.249 258 D CA -0.094 53.982 54.000 0.127 0.000 0.830 258 D CB 0.294 41.131 40.800 0.063 0.000 1.025 258 D HN 0.210 nan 8.370 nan 0.000 0.486 259 E N 0.619 120.946 120.200 0.213 0.000 4.052 259 E HA 0.187 4.537 4.350 -0.000 0.000 0.219 259 E C -0.303 176.267 176.600 -0.050 0.000 1.166 259 E CA -0.219 56.228 56.400 0.078 0.000 1.338 259 E CB 0.692 30.443 29.700 0.084 0.000 1.212 259 E HN 0.296 nan 8.360 nan 0.000 0.432 260 M N 1.642 121.218 119.600 -0.040 0.000 3.561 260 M HA 0.157 4.637 4.480 -0.000 0.000 0.230 260 M C 0.791 177.005 176.300 -0.143 0.000 1.387 260 M CA 0.141 55.364 55.300 -0.129 0.000 1.570 260 M CB -0.190 32.369 32.600 -0.068 0.000 1.057 260 M HN 0.053 nan 8.290 nan 0.000 0.607 261 K N -0.407 119.908 120.400 -0.142 0.000 2.283 261 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 261 K C 1.752 178.241 176.600 -0.186 0.000 1.048 261 K CA 0.866 57.078 56.287 -0.125 0.000 0.948 261 K CB -0.125 32.327 32.500 -0.080 0.000 0.742 261 K HN 0.555 nan 8.250 nan 0.000 0.458 262 C N 1.143 120.328 119.300 -0.191 0.000 2.419 262 C HA 0.004 4.464 4.460 -0.000 0.000 0.281 262 C C 1.041 175.787 174.990 -0.407 0.000 1.336 262 C CA 0.272 59.167 59.018 -0.204 0.000 1.770 262 C CB -0.649 27.019 27.740 -0.121 0.000 1.929 262 C HN 0.284 nan 8.230 nan 0.000 0.509 263 L N 0.019 120.992 121.223 -0.417 0.000 2.325 263 L HA 0.358 4.697 4.340 -0.000 0.000 0.278 263 L C 0.874 177.444 176.870 -0.499 0.000 1.023 263 L CA -0.431 54.170 54.840 -0.398 0.000 0.811 263 L CB 1.008 42.945 42.059 -0.203 0.000 1.249 263 L HN 0.288 nan 8.230 nan 0.000 0.431 264 H N -0.706 118.346 119.070 -0.029 0.000 2.927 264 H HA 0.098 4.654 4.556 0.000 0.000 0.255 264 H C -0.279 175.032 175.328 -0.028 0.000 0.974 264 H CA -0.214 55.819 56.048 -0.025 0.000 1.199 264 H CB 0.885 30.636 29.762 -0.018 0.000 1.447 264 H HN 0.513 nan 8.280 nan 0.000 0.467 265 D N 1.704 122.141 120.400 0.062 0.000 2.336 265 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 265 D C 1.174 177.472 176.300 -0.004 0.000 1.213 265 D CA -0.077 53.942 54.000 0.032 0.000 0.870 265 D CB 0.896 41.721 40.800 0.042 0.000 1.076 265 D HN 0.067 nan 8.370 nan 0.000 0.483 266 R N 1.588 122.079 120.500 -0.016 0.000 2.096 266 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 266 R C 2.253 178.538 176.300 -0.025 0.000 1.127 266 R CA 1.565 57.646 56.100 -0.031 0.000 0.968 266 R CB -0.015 30.255 30.300 -0.051 0.000 0.861 266 R HN 0.553 nan 8.270 nan 0.000 0.440 267 S N 0.614 116.306 115.700 -0.014 0.000 2.400 267 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 267 S C 1.910 176.515 174.600 0.008 0.000 1.025 267 S CA 1.029 59.235 58.200 0.009 0.000 0.993 267 S CB -0.333 62.890 63.200 0.038 0.000 0.808 267 S HN 0.266 nan 8.310 nan 0.000 0.478 268 L N 0.304 121.523 121.223 -0.007 0.000 2.240 268 L HA 0.189 4.529 4.340 -0.000 0.000 0.211 268 L C 2.428 179.263 176.870 -0.059 0.000 1.106 268 L CA 0.629 55.441 54.840 -0.046 0.000 0.793 268 L CB -0.424 41.600 42.059 -0.060 0.000 0.927 268 L HN 0.307 nan 8.230 nan 0.000 0.446 269 I N -0.076 120.470 120.570 -0.040 0.000 2.315 269 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 269 I C 2.755 178.872 176.117 0.001 0.000 1.117 269 I CA 1.064 62.347 61.300 -0.028 0.000 1.404 269 I CB -0.326 37.658 38.000 -0.025 0.000 1.071 269 I HN 0.189 nan 8.210 nan 0.000 0.419 270 A N 0.608 123.435 122.820 0.012 0.000 1.898 270 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 270 A C 2.166 179.793 177.584 0.073 0.000 1.181 270 A CA 1.585 53.656 52.037 0.056 0.000 0.620 270 A CB -0.468 18.563 19.000 0.051 0.000 0.819 270 A HN 0.429 nan 8.150 nan 0.000 0.442 271 E N -0.164 120.054 120.200 0.029 0.000 2.072 271 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 271 E C 2.281 178.864 176.600 -0.029 0.000 0.982 271 E CA 0.831 57.250 56.400 0.032 0.000 0.803 271 E CB -0.285 29.381 29.700 -0.056 0.000 0.755 271 E HN 0.583 nan 8.360 nan 0.000 0.453 272 A N 0.974 123.739 122.820 -0.092 0.000 1.933 272 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 272 A C 2.340 179.892 177.584 -0.052 0.000 1.175 272 A CA 1.860 53.829 52.037 -0.114 0.000 0.628 272 A CB -0.915 18.029 19.000 -0.092 0.000 0.814 272 A HN 0.180 nan 8.150 nan 0.000 0.444 273 T N -0.198 114.357 114.554 0.001 0.000 2.674 273 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 273 T C 1.690 176.401 174.700 0.017 0.000 1.039 273 T CA 1.772 63.888 62.100 0.028 0.000 1.150 273 T CB -0.483 68.426 68.868 0.069 0.000 0.864 273 T HN 0.708 nan 8.240 nan 0.000 0.427 274 D N 0.612 121.039 120.400 0.046 0.000 2.116 274 D HA -0.126 4.514 4.640 -0.000 0.000 0.193 274 D C 2.013 178.290 176.300 -0.038 0.000 0.998 274 D CA 0.887 54.927 54.000 0.067 0.000 0.836 274 D CB -0.337 40.571 40.800 0.180 0.000 0.951 274 D HN 0.159 nan 8.370 nan 0.000 0.449 275 L N 0.314 121.371 121.223 -0.277 0.000 1.994 275 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 275 L C 2.208 178.967 176.870 -0.185 0.000 1.071 275 L CA 1.631 56.197 54.840 -0.457 0.000 0.745 275 L CB -0.693 40.930 42.059 -0.727 0.000 0.892 275 L HN 0.255 nan 8.230 nan 0.000 0.431 276 I N -0.601 119.886 120.570 -0.139 0.000 2.252 276 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 276 I C 2.510 178.476 176.117 -0.251 0.000 1.102 276 I CA 1.315 62.526 61.300 -0.149 0.000 1.385 276 I CB -0.412 37.532 38.000 -0.093 0.000 1.064 276 I HN 0.462 nan 8.210 nan 0.000 0.414 277 S N 0.311 115.895 115.700 -0.192 0.000 2.419 277 S HA -0.219 4.251 4.470 -0.000 0.000 0.233 277 S C 1.827 176.379 174.600 -0.080 0.000 1.016 277 S CA 0.917 58.995 58.200 -0.203 0.000 0.974 277 S CB -0.420 62.859 63.200 0.133 0.000 0.786 277 S HN 0.526 nan 8.310 nan 0.000 0.492 278 Q N 0.637 120.417 119.800 -0.033 0.000 2.137 278 Q HA 0.159 4.499 4.340 -0.000 0.000 0.198 278 Q C 2.316 178.304 176.000 -0.019 0.000 0.960 278 Q CA 1.280 57.093 55.803 0.016 0.000 0.847 278 Q CB -0.405 28.361 28.738 0.047 0.000 0.915 278 Q HN 0.596 nan 8.270 nan 0.000 0.448 279 M N 0.814 120.358 119.600 -0.093 0.000 2.202 279 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 279 M C 1.957 178.193 176.300 -0.106 0.000 1.063 279 M CA 1.378 56.607 55.300 -0.118 0.000 1.097 279 M CB -0.390 32.073 32.600 -0.229 0.000 1.382 279 M HN 0.300 nan 8.290 nan 0.000 0.413 280 I N -2.910 117.540 120.570 -0.201 0.000 3.914 280 I HA 0.243 4.412 4.170 -0.000 0.000 0.333 280 I C 0.144 176.393 176.117 0.219 0.000 1.449 280 I CA -0.623 60.563 61.300 -0.191 0.000 1.135 280 I CB -0.365 37.285 38.000 -0.583 0.000 1.073 280 I HN -0.053 nan 8.210 nan 0.000 0.401 281 D N 2.485 122.999 120.400 0.190 0.000 2.571 281 D HA -0.186 4.454 4.640 -0.000 0.000 0.231 281 D C 1.156 177.674 176.300 0.364 0.000 1.133 281 D CA 0.727 54.906 54.000 0.298 0.000 0.862 281 D CB 0.523 41.441 40.800 0.198 0.000 1.179 281 D HN 0.399 nan 8.370 nan 0.000 0.474 282 H N 2.737 121.990 119.070 0.306 0.000 2.390 282 H HA -0.197 4.359 4.556 -0.000 0.000 0.298 282 H C 0.034 175.420 175.328 0.095 0.000 1.106 282 H CA 1.148 57.314 56.048 0.197 0.000 1.297 282 H CB 0.484 30.353 29.762 0.179 0.000 1.375 282 H HN 0.409 nan 8.280 nan 0.000 0.509 283 D N 0.293 120.739 120.400 0.076 0.000 2.313 283 D HA 0.055 4.695 4.640 -0.000 0.000 0.239 283 D C -1.621 174.684 176.300 0.009 0.000 1.142 283 D CA -2.417 51.584 54.000 0.002 0.000 0.847 283 D CB 1.481 42.317 40.800 0.060 0.000 1.082 283 D HN 0.141 nan 8.370 nan 0.000 0.480 284 P HA -0.075 nan 4.420 nan 0.000 0.222 284 P C 1.412 178.718 177.300 0.010 0.000 1.147 284 P CA 0.658 63.748 63.100 -0.016 0.000 0.790 284 P CB 0.348 32.013 31.700 -0.059 0.000 0.780 285 L N -0.895 120.334 121.223 0.010 0.000 2.492 285 L HA 0.053 4.393 4.340 -0.000 0.000 0.223 285 L C 2.068 178.960 176.870 0.038 0.000 1.132 285 L CA 0.906 55.757 54.840 0.019 0.000 0.850 285 L CB -0.591 41.475 42.059 0.013 0.000 0.966 285 L HN -0.052 nan 8.230 nan 0.000 0.454 286 K N 0.065 120.495 120.400 0.050 0.000 2.393 286 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 286 K C 0.357 177.001 176.600 0.074 0.000 1.026 286 K CA -0.114 56.212 56.287 0.066 0.000 1.064 286 K CB 0.309 32.855 32.500 0.078 0.000 0.833 286 K HN 0.238 nan 8.250 nan 0.000 0.521 287 R N 2.566 123.109 120.500 0.072 0.000 2.491 287 R HA 0.103 4.443 4.340 -0.000 0.000 0.283 287 R C -2.327 174.016 176.300 0.071 0.000 1.072 287 R CA -1.605 54.538 56.100 0.072 0.000 1.048 287 R CB -0.008 30.340 30.300 0.079 0.000 0.983 287 R HN -0.010 nan 8.270 nan 0.000 0.450 288 P HA -0.023 nan 4.420 nan 0.000 0.272 288 P C -0.126 177.228 177.300 0.091 0.000 1.223 288 P CA -0.281 62.877 63.100 0.096 0.000 0.784 288 P CB 0.502 32.272 31.700 0.117 0.000 0.923 289 T N -1.589 113.026 114.554 0.103 0.000 2.795 289 T HA 0.196 4.546 4.350 -0.000 0.000 0.314 289 T C 1.594 176.361 174.700 0.111 0.000 1.069 289 T CA 0.100 62.267 62.100 0.112 0.000 1.071 289 T CB 0.022 68.954 68.868 0.108 0.000 0.988 289 T HN 0.428 nan 8.240 nan 0.000 0.543 290 A N 1.220 124.113 122.820 0.120 0.000 1.978 290 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 290 A C 2.246 179.865 177.584 0.057 0.000 1.170 290 A CA 2.030 54.094 52.037 0.046 0.000 0.636 290 A CB -0.898 18.087 19.000 -0.026 0.000 0.810 290 A HN 0.842 nan 8.150 nan 0.000 0.448 291 M N -0.678 118.975 119.600 0.088 0.000 2.287 291 M HA 0.073 4.553 4.480 -0.000 0.000 0.266 291 M C 1.777 178.160 176.300 0.139 0.000 1.079 291 M CA 1.554 56.912 55.300 0.097 0.000 1.146 291 M CB -0.237 32.422 32.600 0.099 0.000 1.374 291 M HN 0.334 nan 8.290 nan 0.000 0.435 292 K N -0.997 119.500 120.400 0.161 0.000 2.097 292 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 292 K C 1.788 178.526 176.600 0.229 0.000 1.050 292 K CA 1.367 57.778 56.287 0.207 0.000 0.938 292 K CB -0.355 32.267 32.500 0.204 0.000 0.718 292 K HN 0.182 nan 8.250 nan 0.000 0.442 293 V N 2.141 122.170 119.914 0.192 0.000 2.252 293 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 293 V C 2.232 178.515 176.094 0.315 0.000 1.056 293 V CA 1.814 64.263 62.300 0.248 0.000 1.022 293 V CB -0.473 31.455 31.823 0.174 0.000 0.641 293 V HN 0.305 nan 8.190 nan 0.000 0.445 294 L N -0.695 120.607 121.223 0.131 0.000 2.127 294 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 294 L C 2.492 179.486 176.870 0.208 0.000 1.089 294 L CA 1.569 56.404 54.840 -0.009 0.000 0.757 294 L CB -0.462 41.575 42.059 -0.038 0.000 0.899 294 L HN 0.265 nan 8.230 nan 0.000 0.434 295 R N -1.879 118.788 120.500 0.279 0.000 2.317 295 R HA 0.043 4.383 4.340 -0.000 0.000 0.208 295 R C 0.605 177.121 176.300 0.361 0.000 0.914 295 R CA -0.201 56.113 56.100 0.356 0.000 1.060 295 R CB -0.121 30.352 30.300 0.288 0.000 1.015 295 R HN 0.284 nan 8.270 nan 0.000 0.498 296 H N 2.164 121.353 119.070 0.199 0.000 2.732 296 H HA 0.045 4.601 4.556 -0.000 0.000 0.351 296 H C -1.544 173.403 175.328 -0.635 0.000 1.090 296 H CA -1.572 54.384 56.048 -0.154 0.000 1.431 296 H CB 1.575 31.317 29.762 -0.032 0.000 1.447 296 H HN -0.138 nan 8.280 nan 0.000 0.582 297 P HA -0.201 nan 4.420 nan 0.000 0.220 297 P C 1.794 178.568 177.300 -0.877 0.000 1.144 297 P CA 0.518 62.345 63.100 -2.122 0.000 0.800 297 P CB 0.167 30.605 31.700 -2.104 0.000 0.772 298 L N -1.111 119.820 121.223 -0.487 0.000 2.137 298 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 298 L C 1.853 178.379 176.870 -0.574 0.000 1.085 298 L CA 1.948 56.476 54.840 -0.521 0.000 0.760 298 L CB -1.266 40.343 42.059 -0.749 0.000 0.893 298 L HN -0.147 nan 8.230 nan 0.000 0.434 299 F N -2.758 117.160 119.950 -0.054 0.000 2.749 299 F HA 0.107 4.634 4.527 -0.000 0.000 0.300 299 F C 0.515 176.429 175.800 0.190 0.000 1.103 299 F CA -0.914 57.120 58.000 0.057 0.000 1.342 299 F CB -0.511 38.540 39.000 0.084 0.000 1.098 299 F HN -0.047 nan 8.300 nan 0.000 0.586 300 W N 3.546 124.851 121.300 0.009 0.000 2.190 300 W HA 0.274 4.934 4.660 -0.000 0.000 0.330 300 W C -1.934 174.556 176.519 -0.049 0.000 1.299 300 W CA -3.052 54.274 57.345 -0.033 0.000 1.215 300 W CB -0.779 28.620 29.460 -0.102 0.000 1.147 300 W HN -0.151 nan 8.180 nan 0.000 0.563 301 P HA 0.091 nan 4.420 nan 0.000 0.272 301 P C 0.463 177.756 177.300 -0.012 0.000 1.223 301 P CA -0.091 63.043 63.100 0.058 0.000 0.784 301 P CB 0.949 32.664 31.700 0.026 0.000 0.923 302 K N 0.613 120.959 120.400 -0.090 0.000 2.280 302 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 302 K C 1.911 178.321 176.600 -0.316 0.000 1.047 302 K CA 1.775 57.858 56.287 -0.341 0.000 0.942 302 K CB -0.331 32.046 32.500 -0.205 0.000 0.739 302 K HN 0.546 nan 8.250 nan 0.000 0.457 303 S N 1.204 116.842 115.700 -0.105 0.000 2.436 303 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 303 S C 1.986 176.571 174.600 -0.025 0.000 1.014 303 S CA 0.884 59.057 58.200 -0.045 0.000 0.950 303 S CB 0.006 63.203 63.200 -0.006 0.000 0.784 303 S HN 0.263 nan 8.310 nan 0.000 0.504 304 K N 1.466 121.854 120.400 -0.020 0.000 2.116 304 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 304 K C 2.046 178.718 176.600 0.119 0.000 1.052 304 K CA 0.834 57.140 56.287 0.032 0.000 0.952 304 K CB -0.087 32.339 32.500 -0.123 0.000 0.729 304 K HN 0.322 nan 8.250 nan 0.000 0.446 305 K N 0.619 121.077 120.400 0.096 0.000 2.026 305 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 305 K C 2.081 178.766 176.600 0.142 0.000 1.048 305 K CA 1.286 57.679 56.287 0.177 0.000 0.929 305 K CB -0.283 32.120 32.500 -0.161 0.000 0.713 305 K HN 0.069 nan 8.250 nan 0.000 0.439 306 L N 2.033 123.216 121.223 -0.065 0.000 1.990 306 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 306 L C 2.221 179.095 176.870 0.007 0.000 1.072 306 L CA 1.975 56.899 54.840 0.140 0.000 0.755 306 L CB -0.602 41.538 42.059 0.135 0.000 0.889 306 L HN 0.110 nan 8.230 nan 0.000 0.432 307 E N -0.922 119.265 120.200 -0.022 0.000 2.077 307 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 307 E C 2.049 178.524 176.600 -0.208 0.000 0.989 307 E CA 1.363 57.726 56.400 -0.062 0.000 0.800 307 E CB -0.608 29.171 29.700 0.133 0.000 0.746 307 E HN 0.483 nan 8.360 nan 0.000 0.452 308 F N 0.799 120.433 119.950 -0.527 0.000 2.065 308 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 308 F C 1.947 177.539 175.800 -0.347 0.000 1.112 308 F CA 1.669 59.203 58.000 -0.776 0.000 1.212 308 F CB -0.586 38.236 39.000 -0.296 0.000 0.975 308 F HN 0.052 nan 8.300 nan 0.000 0.476 309 L N -0.475 120.683 121.223 -0.109 0.000 2.042 309 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 309 L C 2.528 179.241 176.870 -0.261 0.000 1.076 309 L CA 1.309 56.044 54.840 -0.175 0.000 0.749 309 L CB -0.851 41.224 42.059 0.026 0.000 0.893 309 L HN 0.246 nan 8.230 nan 0.000 0.432 310 L N -0.697 120.371 121.223 -0.258 0.000 2.056 310 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 310 L C 2.763 179.476 176.870 -0.261 0.000 1.078 310 L CA 0.994 55.668 54.840 -0.277 0.000 0.749 310 L CB -0.544 41.290 42.059 -0.375 0.000 0.901 310 L HN 0.200 nan 8.230 nan 0.000 0.433 311 K N 0.049 120.273 120.400 -0.292 0.000 2.057 311 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 311 K C 2.124 178.541 176.600 -0.305 0.000 1.049 311 K CA 1.056 57.190 56.287 -0.256 0.000 0.931 311 K CB -0.608 31.740 32.500 -0.255 0.000 0.714 311 K HN 0.168 nan 8.250 nan 0.000 0.440 312 V N 1.309 120.956 119.914 -0.444 0.000 2.295 312 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 312 V C 2.656 178.535 176.094 -0.358 0.000 1.049 312 V CA 2.070 64.107 62.300 -0.438 0.000 1.024 312 V CB -0.598 30.903 31.823 -0.537 0.000 0.648 312 V HN 0.381 nan 8.190 nan 0.000 0.447 313 S N -0.039 115.475 115.700 -0.310 0.000 2.359 313 S HA -0.279 4.191 4.470 -0.000 0.000 0.223 313 S C 1.800 176.268 174.600 -0.221 0.000 1.039 313 S CA 2.165 60.211 58.200 -0.256 0.000 1.042 313 S CB -0.533 62.542 63.200 -0.207 0.000 0.915 313 S HN 0.654 nan 8.310 nan 0.000 0.439 314 D N 0.679 120.962 120.400 -0.194 0.000 2.149 314 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 314 D C 2.163 178.376 176.300 -0.146 0.000 0.990 314 D CA 1.041 54.950 54.000 -0.152 0.000 0.839 314 D CB -0.453 40.271 40.800 -0.126 0.000 0.948 314 D HN 0.311 nan 8.370 nan 0.000 0.460 315 R N 0.862 121.262 120.500 -0.168 0.000 2.081 315 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 315 R C 2.099 178.296 176.300 -0.172 0.000 1.131 315 R CA 1.054 57.064 56.100 -0.150 0.000 0.960 315 R CB -0.752 29.453 30.300 -0.158 0.000 0.856 315 R HN 0.219 nan 8.270 nan 0.000 0.436 316 L N 0.373 121.449 121.223 -0.244 0.000 2.418 316 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 316 L C 2.007 178.771 176.870 -0.177 0.000 1.125 316 L CA 0.378 55.061 54.840 -0.261 0.000 0.835 316 L CB -0.392 41.419 42.059 -0.413 0.000 0.953 316 L HN 0.152 nan 8.230 nan 0.000 0.454 317 E N 0.890 121.000 120.200 -0.150 0.000 2.153 317 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 317 E C 2.200 178.748 176.600 -0.086 0.000 0.988 317 E CA 1.243 57.576 56.400 -0.112 0.000 0.811 317 E CB -0.069 29.568 29.700 -0.105 0.000 0.746 317 E HN 0.521 nan 8.360 nan 0.000 0.466 318 I N 1.142 121.662 120.570 -0.083 0.000 2.614 318 I HA -0.154 4.016 4.170 -0.000 0.000 0.258 318 I C 0.727 176.813 176.117 -0.053 0.000 1.189 318 I CA 0.497 61.760 61.300 -0.061 0.000 1.462 318 I CB 0.024 37.989 38.000 -0.058 0.000 1.092 318 I HN -0.145 nan 8.210 nan 0.000 0.442 319 E N 1.925 122.086 120.200 -0.066 0.000 2.360 319 E HA 0.023 4.373 4.350 -0.000 0.000 0.269 319 E C -0.247 176.331 176.600 -0.037 0.000 1.022 319 E CA -0.061 56.310 56.400 -0.050 0.000 0.887 319 E CB 0.230 29.892 29.700 -0.062 0.000 0.990 319 E HN 0.263 nan 8.360 nan 0.000 0.426 320 N N 1.845 120.532 118.700 -0.023 0.000 2.356 320 N HA -0.137 4.603 4.740 -0.000 0.000 0.252 320 N C 0.876 176.378 175.510 -0.014 0.000 1.241 320 N CA 0.114 53.154 53.050 -0.016 0.000 0.861 320 N CB 0.498 38.980 38.487 -0.008 0.000 1.075 320 N HN 0.223 nan 8.380 nan 0.000 0.461 321 R N 1.687 122.181 120.500 -0.010 0.000 2.316 321 R HA 0.169 4.509 4.340 -0.000 0.000 0.201 321 R C -0.964 175.337 176.300 0.001 0.000 0.888 321 R CA 0.369 56.466 56.100 -0.005 0.000 1.041 321 R CB 0.512 30.810 30.300 -0.003 0.000 1.115 321 R HN 0.639 nan 8.270 nan 0.000 0.559 322 D N 1.102 121.503 120.400 0.002 0.000 2.381 322 D HA 0.230 4.870 4.640 -0.000 0.000 0.245 322 D C -2.515 173.787 176.300 0.003 0.000 1.297 322 D CA -1.446 52.557 54.000 0.005 0.000 0.931 322 D CB 1.085 41.892 40.800 0.012 0.000 1.334 322 D HN 0.038 nan 8.370 nan 0.000 0.535 323 P HA 0.486 nan 4.420 nan 0.000 0.282 323 P C -2.772 174.527 177.300 -0.000 0.000 1.259 323 P CA -1.632 61.468 63.100 0.000 0.000 0.826 323 P CB 0.520 32.221 31.700 0.001 0.000 1.064 324 P HA -0.004 nan 4.420 nan 0.000 0.268 324 P C 0.343 177.647 177.300 0.008 0.000 1.204 324 P CA 0.139 63.240 63.100 0.001 0.000 0.768 324 P CB 0.278 31.978 31.700 0.000 0.000 0.842 325 S N 2.033 117.739 115.700 0.009 0.000 2.587 325 S HA 0.218 4.688 4.470 -0.000 0.000 0.260 325 S C 1.645 176.261 174.600 0.027 0.000 1.353 325 S CA 0.041 58.250 58.200 0.014 0.000 0.995 325 S CB 0.114 63.320 63.200 0.010 0.000 0.912 325 S HN 0.533 nan 8.310 nan 0.000 0.568 326 A N 0.830 123.667 122.820 0.029 0.000 1.933 326 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 326 A C 2.099 179.720 177.584 0.061 0.000 1.175 326 A CA 1.475 53.533 52.037 0.036 0.000 0.628 326 A CB -1.045 17.972 19.000 0.027 0.000 0.814 326 A HN 0.907 nan 8.150 nan 0.000 0.444 327 L N -0.516 120.750 121.223 0.072 0.000 2.012 327 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 327 L C 2.408 179.402 176.870 0.206 0.000 1.073 327 L CA 1.519 56.435 54.840 0.127 0.000 0.748 327 L CB -0.204 41.907 42.059 0.086 0.000 0.891 327 L HN 0.427 nan 8.230 nan 0.000 0.431 328 L N -1.188 120.104 121.223 0.116 0.000 2.109 328 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 328 L C 2.604 179.565 176.870 0.151 0.000 1.086 328 L CA 1.096 56.011 54.840 0.125 0.000 0.760 328 L CB -0.356 41.723 42.059 0.034 0.000 0.910 328 L HN 0.354 nan 8.230 nan 0.000 0.437 329 M N -0.369 119.288 119.600 0.095 0.000 2.149 329 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 329 M C 2.201 178.544 176.300 0.071 0.000 1.064 329 M CA 1.598 56.940 55.300 0.070 0.000 1.102 329 M CB -0.245 32.378 32.600 0.038 0.000 1.369 329 M HN 0.084 nan 8.290 nan 0.000 0.408 330 K N -0.209 120.236 120.400 0.075 0.000 2.152 330 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 330 K C 1.739 178.283 176.600 -0.093 0.000 1.048 330 K CA 1.501 57.779 56.287 -0.016 0.000 0.933 330 K CB -0.493 31.979 32.500 -0.046 0.000 0.721 330 K HN 0.318 nan 8.250 nan 0.000 0.447 331 F N 1.501 121.449 119.950 -0.004 0.000 2.206 331 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 331 F C 2.222 178.031 175.800 0.016 0.000 1.090 331 F CA 1.294 59.294 58.000 0.001 0.000 1.323 331 F CB -0.337 38.655 39.000 -0.014 0.000 1.028 331 F HN 0.071 nan 8.300 nan 0.000 0.492 332 D N -0.113 120.389 120.400 0.169 0.000 2.183 332 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 332 D C 2.178 178.523 176.300 0.075 0.000 0.969 332 D CA 0.989 55.058 54.000 0.114 0.000 0.842 332 D CB -0.130 40.719 40.800 0.082 0.000 0.957 332 D HN 0.114 nan 8.370 nan 0.000 0.484 333 A N -0.106 122.740 122.820 0.042 0.000 2.139 333 A HA -0.013 4.307 4.320 -0.000 0.000 0.221 333 A C 2.107 179.706 177.584 0.025 0.000 1.159 333 A CA 1.696 53.745 52.037 0.020 0.000 0.662 333 A CB -0.852 18.141 19.000 -0.012 0.000 0.796 333 A HN 0.345 nan 8.150 nan 0.000 0.463 334 G N -1.813 107.005 108.800 0.029 0.000 3.088 334 G HA2 0.225 4.185 3.960 -0.000 0.000 0.217 334 G HA3 0.225 4.185 3.960 -0.000 0.000 0.217 334 G C 1.271 176.265 174.900 0.156 0.000 1.159 334 G CA 0.761 45.904 45.100 0.072 0.000 0.760 334 G HN 0.429 nan 8.290 nan 0.000 0.550 335 S N 1.088 116.870 115.700 0.138 0.000 2.399 335 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 335 S C 1.817 176.514 174.600 0.161 0.000 1.022 335 S CA 1.061 59.352 58.200 0.151 0.000 0.983 335 S CB -0.050 63.239 63.200 0.149 0.000 0.803 335 S HN 0.371 nan 8.310 nan 0.000 0.480 336 D N 0.605 121.099 120.400 0.156 0.000 2.149 336 D HA -0.022 4.618 4.640 -0.000 0.000 0.201 336 D C 1.586 177.998 176.300 0.187 0.000 0.972 336 D CA 0.662 54.752 54.000 0.150 0.000 0.835 336 D CB -0.272 40.603 40.800 0.126 0.000 0.966 336 D HN 0.369 nan 8.370 nan 0.000 0.476 337 F N 1.743 121.727 119.950 0.057 0.000 2.134 337 F HA -0.189 4.338 4.527 0.000 0.000 0.299 337 F C 2.112 177.963 175.800 0.084 0.000 1.097 337 F CA 1.018 59.052 58.000 0.057 0.000 1.264 337 F CB -0.170 38.853 39.000 0.039 0.000 1.001 337 F HN -0.237 nan 8.300 nan 0.000 0.479 338 V N 0.302 120.270 119.914 0.090 0.000 2.446 338 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 338 V C 2.267 178.445 176.094 0.140 0.000 1.039 338 V CA 1.741 64.063 62.300 0.037 0.000 1.045 338 V CB -0.455 31.429 31.823 0.101 0.000 0.681 338 V HN 0.295 nan 8.190 nan 0.000 0.459 339 I N -0.311 120.367 120.570 0.181 0.000 2.761 339 I HA -0.021 4.149 4.170 -0.000 0.000 0.261 339 I C -0.342 175.933 176.117 0.264 0.000 1.198 339 I CA 0.290 61.785 61.300 0.326 0.000 1.482 339 I CB -1.331 36.856 38.000 0.311 0.000 1.100 339 I HN 0.345 nan 8.210 nan 0.000 0.445 340 P HA -0.325 nan 4.420 nan 0.000 0.212 340 P C 1.147 178.519 177.300 0.119 0.000 0.907 340 P CA 2.418 65.571 63.100 0.087 0.000 0.993 340 P CB 0.038 31.760 31.700 0.037 0.000 0.646 341 S N -4.493 111.262 115.700 0.091 0.000 1.935 341 S HA -0.095 4.375 4.470 -0.000 0.000 0.248 341 S C 1.332 175.980 174.600 0.081 0.000 1.122 341 S CA 1.525 59.768 58.200 0.071 0.000 1.319 341 S CB -2.253 60.988 63.200 0.069 0.000 1.625 341 S HN 0.906 nan 8.310 nan 0.000 0.569 342 G N 0.678 109.545 108.800 0.111 0.000 2.199 342 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.254 342 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.254 342 G C -0.251 174.706 174.900 0.096 0.000 0.982 342 G CA 0.842 46.002 45.100 0.100 0.000 0.632 342 G HN 1.531 nan 8.290 nan 0.000 0.529 343 D N -0.428 120.040 120.400 0.114 0.000 2.354 343 D HA 0.304 4.944 4.640 -0.000 0.000 0.230 343 D C 1.212 177.598 176.300 0.144 0.000 1.361 343 D CA -0.325 53.697 54.000 0.037 0.000 0.992 343 D CB -0.422 40.372 40.800 -0.010 0.000 1.409 343 D HN 0.293 nan 8.370 nan 0.000 0.573 344 W N 2.253 123.687 121.300 0.224 0.000 2.800 344 W HA 0.045 4.705 4.660 -0.000 0.000 0.249 344 W C 0.494 177.288 176.519 0.458 0.000 1.294 344 W CA 0.224 57.793 57.345 0.374 0.000 1.402 344 W CB -0.765 28.785 29.460 0.150 0.000 1.126 344 W HN 0.224 nan 8.180 nan 0.000 0.652 345 T N 2.091 116.678 114.554 0.055 0.000 2.904 345 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 345 T C 2.082 176.867 174.700 0.141 0.000 1.059 345 T CA 1.460 63.567 62.100 0.012 0.000 1.137 345 T CB -0.277 68.341 68.868 -0.417 0.000 0.879 345 T HN -0.023 nan 8.240 nan 0.000 0.467 346 V N 1.696 121.644 119.914 0.056 0.000 2.439 346 V HA -0.182 3.938 4.120 -0.000 0.000 0.253 346 V C 2.312 178.336 176.094 -0.118 0.000 1.074 346 V CA 1.543 63.832 62.300 -0.018 0.000 1.076 346 V CB -0.374 31.434 31.823 -0.024 0.000 0.664 346 V HN 0.425 nan 8.190 nan 0.000 0.461 347 K N -1.368 118.892 120.400 -0.234 0.000 2.426 347 K HA 0.180 4.500 4.320 -0.000 0.000 0.193 347 K C 0.082 176.152 176.600 -0.883 0.000 1.028 347 K CA 0.228 56.128 56.287 -0.645 0.000 1.047 347 K CB 0.132 32.053 32.500 -0.965 0.000 0.821 347 K HN 0.428 nan 8.250 nan 0.000 0.513 348 F N 0.865 120.707 119.950 -0.179 0.000 2.556 348 F HA 0.238 4.765 4.527 -0.000 0.000 0.327 348 F C 0.832 176.552 175.800 -0.133 0.000 1.059 348 F CA -1.359 56.445 58.000 -0.326 0.000 0.953 348 F CB 0.769 39.361 39.000 -0.681 0.000 1.227 348 F HN -0.214 nan 8.300 nan 0.000 0.478 349 D N 0.536 121.014 120.400 0.130 0.000 2.346 349 D HA 0.029 4.669 4.640 -0.000 0.000 0.236 349 D C 0.837 177.258 176.300 0.201 0.000 1.259 349 D CA 0.306 54.398 54.000 0.154 0.000 0.898 349 D CB 0.603 41.521 40.800 0.196 0.000 1.178 349 D HN 0.484 nan 8.370 nan 0.000 0.457 350 K N -0.785 119.699 120.400 0.139 0.000 2.305 350 K HA -0.046 4.274 4.320 -0.000 0.000 0.199 350 K C 1.289 177.972 176.600 0.138 0.000 1.047 350 K CA 0.440 56.805 56.287 0.129 0.000 0.976 350 K CB 0.110 32.654 32.500 0.073 0.000 0.765 350 K HN 0.312 nan 8.250 nan 0.000 0.474 351 T N -0.445 114.194 114.554 0.142 0.000 3.802 351 T HA 0.001 4.351 4.350 -0.000 0.000 0.243 351 T C 0.275 175.106 174.700 0.218 0.000 0.934 351 T CA 0.225 62.403 62.100 0.130 0.000 0.931 351 T CB -0.465 68.456 68.868 0.089 0.000 1.167 351 T HN 0.197 nan 8.240 nan 0.000 0.655 352 F N 0.805 120.783 119.950 0.048 0.000 2.839 352 F HA 0.386 4.913 4.527 -0.000 0.000 0.355 352 F C 0.334 176.133 175.800 -0.001 0.000 0.904 352 F CA -0.705 57.320 58.000 0.042 0.000 1.098 352 F CB 0.364 39.431 39.000 0.113 0.000 0.982 352 F HN 0.325 nan 8.300 nan 0.000 0.600 353 M N 0.760 120.430 119.600 0.118 0.000 2.232 353 M HA 0.447 4.927 4.480 -0.000 0.000 0.321 353 M C -0.644 175.636 176.300 -0.033 0.000 1.101 353 M CA 0.372 55.672 55.300 0.001 0.000 1.181 353 M CB 0.383 33.004 32.600 0.035 0.000 1.432 353 M HN 0.119 nan 8.290 nan 0.000 0.457 361 K N 1.219 121.232 120.400 -0.645 0.000 2.218 361 K HA 0.185 4.505 4.320 -0.000 0.000 0.222 361 K C -0.168 176.218 176.600 -0.358 0.000 1.030 361 K CA 0.832 56.683 56.287 -0.727 0.000 0.946 361 K CB 0.039 31.809 32.500 -1.217 0.000 1.000 361 K HN 0.503 nan 8.250 nan 0.000 0.461 362 Y N 1.328 121.549 120.300 -0.132 0.000 2.326 362 Y HA 0.230 4.780 4.550 0.000 0.000 0.329 362 Y C 1.375 177.246 175.900 -0.049 0.000 0.973 362 Y CA -0.533 57.593 58.100 0.043 0.000 1.162 362 Y CB 1.397 39.999 38.460 0.237 0.000 1.147 362 Y HN 0.229 nan 8.280 nan 0.000 0.456 363 H N 1.446 120.698 119.070 0.304 0.000 2.284 363 H HA -0.119 4.437 4.556 0.000 0.000 0.304 363 H C 1.690 177.051 175.328 0.056 0.000 1.069 363 H CA 2.171 58.321 56.048 0.169 0.000 1.327 363 H CB 0.274 30.129 29.762 0.155 0.000 1.387 363 H HN 0.750 nan 8.280 nan 0.000 0.498 364 S N -1.054 114.746 115.700 0.166 0.000 1.513 364 S HA -0.203 4.267 4.470 -0.000 0.000 0.248 364 S C 1.751 176.272 174.600 -0.132 0.000 0.861 364 S CA 1.263 59.168 58.200 -0.492 0.000 1.179 364 S CB -2.098 60.822 63.200 -0.467 0.000 1.374 364 S HN 0.487 nan 8.310 nan 0.000 0.512 365 S N 1.639 117.422 115.700 0.138 0.000 2.446 365 S HA 0.313 4.783 4.470 -0.000 0.000 0.225 365 S C 0.666 175.457 174.600 0.319 0.000 1.016 365 S CA 0.108 58.423 58.200 0.193 0.000 0.943 365 S CB -0.336 62.941 63.200 0.129 0.000 0.786 365 S HN 0.732 nan 8.310 nan 0.000 0.508 366 K N 1.135 121.792 120.400 0.428 0.000 2.205 366 K HA 0.330 4.650 4.320 -0.000 0.000 0.279 366 K C 0.606 177.370 176.600 0.273 0.000 1.027 366 K CA -0.315 56.173 56.287 0.334 0.000 0.932 366 K CB 1.310 33.980 32.500 0.283 0.000 1.032 366 K HN 0.089 nan 8.250 nan 0.000 0.466 367 L N 3.353 124.665 121.223 0.149 0.000 2.017 367 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 367 L C 2.401 179.259 176.870 -0.020 0.000 1.073 367 L CA 1.489 56.355 54.840 0.042 0.000 0.745 367 L CB -0.072 42.061 42.059 0.124 0.000 0.894 367 L HN 0.812 nan 8.230 nan 0.000 0.432 368 M N -0.518 119.107 119.600 0.042 0.000 2.149 368 M HA -0.270 4.210 4.480 -0.000 0.000 0.261 368 M C 1.435 177.712 176.300 -0.039 0.000 1.064 368 M CA 2.042 57.324 55.300 -0.029 0.000 1.102 368 M CB -0.257 32.331 32.600 -0.019 0.000 1.369 368 M HN 0.263 nan 8.290 nan 0.000 0.408 369 D N 0.316 120.754 120.400 0.062 0.000 2.183 369 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 369 D C 1.875 178.126 176.300 -0.080 0.000 0.962 369 D CA 0.815 54.923 54.000 0.180 0.000 0.849 369 D CB -0.388 40.722 40.800 0.517 0.000 0.978 369 D HN 0.356 nan 8.370 nan 0.000 0.488 370 L N 0.708 121.547 121.223 -0.639 0.000 2.079 370 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 370 L C 1.944 178.439 176.870 -0.624 0.000 1.081 370 L CA 1.361 55.393 54.840 -1.347 0.000 0.752 370 L CB -0.597 40.602 42.059 -1.434 0.000 0.896 370 L HN -0.041 nan 8.230 nan 0.000 0.433 371 L N -0.442 120.563 121.223 -0.362 0.000 2.109 371 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 371 L C 2.722 179.477 176.870 -0.191 0.000 1.086 371 L CA 1.691 56.374 54.840 -0.262 0.000 0.760 371 L CB -0.684 41.256 42.059 -0.198 0.000 0.910 371 L HN 0.350 nan 8.230 nan 0.000 0.437 372 R N -0.243 120.196 120.500 -0.101 0.000 2.092 372 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 372 R C 2.128 178.513 176.300 0.141 0.000 1.119 372 R CA 1.495 57.605 56.100 0.015 0.000 0.970 372 R CB -0.580 29.735 30.300 0.025 0.000 0.864 372 R HN 0.377 nan 8.270 nan 0.000 0.440 373 A N 0.921 123.829 122.820 0.146 0.000 1.902 373 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 373 A C 2.204 179.780 177.584 -0.013 0.000 1.181 373 A CA 1.459 53.503 52.037 0.011 0.000 0.623 373 A CB -0.794 18.088 19.000 -0.197 0.000 0.818 373 A HN 0.455 nan 8.150 nan 0.000 0.443 374 L N -0.771 120.314 121.223 -0.230 0.000 2.013 374 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 374 L C 2.714 179.550 176.870 -0.057 0.000 1.073 374 L CA 2.168 56.683 54.840 -0.542 0.000 0.753 374 L CB -0.305 41.211 42.059 -0.905 0.000 0.890 374 L HN 0.406 nan 8.230 nan 0.000 0.432 375 R N 0.358 120.836 120.500 -0.038 0.000 2.066 375 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 375 R C 1.872 178.268 176.300 0.160 0.000 1.131 375 R CA 2.327 58.445 56.100 0.029 0.000 0.955 375 R CB -0.813 29.453 30.300 -0.057 0.000 0.851 375 R HN 0.590 nan 8.270 nan 0.000 0.432 376 N N 0.183 118.980 118.700 0.162 0.000 2.188 376 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 376 N C 1.674 177.380 175.510 0.327 0.000 1.018 376 N CA 0.841 54.041 53.050 0.251 0.000 0.858 376 N CB 0.050 38.703 38.487 0.278 0.000 0.989 376 N HN 0.080 nan 8.380 nan 0.000 0.426 377 K N 0.714 121.301 120.400 0.311 0.000 2.074 377 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 377 K C 1.815 178.762 176.600 0.578 0.000 1.048 377 K CA 1.179 57.728 56.287 0.437 0.000 0.926 377 K CB -0.699 32.134 32.500 0.555 0.000 0.713 377 K HN 0.378 nan 8.250 nan 0.000 0.444 378 Y N 0.817 121.333 120.300 0.361 0.000 2.145 378 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 378 Y C 2.598 178.477 175.900 -0.035 0.000 1.145 378 Y CA 2.128 60.171 58.100 -0.096 0.000 1.148 378 Y CB -0.425 37.887 38.460 -0.246 0.000 0.981 378 Y HN 0.248 nan 8.280 nan 0.000 0.507 379 H N -1.328 117.777 119.070 0.058 0.000 2.423 379 H HA -0.083 4.473 4.556 0.000 0.000 0.297 379 H C 0.860 175.923 175.328 -0.441 0.000 1.075 379 H CA 2.217 58.141 56.048 -0.206 0.000 1.342 379 H CB -0.139 29.462 29.762 -0.269 0.000 1.395 379 H HN 0.511 nan 8.280 nan 0.000 0.530 380 H N -1.538 117.607 119.070 0.126 0.000 2.507 380 H HA 0.093 4.649 4.556 -0.000 0.000 0.294 380 H C 0.877 176.235 175.328 0.049 0.000 1.064 380 H CA -0.148 55.929 56.048 0.049 0.000 1.138 380 H CB -0.065 29.736 29.762 0.065 0.000 1.515 380 H HN 0.259 nan 8.280 nan 0.000 0.547 381 F N 0.914 120.819 119.950 -0.075 0.000 2.192 381 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 381 F C 2.098 177.864 175.800 -0.056 0.000 1.079 381 F CA 1.253 59.218 58.000 -0.058 0.000 1.303 381 F CB 0.037 38.918 39.000 -0.198 0.000 1.024 381 F HN 0.216 nan 8.300 nan 0.000 0.494 382 M N 0.081 119.702 119.600 0.034 0.000 2.229 382 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 382 M C 1.492 177.758 176.300 -0.057 0.000 1.063 382 M CA 1.650 56.936 55.300 -0.023 0.000 1.114 382 M CB -0.398 32.187 32.600 -0.024 0.000 1.387 382 M HN 0.039 nan 8.290 nan 0.000 0.420 383 D N -0.101 120.282 120.400 -0.027 0.000 2.347 383 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 383 D C 0.410 176.659 176.300 -0.085 0.000 0.985 383 D CA 0.249 54.228 54.000 -0.034 0.000 0.879 383 D CB -0.123 40.683 40.800 0.010 0.000 0.919 383 D HN 0.323 nan 8.370 nan 0.000 0.526 384 L N 2.175 123.307 121.223 -0.152 0.000 2.514 384 L HA 0.053 4.393 4.340 -0.000 0.000 0.280 384 L C -1.911 174.858 176.870 -0.169 0.000 1.223 384 L CA -1.266 53.456 54.840 -0.197 0.000 0.864 384 L CB -0.390 41.459 42.059 -0.351 0.000 1.118 384 L HN -0.289 nan 8.230 nan 0.000 0.494 385 P HA -0.029 nan 4.420 nan 0.000 0.266 385 P C 0.112 177.342 177.300 -0.118 0.000 1.193 385 P CA 0.006 63.049 63.100 -0.094 0.000 0.770 385 P CB 0.571 32.234 31.700 -0.061 0.000 0.836 386 E N 1.481 121.627 120.200 -0.090 0.000 2.209 386 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 386 E C 1.421 177.982 176.600 -0.065 0.000 0.993 386 E CA 1.515 57.864 56.400 -0.084 0.000 0.819 386 E CB -0.397 29.275 29.700 -0.047 0.000 0.745 386 E HN 0.594 nan 8.360 nan 0.000 0.477 387 D N -0.202 120.170 120.400 -0.047 0.000 2.234 387 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 387 D C 1.759 178.043 176.300 -0.026 0.000 0.962 387 D CA 0.487 54.474 54.000 -0.022 0.000 0.855 387 D CB -0.145 40.651 40.800 -0.008 0.000 0.951 387 D HN 0.179 nan 8.370 nan 0.000 0.500 388 I N 2.233 122.769 120.570 -0.057 0.000 2.193 388 I HA -0.125 4.045 4.170 -0.000 0.000 0.240 388 I C 2.887 178.926 176.117 -0.130 0.000 1.084 388 I CA 1.308 62.566 61.300 -0.069 0.000 1.365 388 I CB -0.774 37.184 38.000 -0.071 0.000 1.064 388 I HN 0.046 nan 8.210 nan 0.000 0.410 389 A N -0.431 122.229 122.820 -0.268 0.000 1.997 389 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 389 A C 2.340 179.917 177.584 -0.010 0.000 1.172 389 A CA 2.289 54.068 52.037 -0.431 0.000 0.645 389 A CB -0.742 17.894 19.000 -0.608 0.000 0.813 389 A HN 0.542 nan 8.150 nan 0.000 0.454 390 E N -0.818 119.387 120.200 0.009 0.000 2.170 390 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 390 E C 1.885 178.545 176.600 0.101 0.000 0.981 390 E CA 0.394 56.844 56.400 0.084 0.000 0.830 390 E CB -0.095 29.637 29.700 0.054 0.000 0.775 390 E HN 0.666 nan 8.360 nan 0.000 0.470 391 L N 0.220 121.484 121.223 0.068 0.000 2.201 391 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 391 L C 2.065 178.980 176.870 0.076 0.000 1.105 391 L CA 0.778 55.677 54.840 0.098 0.000 0.775 391 L CB -0.046 42.075 42.059 0.104 0.000 0.913 391 L HN 0.181 nan 8.230 nan 0.000 0.440 392 M N -0.540 119.036 119.600 -0.039 0.000 2.551 392 M HA 0.233 4.713 4.480 -0.000 0.000 0.252 392 M C 0.516 177.022 176.300 0.344 0.000 1.219 392 M CA -0.055 55.152 55.300 -0.155 0.000 0.978 392 M CB 0.204 32.715 32.600 -0.148 0.000 1.533 392 M HN 0.167 nan 8.290 nan 0.000 0.474 393 G N 0.803 109.809 108.800 0.343 0.000 2.708 393 G HA2 0.684 4.644 3.960 -0.000 0.000 0.289 393 G HA3 0.684 4.644 3.960 -0.000 0.000 0.289 393 G C -3.134 171.917 174.900 0.252 0.000 1.416 393 G CA -0.792 44.540 45.100 0.386 0.000 0.829 393 G HN -0.054 nan 8.290 nan 0.000 0.480 394 P HA 0.432 nan 4.420 nan 0.000 0.278 394 P C -0.194 177.164 177.300 0.098 0.000 1.258 394 P CA -0.427 62.771 63.100 0.163 0.000 0.811 394 P CB 1.572 33.340 31.700 0.114 0.000 1.063 395 V N 3.278 123.120 119.914 -0.119 0.000 2.572 395 V HA 0.061 4.181 4.120 -0.000 0.000 0.291 395 V C -0.438 175.627 176.094 -0.048 0.000 1.039 395 V CA -0.439 61.747 62.300 -0.189 0.000 1.055 395 V CB 0.101 31.581 31.823 -0.570 0.000 0.969 395 V HN 0.692 nan 8.190 nan 0.000 0.482 396 P HA 0.062 nan 4.420 nan 0.000 0.220 396 P C 0.751 178.198 177.300 0.245 0.000 1.154 396 P CA 0.375 63.547 63.100 0.120 0.000 0.837 396 P CB 0.471 32.227 31.700 0.092 0.000 0.815 397 D N 0.555 121.072 120.400 0.194 0.000 2.123 397 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 397 D C 2.240 178.732 176.300 0.319 0.000 0.992 397 D CA 1.858 56.003 54.000 0.242 0.000 0.833 397 D CB -0.988 39.909 40.800 0.162 0.000 0.954 397 D HN 0.250 nan 8.370 nan 0.000 0.455 398 G N -0.335 108.632 108.800 0.279 0.000 2.394 398 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 398 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 398 G C 1.483 176.619 174.900 0.393 0.000 1.165 398 G CA 0.193 45.469 45.100 0.292 0.000 0.784 398 G HN 0.248 nan 8.290 nan 0.000 0.535 399 F N 0.297 120.405 119.950 0.263 0.000 2.134 399 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 399 F C 2.305 178.420 175.800 0.525 0.000 1.097 399 F CA 1.433 59.645 58.000 0.352 0.000 1.264 399 F CB -0.298 38.819 39.000 0.195 0.000 1.001 399 F HN 0.200 nan 8.300 nan 0.000 0.479 400 Y N 1.446 122.080 120.300 0.556 0.000 2.089 400 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 400 Y C 2.329 178.434 175.900 0.341 0.000 1.139 400 Y CA 2.231 60.592 58.100 0.436 0.000 1.123 400 Y CB -0.917 37.733 38.460 0.317 0.000 0.980 400 Y HN 0.050 nan 8.280 nan 0.000 0.493 401 D N -0.776 119.790 120.400 0.276 0.000 2.158 401 D HA -0.276 4.364 4.640 -0.000 0.000 0.197 401 D C 1.963 178.286 176.300 0.037 0.000 0.995 401 D CA 1.754 55.826 54.000 0.119 0.000 0.846 401 D CB -0.877 40.029 40.800 0.177 0.000 0.941 401 D HN 0.531 nan 8.370 nan 0.000 0.456 402 Y N 0.082 120.380 120.300 -0.004 0.000 2.081 402 Y HA -0.303 4.247 4.550 -0.000 0.000 0.280 402 Y C 2.104 177.878 175.900 -0.210 0.000 1.163 402 Y CA 1.763 59.779 58.100 -0.140 0.000 1.135 402 Y CB -0.437 37.885 38.460 -0.230 0.000 0.970 402 Y HN -0.092 nan 8.280 nan 0.000 0.498 403 F N -1.488 118.468 119.950 0.010 0.000 2.234 403 F HA -0.118 4.409 4.527 0.000 0.000 0.296 403 F C 2.502 178.293 175.800 -0.015 0.000 1.089 403 F CA 1.598 59.637 58.000 0.064 0.000 1.343 403 F CB -0.863 38.198 39.000 0.102 0.000 1.040 403 F HN -0.119 nan 8.300 nan 0.000 0.498 404 T N -0.208 114.330 114.554 -0.027 0.000 2.904 404 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 404 T C 2.011 176.641 174.700 -0.117 0.000 1.059 404 T CA 1.027 63.055 62.100 -0.121 0.000 1.137 404 T CB -0.144 68.506 68.868 -0.363 0.000 0.879 404 T HN 0.194 nan 8.240 nan 0.000 0.467 405 K N 0.968 121.269 120.400 -0.164 0.000 2.097 405 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 405 K C 2.252 178.655 176.600 -0.328 0.000 1.050 405 K CA 1.150 57.311 56.287 -0.210 0.000 0.938 405 K CB 0.013 32.380 32.500 -0.221 0.000 0.718 405 K HN 0.205 nan 8.250 nan 0.000 0.442 406 R N -0.886 119.341 120.500 -0.455 0.000 2.119 406 R HA 0.021 4.361 4.340 -0.000 0.000 0.222 406 R C 0.036 175.696 176.300 -1.068 0.000 1.088 406 R CA 0.772 56.379 56.100 -0.821 0.000 0.984 406 R CB 0.177 29.840 30.300 -1.062 0.000 0.884 406 R HN 0.087 nan 8.270 nan 0.000 0.447 407 F N 0.490 120.361 119.950 -0.132 0.000 2.769 407 F HA 0.309 4.837 4.527 0.000 0.000 0.358 407 F C -1.832 173.916 175.800 -0.086 0.000 1.285 407 F CA -2.401 55.549 58.000 -0.083 0.000 1.199 407 F CB 1.760 40.754 39.000 -0.010 0.000 1.558 407 F HN -0.174 nan 8.300 nan 0.000 0.583 408 P HA -0.098 nan 4.420 nan 0.000 0.230 408 P C 0.386 177.676 177.300 -0.017 0.000 1.158 408 P CA 1.272 64.354 63.100 -0.030 0.000 0.769 408 P CB 0.285 31.942 31.700 -0.072 0.000 0.807 409 N N -0.892 117.776 118.700 -0.053 0.000 2.336 409 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 409 N C 1.576 177.136 175.510 0.084 0.000 1.113 409 N CA -0.355 52.638 53.050 -0.095 0.000 0.858 409 N CB -0.203 37.963 38.487 -0.534 0.000 0.970 409 N HN -0.027 nan 8.380 nan 0.000 0.471 410 L N 1.428 122.720 121.223 0.115 0.000 1.989 410 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 410 L C 1.866 178.848 176.870 0.187 0.000 1.071 410 L CA 1.585 56.510 54.840 0.141 0.000 0.749 410 L CB -0.796 41.338 42.059 0.124 0.000 0.890 410 L HN 0.215 nan 8.230 nan 0.000 0.431 411 L N -0.802 120.537 121.223 0.192 0.000 1.976 411 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 411 L C 2.621 179.629 176.870 0.231 0.000 1.071 411 L CA 2.179 57.168 54.840 0.249 0.000 0.746 411 L CB -0.878 41.352 42.059 0.285 0.000 0.890 411 L HN 0.409 nan 8.230 nan 0.000 0.432 412 I N 0.733 121.408 120.570 0.175 0.000 2.208 412 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 412 I C 2.485 178.784 176.117 0.302 0.000 1.097 412 I CA 1.565 62.985 61.300 0.200 0.000 1.363 412 I CB -0.825 37.289 38.000 0.190 0.000 1.051 412 I HN 0.312 nan 8.210 nan 0.000 0.413 413 G N -0.518 108.511 108.800 0.382 0.000 2.446 413 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 413 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 413 G C 1.713 176.724 174.900 0.185 0.000 1.168 413 G CA 1.165 46.477 45.100 0.353 0.000 0.771 413 G HN 0.347 nan 8.290 nan 0.000 0.551 414 V N -0.137 119.922 119.914 0.241 0.000 2.307 414 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 414 V C 2.252 178.536 176.094 0.317 0.000 1.045 414 V CA 1.862 64.319 62.300 0.262 0.000 1.024 414 V CB -0.740 31.254 31.823 0.285 0.000 0.651 414 V HN 0.504 nan 8.190 nan 0.000 0.449 415 Y N 0.308 120.793 120.300 0.307 0.000 2.081 415 Y HA -0.372 4.178 4.550 0.000 0.000 0.280 415 Y C 2.532 178.480 175.900 0.079 0.000 1.163 415 Y CA 2.426 60.673 58.100 0.245 0.000 1.135 415 Y CB -0.238 38.184 38.460 -0.063 0.000 0.970 415 Y HN 0.163 nan 8.280 nan 0.000 0.498 416 M N -0.237 119.367 119.600 0.007 0.000 2.065 416 M HA -0.263 4.217 4.480 -0.000 0.000 0.259 416 M C 2.143 178.321 176.300 -0.203 0.000 1.069 416 M CA 2.166 57.380 55.300 -0.142 0.000 1.110 416 M CB -0.514 32.035 32.600 -0.086 0.000 1.328 416 M HN 0.329 nan 8.290 nan 0.000 0.405 417 I N -0.594 119.838 120.570 -0.230 0.000 2.163 417 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 417 I C 2.313 178.264 176.117 -0.278 0.000 1.085 417 I CA 1.151 62.207 61.300 -0.407 0.000 1.347 417 I CB -0.550 36.943 38.000 -0.846 0.000 1.044 417 I HN 0.091 nan 8.210 nan 0.000 0.408 418 V N 0.949 120.810 119.914 -0.087 0.000 2.343 418 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 418 V C 2.542 178.630 176.094 -0.010 0.000 1.051 418 V CA 1.954 64.307 62.300 0.088 0.000 1.036 418 V CB -0.736 31.240 31.823 0.255 0.000 0.654 418 V HN 0.423 nan 8.190 nan 0.000 0.451 419 K N -0.096 120.198 120.400 -0.178 0.000 2.097 419 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 419 K C 2.195 178.746 176.600 -0.081 0.000 1.049 419 K CA 1.844 58.008 56.287 -0.205 0.000 0.933 419 K CB -0.014 32.210 32.500 -0.459 0.000 0.717 419 K HN 0.428 nan 8.250 nan 0.000 0.442 420 E N 0.803 120.941 120.200 -0.104 0.000 2.072 420 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 420 E C 1.165 177.752 176.600 -0.022 0.000 0.985 420 E CA 1.550 57.912 56.400 -0.063 0.000 0.801 420 E CB 0.139 29.781 29.700 -0.097 0.000 0.750 420 E HN 0.332 nan 8.360 nan 0.000 0.452 421 N N -1.079 117.611 118.700 -0.016 0.000 2.227 421 N HA 0.127 4.867 4.740 -0.000 0.000 0.196 421 N C 0.301 175.854 175.510 0.072 0.000 1.142 421 N CA 0.136 53.201 53.050 0.025 0.000 0.887 421 N CB 1.179 39.680 38.487 0.023 0.000 1.022 421 N HN 0.158 nan 8.380 nan 0.000 0.500 422 L N 0.983 122.259 121.223 0.088 0.000 3.366 422 L HA 0.156 4.496 4.340 -0.000 0.000 0.304 422 L C 1.344 178.294 176.870 0.133 0.000 1.292 422 L CA 0.084 54.992 54.840 0.114 0.000 1.012 422 L CB 0.569 42.711 42.059 0.138 0.000 1.414 422 L HN -0.018 nan 8.230 nan 0.000 0.603 423 S N -1.867 113.916 115.700 0.137 0.000 2.603 423 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 423 S C 1.022 175.765 174.600 0.238 0.000 0.972 423 S CA 1.005 59.341 58.200 0.226 0.000 0.935 423 S CB -0.301 63.063 63.200 0.273 0.000 0.769 423 S HN 0.590 nan 8.310 nan 0.000 0.536 424 D N -0.030 120.458 120.400 0.147 0.000 2.367 424 D HA 0.095 4.735 4.640 -0.000 0.000 0.207 424 D C 0.327 176.690 176.300 0.104 0.000 1.034 424 D CA -0.304 53.759 54.000 0.105 0.000 0.861 424 D CB -0.412 40.430 40.800 0.070 0.000 0.943 424 D HN 0.353 nan 8.370 nan 0.000 0.515 425 D N 1.194 121.665 120.400 0.119 0.000 2.450 425 D HA -0.060 4.580 4.640 -0.000 0.000 0.247 425 D C 0.773 177.147 176.300 0.122 0.000 1.162 425 D CA 0.214 54.277 54.000 0.105 0.000 0.879 425 D CB 1.043 41.903 40.800 0.099 0.000 1.163 425 D HN 0.142 nan 8.370 nan 0.000 0.472 426 Q N 2.704 122.559 119.800 0.092 0.000 2.170 426 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 426 Q C 1.921 177.985 176.000 0.106 0.000 0.976 426 Q CA 1.173 57.029 55.803 0.088 0.000 0.858 426 Q CB 0.316 29.089 28.738 0.058 0.000 0.907 426 Q HN 0.674 nan 8.270 nan 0.000 0.433 427 I N -0.192 120.448 120.570 0.116 0.000 2.296 427 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 427 I C 1.876 178.157 176.117 0.273 0.000 1.087 427 I CA 0.766 62.156 61.300 0.151 0.000 1.393 427 I CB -0.041 38.030 38.000 0.118 0.000 1.093 427 I HN 0.173 nan 8.210 nan 0.000 0.421 428 L N 0.122 121.508 121.223 0.272 0.000 2.201 428 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 428 L C 2.632 179.750 176.870 0.413 0.000 1.105 428 L CA 0.872 55.950 54.840 0.396 0.000 0.775 428 L CB -0.695 41.514 42.059 0.250 0.000 0.913 428 L HN 0.186 nan 8.230 nan 0.000 0.440 429 R N 0.252 120.932 120.500 0.301 0.000 2.117 429 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 429 R C 2.159 178.601 176.300 0.236 0.000 1.143 429 R CA 1.308 57.603 56.100 0.324 0.000 0.968 429 R CB -0.325 30.158 30.300 0.304 0.000 0.863 429 R HN 0.413 nan 8.270 nan 0.000 0.444 430 E N 0.110 120.395 120.200 0.141 0.000 2.097 430 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 430 E C 1.929 178.377 176.600 -0.255 0.000 1.000 430 E CA 1.382 57.730 56.400 -0.087 0.000 0.804 430 E CB -0.341 29.218 29.700 -0.234 0.000 0.740 430 E HN 0.333 nan 8.360 nan 0.000 0.454 431 F N 0.191 120.112 119.950 -0.049 0.000 2.146 431 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 431 F C 2.270 177.999 175.800 -0.118 0.000 1.096 431 F CA 0.504 58.364 58.000 -0.234 0.000 1.275 431 F CB -0.345 38.600 39.000 -0.091 0.000 1.008 431 F HN 0.006 nan 8.300 nan 0.000 0.480 432 L N -1.514 119.788 121.223 0.133 0.000 2.044 432 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 432 L C 1.209 177.858 176.870 -0.368 0.000 1.075 432 L CA 1.779 56.529 54.840 -0.151 0.000 0.747 432 L CB -1.107 40.599 42.059 -0.590 0.000 0.903 432 L HN 0.184 nan 8.230 nan 0.000 0.435 433 Y N -1.715 118.685 120.300 0.166 0.000 2.660 433 Y HA 0.294 4.844 4.550 0.000 0.000 0.254 433 Y C 1.203 177.138 175.900 0.059 0.000 1.176 433 Y CA -0.483 57.686 58.100 0.115 0.000 1.195 433 Y CB 0.128 38.642 38.460 0.091 0.000 1.190 433 Y HN 0.029 nan 8.280 nan 0.000 0.535 434 S N 0.000 115.752 115.700 0.087 0.000 2.498 434 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 434 S CA 0.000 58.208 58.200 0.014 0.000 1.107 434 S CB 0.000 63.134 63.200 -0.111 0.000 0.593 434 S HN 0.000 nan 8.310 nan 0.000 0.517