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 1kq3_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMITTTIFPG RYVQGAGAIN ILEEELSRFG ERAFVVIDDF VDKNVLGENF DATA SEQUENCE FSSFTKVRVN KQIFGGECSD EEIERLSGLV EEETDVVVGI GGGKTLDTAK DATA SEQUENCE AVAYKLKKPV VIVPTIASTD APCSALSVIY TPNGEFKRYL FLPRNPDVVL DATA SEQUENCE VDTEIVAKAP ARFLVAGMGD ALATWFEAES CKQKYAPNMT GRLGSMTAYA DATA SEQUENCE LARLCYETLL EYGVLAKRSV EEKSVTPALE KIVEANTLLS GLGFESGGLA DATA SEQUENCE AAHAIHNGLT VLENTHKYLH GEKVAIGVLA SLFLTDKPRK MIEEVYSFCE DATA SEQUENCE EVGLPTTLAE IGLDGVSDED LMKVAEKACD KNETIHNEPQ PVTSKDVFFA DATA SEQUENCE LKAADRYGRM RKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.339 175.328 0.018 0.000 0.993 0 H CA 0.000 56.053 56.048 0.008 0.000 1.023 0 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 1 M N 3.421 122.770 119.600 -0.419 0.000 2.762 1 M HA -0.220 4.259 4.480 -0.001 0.000 0.190 1 M C -0.693 175.539 176.300 -0.113 0.000 0.586 1 M CA 0.899 56.018 55.300 -0.302 0.000 0.620 1 M CB -2.326 29.982 32.600 -0.487 0.000 2.269 1 M HN 0.497 nan 8.290 nan 0.000 0.563 2 I N 0.772 121.305 120.570 -0.061 0.000 2.396 2 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 2 I C 1.254 177.358 176.117 -0.021 0.000 0.999 2 I CA -0.203 61.083 61.300 -0.024 0.000 1.310 2 I CB 1.774 39.769 38.000 -0.007 0.000 1.404 2 I HN 0.269 nan 8.210 nan 0.000 0.496 3 T N 1.314 115.856 114.554 -0.021 0.000 2.943 3 T HA 0.622 4.971 4.350 -0.001 0.000 0.284 3 T C -0.246 174.423 174.700 -0.052 0.000 1.015 3 T CA -0.573 61.503 62.100 -0.039 0.000 1.042 3 T CB 1.773 70.614 68.868 -0.045 0.000 1.055 3 T HN 0.538 nan 8.240 nan 0.000 0.500 4 T N 1.757 116.259 114.554 -0.086 0.000 3.071 4 T HA 0.547 4.896 4.350 -0.001 0.000 0.311 4 T C -0.955 173.645 174.700 -0.167 0.000 1.042 4 T CA -0.647 61.396 62.100 -0.095 0.000 1.028 4 T CB 1.796 70.617 68.868 -0.079 0.000 1.068 4 T HN 0.821 nan 8.240 nan 0.000 0.451 5 T N 3.923 118.362 114.554 -0.192 0.000 2.824 5 T HA 0.721 5.070 4.350 -0.001 0.000 0.282 5 T C -0.054 174.358 174.700 -0.479 0.000 0.993 5 T CA -0.703 61.166 62.100 -0.384 0.000 0.967 5 T CB 0.644 69.293 68.868 -0.365 0.000 0.960 5 T HN 0.662 nan 8.240 nan 0.000 0.441 6 I N -0.230 119.964 120.570 -0.627 0.000 2.693 6 I HA 0.909 5.079 4.170 -0.001 0.000 0.303 6 I C -1.503 174.226 176.117 -0.647 0.000 1.025 6 I CA -1.245 59.790 61.300 -0.443 0.000 1.086 6 I CB 1.828 39.700 38.000 -0.214 0.000 1.268 6 I HN 0.461 nan 8.210 nan 0.000 0.440 7 F N 2.323 122.246 119.950 -0.045 0.000 2.631 7 F HA 0.627 5.153 4.527 -0.002 0.000 0.308 7 F C -2.447 173.355 175.800 0.002 0.000 1.097 7 F CA -1.928 56.054 58.000 -0.031 0.000 0.952 7 F CB 1.839 40.827 39.000 -0.021 0.000 1.307 7 F HN 0.333 nan 8.300 nan 0.000 0.450 8 P HA 0.163 nan 4.420 nan 0.000 0.274 8 P C 0.337 177.742 177.300 0.176 0.000 1.246 8 P CA -0.055 63.149 63.100 0.174 0.000 0.795 8 P CB 1.018 32.828 31.700 0.182 0.000 1.006 9 G N 1.319 110.208 108.800 0.149 0.000 2.403 9 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.216 9 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.216 9 G C 0.601 175.567 174.900 0.110 0.000 1.154 9 G CA 0.292 45.467 45.100 0.126 0.000 0.784 9 G HN 0.471 nan 8.290 nan 0.000 0.538 10 R N -1.608 118.976 120.500 0.140 0.000 2.548 10 R HA 0.359 4.698 4.340 -0.001 0.000 0.280 10 R C -2.196 174.207 176.300 0.171 0.000 1.061 10 R CA -0.747 55.429 56.100 0.127 0.000 0.915 10 R CB 1.990 32.353 30.300 0.106 0.000 1.210 10 R HN 0.166 nan 8.270 nan 0.000 0.442 11 Y N 2.908 123.237 120.300 0.048 0.000 2.328 11 Y HA 0.494 5.043 4.550 -0.002 0.000 0.333 11 Y C -1.207 174.717 175.900 0.040 0.000 0.958 11 Y CA -0.646 57.484 58.100 0.051 0.000 1.167 11 Y CB 1.405 39.895 38.460 0.050 0.000 1.151 11 Y HN 0.274 nan 8.280 nan 0.000 0.470 12 V N 6.792 126.442 119.914 -0.440 0.000 2.487 12 V HA 0.487 4.606 4.120 -0.001 0.000 0.298 12 V C -0.870 174.977 176.094 -0.413 0.000 1.028 12 V CA -0.664 61.473 62.300 -0.272 0.000 0.860 12 V CB 1.615 33.358 31.823 -0.134 0.000 0.991 12 V HN 0.778 nan 8.190 nan 0.000 0.427 13 Q N 2.614 122.275 119.800 -0.232 0.000 2.309 13 Q HA 0.719 5.058 4.340 -0.001 0.000 0.273 13 Q C -0.645 175.327 176.000 -0.047 0.000 1.040 13 Q CA -0.204 55.503 55.803 -0.159 0.000 0.834 13 Q CB 2.599 31.290 28.738 -0.078 0.000 1.345 13 Q HN 1.065 nan 8.270 nan 0.000 0.414 14 G N 0.854 109.635 108.800 -0.032 0.000 2.328 14 G HA2 0.467 4.426 3.960 -0.001 0.000 0.299 14 G HA3 0.467 4.426 3.960 -0.001 0.000 0.299 14 G C -1.633 173.264 174.900 -0.004 0.000 1.435 14 G CA -0.334 44.761 45.100 -0.009 0.000 0.865 14 G HN 0.708 nan 8.290 nan 0.000 0.601 15 A N -0.495 122.326 122.820 0.003 0.000 2.492 15 A HA 0.629 4.949 4.320 -0.001 0.000 0.254 15 A C 1.629 179.217 177.584 0.007 0.000 1.091 15 A CA 1.484 53.525 52.037 0.006 0.000 0.768 15 A CB -0.173 18.832 19.000 0.009 0.000 1.028 15 A HN 2.866 nan 8.150 nan 0.000 0.498 16 G N 0.982 109.787 108.800 0.009 0.000 2.157 16 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.248 16 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.248 16 G C 1.081 175.994 174.900 0.021 0.000 0.979 16 G CA 0.866 45.976 45.100 0.017 0.000 0.650 16 G HN 1.980 nan 8.290 nan 0.000 0.529 17 A N -0.297 122.527 122.820 0.007 0.000 2.076 17 A HA 0.193 4.512 4.320 -0.001 0.000 0.220 17 A C 2.204 179.807 177.584 0.031 0.000 1.160 17 A CA 1.971 54.011 52.037 0.005 0.000 0.653 17 A CB -0.228 18.757 19.000 -0.025 0.000 0.801 17 A HN 1.208 nan 8.150 nan 0.000 0.455 18 I N 0.598 121.191 120.570 0.039 0.000 2.567 18 I HA -0.208 3.961 4.170 -0.001 0.000 0.257 18 I C 1.321 177.557 176.117 0.199 0.000 1.184 18 I CA 1.224 62.572 61.300 0.080 0.000 1.451 18 I CB -0.292 37.700 38.000 -0.015 0.000 1.089 18 I HN 0.277 nan 8.210 nan 0.000 0.441 19 N N 0.662 119.448 118.700 0.143 0.000 2.515 19 N HA 0.001 4.740 4.740 -0.001 0.000 0.185 19 N C 1.483 177.029 175.510 0.060 0.000 1.109 19 N CA 1.215 54.340 53.050 0.126 0.000 0.903 19 N CB -0.069 38.463 38.487 0.074 0.000 0.969 19 N HN 0.605 nan 8.380 nan 0.000 0.450 20 I N -2.702 117.900 120.570 0.054 0.000 3.974 20 I HA 0.179 4.348 4.170 -0.001 0.000 0.334 20 I C 1.504 177.641 176.117 0.034 0.000 1.437 20 I CA -0.244 61.064 61.300 0.013 0.000 1.113 20 I CB 0.090 38.090 38.000 0.000 0.000 1.063 20 I HN -0.221 nan 8.210 nan 0.000 0.400 21 L N 1.842 123.130 121.223 0.109 0.000 2.012 21 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 21 L C 2.428 179.363 176.870 0.107 0.000 1.073 21 L CA 2.268 57.214 54.840 0.177 0.000 0.748 21 L CB -0.633 41.634 42.059 0.347 0.000 0.891 21 L HN 0.505 nan 8.230 nan 0.000 0.431 22 E N -0.600 119.526 120.200 -0.122 0.000 2.085 22 E HA -0.319 4.030 4.350 -0.001 0.000 0.194 22 E C 2.144 178.624 176.600 -0.200 0.000 0.994 22 E CA 1.534 57.647 56.400 -0.478 0.000 0.801 22 E CB -0.247 28.744 29.700 -1.181 0.000 0.743 22 E HN 0.706 nan 8.360 nan 0.000 0.453 23 E N -0.002 120.114 120.200 -0.140 0.000 2.085 23 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 23 E C 1.959 178.542 176.600 -0.029 0.000 0.994 23 E CA 1.267 57.618 56.400 -0.082 0.000 0.801 23 E CB 0.077 29.738 29.700 -0.065 0.000 0.743 23 E HN 0.251 nan 8.360 nan 0.000 0.453 24 E N 0.474 120.686 120.200 0.020 0.000 2.110 24 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 24 E C 2.323 179.027 176.600 0.174 0.000 0.988 24 E CA 0.761 57.208 56.400 0.079 0.000 0.804 24 E CB -0.169 29.603 29.700 0.121 0.000 0.745 24 E HN 0.421 nan 8.360 nan 0.000 0.458 25 L N 1.246 122.587 121.223 0.198 0.000 2.093 25 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 25 L C 2.620 179.626 176.870 0.227 0.000 1.085 25 L CA 1.330 56.350 54.840 0.301 0.000 0.755 25 L CB -0.633 41.578 42.059 0.254 0.000 0.904 25 L HN 0.124 nan 8.230 nan 0.000 0.435 26 S N 0.003 115.749 115.700 0.078 0.000 2.442 26 S HA -0.180 4.289 4.470 -0.001 0.000 0.236 26 S C 1.957 176.536 174.600 -0.036 0.000 1.007 26 S CA 0.697 58.910 58.200 0.022 0.000 0.965 26 S CB -0.396 62.785 63.200 -0.030 0.000 0.773 26 S HN 0.407 nan 8.310 nan 0.000 0.504 27 R N -0.489 119.935 120.500 -0.127 0.000 2.237 27 R HA 0.114 4.453 4.340 -0.001 0.000 0.219 27 R C 1.003 177.012 176.300 -0.486 0.000 1.080 27 R CA 1.212 57.119 56.100 -0.322 0.000 0.995 27 R CB -0.315 29.718 30.300 -0.445 0.000 0.875 27 R HN 0.519 nan 8.270 nan 0.000 0.462 28 F N -0.870 119.093 119.950 0.022 0.000 2.656 28 F HA 0.314 4.839 4.527 -0.004 0.000 0.291 28 F C 1.393 177.209 175.800 0.026 0.000 1.122 28 F CA 0.533 58.550 58.000 0.027 0.000 1.427 28 F CB 0.740 39.762 39.000 0.037 0.000 1.125 28 F HN 0.078 nan 8.300 nan 0.000 0.583 29 G N -0.182 108.711 108.800 0.154 0.000 2.350 29 G HA2 0.047 4.006 3.960 -0.001 0.000 0.276 29 G HA3 0.047 4.006 3.960 -0.001 0.000 0.276 29 G C -0.297 174.661 174.900 0.097 0.000 1.313 29 G CA -0.607 44.558 45.100 0.107 0.000 0.903 29 G HN 0.015 nan 8.290 nan 0.000 0.490 30 E N -0.306 119.942 120.200 0.081 0.000 2.498 30 E HA 0.186 4.535 4.350 -0.001 0.000 0.203 30 E C 0.468 177.121 176.600 0.088 0.000 1.013 30 E CA 0.113 56.559 56.400 0.076 0.000 0.927 30 E CB 0.684 30.417 29.700 0.054 0.000 1.012 30 E HN 0.239 nan 8.360 nan 0.000 0.482 31 R N 0.771 121.326 120.500 0.092 0.000 2.476 31 R HA 0.587 4.926 4.340 -0.001 0.000 0.305 31 R C -1.159 175.201 176.300 0.099 0.000 0.965 31 R CA -0.384 55.768 56.100 0.087 0.000 0.867 31 R CB 2.044 32.386 30.300 0.069 0.000 1.176 31 R HN -0.072 nan 8.270 nan 0.000 0.447 32 A N 3.180 126.056 122.820 0.095 0.000 2.365 32 A HA 0.596 4.915 4.320 -0.001 0.000 0.318 32 A C -1.494 176.138 177.584 0.080 0.000 1.091 32 A CA -0.576 51.516 52.037 0.091 0.000 0.763 32 A CB 0.965 20.020 19.000 0.093 0.000 1.248 32 A HN 0.675 nan 8.150 nan 0.000 0.442 33 F N 3.176 123.089 119.950 -0.062 0.000 2.388 33 F HA 0.591 5.119 4.527 0.002 0.000 0.358 33 F C -0.732 175.009 175.800 -0.099 0.000 1.122 33 F CA -0.489 57.463 58.000 -0.080 0.000 1.056 33 F CB 1.427 40.396 39.000 -0.052 0.000 1.155 33 F HN 0.307 nan 8.300 nan 0.000 0.461 34 V N 7.146 126.728 119.914 -0.554 0.000 2.384 34 V HA 0.378 4.497 4.120 -0.001 0.000 0.287 34 V C -0.612 175.196 176.094 -0.477 0.000 1.020 34 V CA -0.841 61.205 62.300 -0.423 0.000 0.850 34 V CB 1.491 33.022 31.823 -0.486 0.000 0.987 34 V HN 0.540 nan 8.190 nan 0.000 0.436 35 V N 6.984 126.748 119.914 -0.251 0.000 2.350 35 V HA 0.531 4.650 4.120 -0.001 0.000 0.276 35 V C -0.172 175.862 176.094 -0.101 0.000 1.028 35 V CA -0.314 61.890 62.300 -0.159 0.000 0.860 35 V CB 1.409 33.196 31.823 -0.059 0.000 0.990 35 V HN 0.749 nan 8.190 nan 0.000 0.453 36 I N 3.183 123.729 120.570 -0.041 0.000 2.647 36 I HA 0.499 4.668 4.170 -0.001 0.000 0.295 36 I C -0.354 175.816 176.117 0.088 0.000 1.078 36 I CA -0.653 60.650 61.300 0.005 0.000 1.048 36 I CB 2.381 40.397 38.000 0.026 0.000 1.239 36 I HN 0.724 nan 8.210 nan 0.000 0.421 37 D N 4.261 124.715 120.400 0.091 0.000 2.424 37 D HA -0.028 4.611 4.640 -0.001 0.000 0.244 37 D C 0.783 177.163 176.300 0.133 0.000 1.134 37 D CA 0.407 54.512 54.000 0.174 0.000 0.881 37 D CB 1.169 42.052 40.800 0.139 0.000 1.191 37 D HN 0.605 nan 8.370 nan 0.000 0.445 38 D N 2.485 122.968 120.400 0.139 0.000 2.123 38 D HA -0.230 4.409 4.640 -0.001 0.000 0.196 38 D C 1.482 177.832 176.300 0.084 0.000 0.992 38 D CA 1.067 55.120 54.000 0.089 0.000 0.833 38 D CB -0.144 40.699 40.800 0.073 0.000 0.954 38 D HN 0.547 nan 8.370 nan 0.000 0.455 39 F N 0.134 120.083 119.950 -0.002 0.000 2.171 39 F HA -0.143 4.383 4.527 -0.002 0.000 0.300 39 F C 2.007 177.787 175.800 -0.034 0.000 1.090 39 F CA 1.038 59.027 58.000 -0.019 0.000 1.293 39 F CB -0.228 38.758 39.000 -0.024 0.000 1.013 39 F HN -0.105 nan 8.300 nan 0.000 0.486 40 V N 0.428 120.384 119.914 0.069 0.000 2.358 40 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 40 V C 2.077 178.082 176.094 -0.149 0.000 1.047 40 V CA 2.211 64.478 62.300 -0.056 0.000 1.035 40 V CB -0.806 31.025 31.823 0.013 0.000 0.658 40 V HN 0.381 nan 8.190 nan 0.000 0.452 41 D N 0.081 120.431 120.400 -0.082 0.000 2.104 41 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 41 D C 2.151 178.380 176.300 -0.118 0.000 0.994 41 D CA 1.355 55.312 54.000 -0.073 0.000 0.830 41 D CB 0.031 40.824 40.800 -0.010 0.000 0.959 41 D HN 0.199 nan 8.370 nan 0.000 0.452 42 K N -0.188 120.119 120.400 -0.155 0.000 2.137 42 K HA 0.104 4.423 4.320 -0.001 0.000 0.202 42 K C 1.329 177.777 176.600 -0.254 0.000 1.052 42 K CA 0.616 56.801 56.287 -0.170 0.000 0.961 42 K CB -0.098 32.317 32.500 -0.142 0.000 0.741 42 K HN 0.277 nan 8.250 nan 0.000 0.452 43 N N -0.058 118.376 118.700 -0.445 0.000 2.227 43 N HA 0.028 4.767 4.740 -0.001 0.000 0.196 43 N C 1.473 176.746 175.510 -0.396 0.000 1.142 43 N CA 0.244 52.984 53.050 -0.517 0.000 0.887 43 N CB 0.994 38.894 38.487 -0.978 0.000 1.022 43 N HN -0.111 nan 8.380 nan 0.000 0.500 44 V N 0.709 120.417 119.914 -0.343 0.000 2.840 44 V HA 0.172 4.291 4.120 -0.001 0.000 0.234 44 V C 2.100 178.063 176.094 -0.219 0.000 1.159 44 V CA 0.392 62.561 62.300 -0.218 0.000 1.194 44 V CB 0.113 31.844 31.823 -0.152 0.000 0.971 44 V HN 0.032 nan 8.190 nan 0.000 0.494 45 L N 0.261 121.317 121.223 -0.279 0.000 2.202 45 L HA 0.453 4.792 4.340 -0.001 0.000 0.205 45 L C 1.074 177.844 176.870 -0.166 0.000 1.083 45 L CA 1.128 55.731 54.840 -0.395 0.000 0.790 45 L CB -0.328 41.314 42.059 -0.695 0.000 0.942 45 L HN 0.594 nan 8.230 nan 0.000 0.452 46 G N 0.348 109.068 108.800 -0.133 0.000 2.911 46 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 46 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 46 G C 0.110 174.992 174.900 -0.029 0.000 1.136 46 G CA -0.316 44.747 45.100 -0.062 0.000 0.764 46 G HN 0.183 nan 8.290 nan 0.000 0.626 47 E N 0.313 120.497 120.200 -0.027 0.000 2.209 47 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 47 E C 1.542 178.158 176.600 0.028 0.000 0.993 47 E CA 1.222 57.622 56.400 -0.001 0.000 0.819 47 E CB 0.036 29.730 29.700 -0.010 0.000 0.745 47 E HN 0.432 nan 8.360 nan 0.000 0.477 48 N N -0.310 118.401 118.700 0.018 0.000 2.251 48 N HA -0.012 4.727 4.740 -0.001 0.000 0.217 48 N C 0.751 176.250 175.510 -0.018 0.000 1.124 48 N CA -0.086 52.970 53.050 0.010 0.000 0.843 48 N CB 0.044 38.527 38.487 -0.007 0.000 1.024 48 N HN 0.142 nan 8.380 nan 0.000 0.501 49 F N 1.164 120.994 119.950 -0.202 0.000 2.091 49 F HA -0.192 4.333 4.527 -0.002 0.000 0.299 49 F C 1.330 176.869 175.800 -0.436 0.000 1.103 49 F CA 1.605 59.395 58.000 -0.349 0.000 1.228 49 F CB -0.193 38.474 39.000 -0.556 0.000 0.984 49 F HN -0.089 nan 8.300 nan 0.000 0.477 50 F N 0.123 119.959 119.950 -0.190 0.000 2.699 50 F HA -0.041 4.486 4.527 0.001 0.000 0.298 50 F C 2.407 177.996 175.800 -0.351 0.000 1.154 50 F CA 0.886 58.559 58.000 -0.546 0.000 1.457 50 F CB -1.096 37.604 39.000 -0.501 0.000 1.106 50 F HN -0.119 nan 8.300 nan 0.000 0.585 51 S N -0.634 115.020 115.700 -0.075 0.000 2.474 51 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 51 S C 2.185 176.780 174.600 -0.008 0.000 0.997 51 S CA 1.208 59.395 58.200 -0.023 0.000 0.949 51 S CB -0.459 62.727 63.200 -0.023 0.000 0.766 51 S HN 0.499 nan 8.310 nan 0.000 0.517 52 S N 0.353 116.022 115.700 -0.051 0.000 2.562 52 S HA 0.177 4.646 4.470 -0.001 0.000 0.221 52 S C 0.284 174.988 174.600 0.174 0.000 0.975 52 S CA -0.244 57.959 58.200 0.004 0.000 0.918 52 S CB -0.411 62.723 63.200 -0.110 0.000 0.772 52 S HN 0.172 nan 8.310 nan 0.000 0.531 53 F N 3.372 123.281 119.950 -0.068 0.000 2.518 53 F HA 0.379 4.904 4.527 -0.003 0.000 0.359 53 F C 1.902 177.702 175.800 -0.000 0.000 1.118 53 F CA -0.168 57.827 58.000 -0.007 0.000 1.287 53 F CB 1.173 40.222 39.000 0.081 0.000 1.132 53 F HN 0.309 nan 8.300 nan 0.000 0.587 54 T N -2.176 112.447 114.554 0.116 0.000 2.993 54 T HA 0.184 4.533 4.350 -0.001 0.000 0.260 54 T C 1.065 175.790 174.700 0.040 0.000 0.939 54 T CA -0.145 61.993 62.100 0.063 0.000 0.886 54 T CB 0.098 68.976 68.868 0.017 0.000 1.209 54 T HN 0.499 nan 8.240 nan 0.000 0.518 55 K N 0.597 121.004 120.400 0.012 0.000 2.367 55 K HA 0.445 4.764 4.320 -0.001 0.000 0.195 55 K C -0.417 176.208 176.600 0.042 0.000 1.060 55 K CA 0.100 56.389 56.287 0.003 0.000 1.022 55 K CB 1.340 33.813 32.500 -0.045 0.000 0.894 55 K HN 0.179 nan 8.250 nan 0.000 0.540 56 V N 1.833 121.810 119.914 0.104 0.000 2.577 56 V HA 0.269 4.388 4.120 -0.001 0.000 0.303 56 V C -0.750 175.483 176.094 0.232 0.000 1.042 56 V CA -1.059 61.343 62.300 0.171 0.000 0.872 56 V CB 1.839 33.792 31.823 0.218 0.000 0.998 56 V HN 0.114 nan 8.190 nan 0.000 0.423 57 R N 3.592 124.177 120.500 0.141 0.000 2.234 57 R HA 0.615 4.954 4.340 -0.001 0.000 0.324 57 R C -1.292 175.041 176.300 0.054 0.000 1.054 57 R CA -0.227 55.930 56.100 0.096 0.000 0.912 57 R CB 1.245 31.582 30.300 0.063 0.000 1.030 57 R HN 0.533 nan 8.270 nan 0.000 0.455 58 V N 4.905 124.804 119.914 -0.025 0.000 2.427 58 V HA 0.154 4.273 4.120 -0.001 0.000 0.286 58 V C -0.114 175.867 176.094 -0.188 0.000 1.034 58 V CA -0.850 61.339 62.300 -0.185 0.000 0.893 58 V CB 1.440 32.950 31.823 -0.521 0.000 0.982 58 V HN 0.718 nan 8.190 nan 0.000 0.452 59 N N 4.561 123.157 118.700 -0.172 0.000 2.589 59 N HA 0.187 4.926 4.740 -0.001 0.000 0.232 59 N C -0.478 174.809 175.510 -0.372 0.000 1.015 59 N CA -0.300 52.659 53.050 -0.152 0.000 0.931 59 N CB 0.765 39.277 38.487 0.042 0.000 1.150 59 N HN 0.687 nan 8.380 nan 0.000 0.512 60 K N 2.549 122.744 120.400 -0.343 0.000 2.258 60 K HA 0.201 4.520 4.320 -0.001 0.000 0.284 60 K C -0.878 175.544 176.600 -0.297 0.000 1.051 60 K CA -0.388 55.672 56.287 -0.378 0.000 0.923 60 K CB 0.519 32.859 32.500 -0.267 0.000 1.046 60 K HN 0.453 nan 8.250 nan 0.000 0.474 61 Q N 4.448 124.029 119.800 -0.366 0.000 2.321 61 Q HA 0.312 4.652 4.340 -0.001 0.000 0.270 61 Q C -0.356 175.585 176.000 -0.098 0.000 1.032 61 Q CA -0.882 54.787 55.803 -0.223 0.000 0.784 61 Q CB 1.797 30.363 28.738 -0.286 0.000 1.264 61 Q HN 0.591 nan 8.270 nan 0.000 0.448 62 I N 2.774 123.331 120.570 -0.022 0.000 2.556 62 I HA 0.076 4.245 4.170 -0.001 0.000 0.284 62 I C 0.523 176.706 176.117 0.109 0.000 1.114 62 I CA -0.376 60.949 61.300 0.041 0.000 1.418 62 I CB -0.529 37.486 38.000 0.024 0.000 1.394 62 I HN 0.489 nan 8.210 nan 0.000 0.552 63 F N 5.506 125.443 119.950 -0.022 0.000 2.484 63 F HA 0.358 4.884 4.527 -0.002 0.000 0.360 63 F C 1.441 177.241 175.800 0.000 0.000 1.101 63 F CA -0.569 57.428 58.000 -0.004 0.000 1.251 63 F CB 1.152 40.151 39.000 -0.002 0.000 1.132 63 F HN 0.611 nan 8.300 nan 0.000 0.570 64 G N 2.645 111.134 108.800 -0.518 0.000 2.509 64 G HA2 0.235 4.195 3.960 -0.001 0.000 0.218 64 G HA3 0.235 4.195 3.960 -0.001 0.000 0.218 64 G C 1.195 175.661 174.900 -0.723 0.000 1.124 64 G CA 0.570 45.368 45.100 -0.504 0.000 0.776 64 G HN 1.690 nan 8.290 nan 0.000 0.547 65 G N -0.928 106.929 108.800 -1.573 0.000 2.278 65 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.210 65 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.210 65 G C 0.053 174.604 174.900 -0.582 0.000 1.000 65 G CA 0.358 44.911 45.100 -0.911 0.000 0.635 65 G HN 0.663 nan 8.290 nan 0.000 0.495 66 E N 0.101 119.961 120.200 -0.567 0.000 2.210 66 E HA 0.609 4.958 4.350 -0.001 0.000 0.266 66 E C -0.118 176.580 176.600 0.162 0.000 0.883 66 E CA -0.652 55.678 56.400 -0.116 0.000 0.761 66 E CB 1.274 30.904 29.700 -0.117 0.000 1.156 66 E HN 0.513 nan 8.360 nan 0.000 0.412 67 C N 5.684 125.178 119.300 0.323 0.000 2.210 67 C HA 0.645 5.104 4.460 -0.001 0.000 0.377 67 C C -0.159 174.982 174.990 0.251 0.000 1.037 67 C CA -0.050 59.179 59.018 0.351 0.000 1.405 67 C CB -2.574 25.355 27.740 0.315 0.000 1.802 67 C HN 0.579 nan 8.230 nan 0.000 0.495 68 S N 3.336 119.136 115.700 0.168 0.000 2.638 68 S HA 0.454 4.924 4.470 -0.001 0.000 0.302 68 S C 0.585 175.226 174.600 0.068 0.000 1.096 68 S CA -0.632 57.626 58.200 0.095 0.000 0.953 68 S CB 1.366 64.601 63.200 0.058 0.000 1.107 68 S HN 0.602 nan 8.310 nan 0.000 0.503 69 D N 1.008 121.426 120.400 0.030 0.000 2.178 69 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 69 D C 1.449 177.767 176.300 0.031 0.000 0.980 69 D CA 1.440 55.455 54.000 0.026 0.000 0.842 69 D CB -0.102 40.700 40.800 0.004 0.000 0.948 69 D HN 0.682 nan 8.370 nan 0.000 0.472 70 E N 0.637 120.852 120.200 0.024 0.000 2.077 70 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 70 E C 1.914 178.534 176.600 0.033 0.000 0.989 70 E CA 0.981 57.393 56.400 0.020 0.000 0.800 70 E CB -0.083 29.622 29.700 0.008 0.000 0.746 70 E HN 0.176 nan 8.360 nan 0.000 0.452 71 E N 0.444 120.673 120.200 0.049 0.000 2.107 71 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 71 E C 1.763 178.432 176.600 0.116 0.000 0.982 71 E CA 0.744 57.190 56.400 0.077 0.000 0.809 71 E CB -0.152 29.602 29.700 0.089 0.000 0.756 71 E HN 0.272 nan 8.360 nan 0.000 0.459 72 I N 0.515 121.151 120.570 0.109 0.000 2.226 72 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 72 I C 2.315 178.468 176.117 0.061 0.000 1.100 72 I CA 1.371 62.731 61.300 0.099 0.000 1.374 72 I CB -0.209 37.841 38.000 0.084 0.000 1.057 72 I HN 0.166 nan 8.210 nan 0.000 0.413 73 E N 1.370 121.596 120.200 0.042 0.000 2.047 73 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 73 E C 2.248 178.862 176.600 0.023 0.000 0.987 73 E CA 1.381 57.793 56.400 0.019 0.000 0.799 73 E CB -0.187 29.520 29.700 0.013 0.000 0.752 73 E HN 0.208 nan 8.360 nan 0.000 0.449 74 R N -0.158 120.365 120.500 0.040 0.000 2.083 74 R HA -0.120 4.219 4.340 -0.001 0.000 0.237 74 R C 2.423 178.767 176.300 0.073 0.000 1.137 74 R CA 1.684 57.812 56.100 0.047 0.000 0.951 74 R CB -0.394 29.936 30.300 0.049 0.000 0.851 74 R HN 0.282 nan 8.270 nan 0.000 0.434 75 L N 0.067 121.357 121.223 0.113 0.000 2.093 75 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 75 L C 2.522 179.409 176.870 0.029 0.000 1.085 75 L CA 1.131 56.085 54.840 0.190 0.000 0.755 75 L CB -0.269 41.961 42.059 0.286 0.000 0.904 75 L HN 0.191 nan 8.230 nan 0.000 0.435 76 S N 0.141 115.821 115.700 -0.034 0.000 2.383 76 S HA -0.159 4.311 4.470 -0.001 0.000 0.229 76 S C 1.911 176.421 174.600 -0.150 0.000 1.030 76 S CA 1.334 59.451 58.200 -0.139 0.000 1.002 76 S CB -0.565 62.585 63.200 -0.083 0.000 0.829 76 S HN 0.624 nan 8.310 nan 0.000 0.467 77 G N 0.402 109.160 108.800 -0.069 0.000 2.679 77 G HA2 0.051 4.011 3.960 -0.001 0.000 0.212 77 G HA3 0.051 4.011 3.960 -0.001 0.000 0.212 77 G C 1.028 175.902 174.900 -0.042 0.000 1.137 77 G CA 0.173 45.242 45.100 -0.052 0.000 0.787 77 G HN 0.460 nan 8.290 nan 0.000 0.534 78 L N 0.420 121.620 121.223 -0.038 0.000 2.616 78 L HA 0.213 4.552 4.340 -0.001 0.000 0.229 78 L C 0.403 177.249 176.870 -0.040 0.000 1.110 78 L CA -0.228 54.642 54.840 0.051 0.000 0.884 78 L CB 0.561 42.762 42.059 0.238 0.000 1.115 78 L HN -0.111 nan 8.230 nan 0.000 0.481 79 V N 1.257 120.943 119.914 -0.380 0.000 2.470 79 V HA 0.011 4.130 4.120 -0.001 0.000 0.276 79 V C 0.250 176.224 176.094 -0.200 0.000 1.040 79 V CA -0.369 61.606 62.300 -0.541 0.000 1.008 79 V CB 0.706 32.064 31.823 -0.775 0.000 0.990 79 V HN 0.217 nan 8.190 nan 0.000 0.477 80 E N 2.820 122.971 120.200 -0.081 0.000 2.383 80 E HA 0.096 4.445 4.350 -0.001 0.000 0.264 80 E C 1.075 177.645 176.600 -0.050 0.000 1.050 80 E CA -0.111 56.267 56.400 -0.035 0.000 0.896 80 E CB 0.726 30.433 29.700 0.012 0.000 0.982 80 E HN 0.727 nan 8.360 nan 0.000 0.424 81 E N 1.709 121.885 120.200 -0.039 0.000 2.160 81 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 81 E C 0.449 177.036 176.600 -0.020 0.000 0.991 81 E CA 1.153 57.531 56.400 -0.036 0.000 0.810 81 E CB 0.236 29.919 29.700 -0.027 0.000 0.742 81 E HN 0.439 nan 8.360 nan 0.000 0.466 82 E N 0.113 120.310 120.200 -0.005 0.000 2.511 82 E HA 0.007 4.356 4.350 -0.001 0.000 0.196 82 E C -0.058 176.553 176.600 0.019 0.000 1.066 82 E CA 0.257 56.663 56.400 0.009 0.000 0.871 82 E CB 0.127 29.836 29.700 0.016 0.000 0.863 82 E HN 0.012 nan 8.360 nan 0.000 0.520 83 T N 1.898 116.457 114.554 0.009 0.000 2.902 83 T HA -0.023 4.326 4.350 -0.001 0.000 0.301 83 T C 0.448 175.166 174.700 0.029 0.000 1.012 83 T CA 0.181 62.296 62.100 0.024 0.000 1.151 83 T CB 0.571 69.436 68.868 -0.004 0.000 0.946 83 T HN 0.103 nan 8.240 nan 0.000 0.542 84 D N 1.267 121.702 120.400 0.058 0.000 2.338 84 D HA 0.176 4.815 4.640 -0.001 0.000 0.208 84 D C 0.457 176.790 176.300 0.055 0.000 0.997 84 D CA 0.457 54.504 54.000 0.078 0.000 0.880 84 D CB 0.711 41.586 40.800 0.124 0.000 0.980 84 D HN 0.313 nan 8.370 nan 0.000 0.509 85 V N 0.730 120.661 119.914 0.029 0.000 3.077 85 V HA 0.288 4.407 4.120 -0.001 0.000 0.299 85 V C -1.557 174.533 176.094 -0.006 0.000 1.276 85 V CA -0.712 61.547 62.300 -0.069 0.000 0.993 85 V CB 2.500 34.240 31.823 -0.138 0.000 1.076 85 V HN -0.249 nan 8.190 nan 0.000 0.434 86 V N 5.942 125.837 119.914 -0.032 0.000 2.547 86 V HA 0.717 4.837 4.120 -0.001 0.000 0.299 86 V C -0.407 175.699 176.094 0.020 0.000 1.040 86 V CA -0.370 61.970 62.300 0.066 0.000 0.913 86 V CB 1.869 33.729 31.823 0.061 0.000 0.992 86 V HN 0.730 nan 8.190 nan 0.000 0.449 87 V N 2.486 122.428 119.914 0.047 0.000 2.656 87 V HA 0.829 4.948 4.120 -0.001 0.000 0.307 87 V C 0.338 176.428 176.094 -0.007 0.000 1.051 87 V CA -0.490 61.817 62.300 0.012 0.000 0.893 87 V CB 1.973 33.809 31.823 0.021 0.000 0.999 87 V HN 0.977 nan 8.190 nan 0.000 0.426 88 G N 3.749 112.539 108.800 -0.017 0.000 2.478 88 G HA2 0.778 4.737 3.960 -0.001 0.000 0.317 88 G HA3 0.778 4.737 3.960 -0.001 0.000 0.317 88 G C -1.063 173.812 174.900 -0.043 0.000 1.259 88 G CA -0.462 44.605 45.100 -0.056 0.000 0.933 88 G HN 0.611 nan 8.290 nan 0.000 0.478 89 I N 2.525 123.063 120.570 -0.054 0.000 2.439 89 I HA 0.714 4.883 4.170 -0.001 0.000 0.283 89 I C 0.577 176.664 176.117 -0.051 0.000 1.023 89 I CA -0.360 60.920 61.300 -0.034 0.000 1.100 89 I CB 1.669 39.669 38.000 0.001 0.000 1.238 89 I HN 0.866 nan 8.210 nan 0.000 0.445 90 G N 4.101 112.870 108.800 -0.051 0.000 2.347 90 G HA2 0.268 4.227 3.960 -0.001 0.000 0.224 90 G HA3 0.268 4.227 3.960 -0.001 0.000 0.224 90 G C -0.554 174.314 174.900 -0.054 0.000 1.318 90 G CA -0.199 44.876 45.100 -0.043 0.000 1.016 90 G HN 0.774 nan 8.290 nan 0.000 0.469 91 G N -0.756 108.011 108.800 -0.055 0.000 2.543 91 G HA2 0.560 4.520 3.960 -0.001 0.000 0.290 91 G HA3 0.560 4.520 3.960 -0.001 0.000 0.290 91 G C 1.486 176.360 174.900 -0.042 0.000 1.310 91 G CA 0.651 45.720 45.100 -0.051 0.000 1.025 91 G HN 1.766 nan 8.290 nan 0.000 0.502 92 G N -0.292 108.504 108.800 -0.007 0.000 2.556 92 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 92 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 92 G C 1.685 176.583 174.900 -0.005 0.000 1.156 92 G CA 1.345 46.450 45.100 0.009 0.000 0.766 92 G HN 0.587 nan 8.290 nan 0.000 0.583 93 K N -0.358 120.048 120.400 0.010 0.000 2.097 93 K HA -0.034 4.285 4.320 -0.001 0.000 0.205 93 K C 2.815 179.256 176.600 -0.265 0.000 1.050 93 K CA 1.449 57.757 56.287 0.034 0.000 0.938 93 K CB -0.274 32.344 32.500 0.196 0.000 0.718 93 K HN 0.258 nan 8.250 nan 0.000 0.442 94 T N 2.080 116.331 114.554 -0.505 0.000 2.746 94 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 94 T C 1.869 176.299 174.700 -0.450 0.000 1.039 94 T CA 1.051 62.592 62.100 -0.932 0.000 1.142 94 T CB -0.180 68.356 68.868 -0.554 0.000 0.866 94 T HN 0.103 nan 8.240 nan 0.000 0.444 95 L N 0.820 121.909 121.223 -0.222 0.000 2.056 95 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 95 L C 2.476 179.301 176.870 -0.075 0.000 1.078 95 L CA 1.206 55.979 54.840 -0.111 0.000 0.749 95 L CB -0.676 41.357 42.059 -0.044 0.000 0.901 95 L HN 0.130 nan 8.230 nan 0.000 0.433 96 D N -0.409 119.958 120.400 -0.054 0.000 2.144 96 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 96 D C 2.216 178.511 176.300 -0.008 0.000 0.984 96 D CA 1.445 55.441 54.000 -0.006 0.000 0.834 96 D CB -0.169 40.656 40.800 0.041 0.000 0.955 96 D HN 0.217 nan 8.370 nan 0.000 0.465 97 T N 0.347 114.866 114.554 -0.059 0.000 2.708 97 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 97 T C 2.002 176.703 174.700 0.002 0.000 1.037 97 T CA 1.486 63.580 62.100 -0.011 0.000 1.146 97 T CB -0.318 68.510 68.868 -0.066 0.000 0.865 97 T HN 0.188 nan 8.240 nan 0.000 0.435 98 A N 1.867 124.658 122.820 -0.048 0.000 1.908 98 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 98 A C 2.246 179.847 177.584 0.029 0.000 1.181 98 A CA 1.695 53.735 52.037 0.006 0.000 0.627 98 A CB -0.470 18.516 19.000 -0.023 0.000 0.818 98 A HN 0.478 nan 8.150 nan 0.000 0.445 99 K N -0.349 120.062 120.400 0.018 0.000 2.057 99 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 99 K C 2.310 178.958 176.600 0.081 0.000 1.049 99 K CA 1.186 57.496 56.287 0.038 0.000 0.931 99 K CB -0.336 32.177 32.500 0.021 0.000 0.714 99 K HN 0.455 nan 8.250 nan 0.000 0.440 100 A N 1.041 123.910 122.820 0.081 0.000 1.898 100 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 100 A C 2.398 180.065 177.584 0.140 0.000 1.181 100 A CA 1.274 53.395 52.037 0.139 0.000 0.620 100 A CB -0.632 18.431 19.000 0.104 0.000 0.819 100 A HN 0.062 nan 8.150 nan 0.000 0.442 101 V N -0.019 119.945 119.914 0.083 0.000 2.343 101 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 101 V C 3.061 179.160 176.094 0.008 0.000 1.051 101 V CA 2.004 64.325 62.300 0.035 0.000 1.036 101 V CB -1.235 30.616 31.823 0.046 0.000 0.654 101 V HN 0.614 nan 8.190 nan 0.000 0.451 102 A N -0.820 122.023 122.820 0.037 0.000 1.933 102 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 102 A C 2.173 179.788 177.584 0.052 0.000 1.175 102 A CA 2.122 54.171 52.037 0.020 0.000 0.628 102 A CB -0.753 18.259 19.000 0.020 0.000 0.814 102 A HN 0.673 nan 8.150 nan 0.000 0.444 103 Y N 0.741 121.031 120.300 -0.017 0.000 2.145 103 Y HA -0.195 4.356 4.550 0.002 0.000 0.286 103 Y C 2.270 178.164 175.900 -0.011 0.000 1.145 103 Y CA 2.280 60.376 58.100 -0.007 0.000 1.148 103 Y CB -0.459 38.004 38.460 0.005 0.000 0.981 103 Y HN 0.302 nan 8.280 nan 0.000 0.507 104 K N 0.211 120.462 120.400 -0.248 0.000 2.103 104 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 104 K C 1.526 177.982 176.600 -0.240 0.000 1.048 104 K CA 1.905 57.997 56.287 -0.325 0.000 0.930 104 K CB -0.328 32.091 32.500 -0.135 0.000 0.716 104 K HN 0.498 nan 8.250 nan 0.000 0.444 105 L N 0.634 121.761 121.223 -0.160 0.000 2.628 105 L HA 0.145 4.484 4.340 -0.001 0.000 0.229 105 L C -0.163 176.645 176.870 -0.103 0.000 1.137 105 L CA -0.091 54.671 54.840 -0.131 0.000 0.909 105 L CB 0.031 42.011 42.059 -0.133 0.000 1.137 105 L HN 0.113 nan 8.230 nan 0.000 0.470 106 K N 0.975 121.314 120.400 -0.102 0.000 3.257 106 K HA -0.157 4.162 4.320 -0.001 0.000 0.270 106 K C -0.544 176.040 176.600 -0.027 0.000 0.984 106 K CA 0.617 56.873 56.287 -0.052 0.000 0.739 106 K CB -0.971 31.497 32.500 -0.054 0.000 1.351 106 K HN 0.148 nan 8.250 nan 0.000 0.463 107 K N -0.019 120.365 120.400 -0.026 0.000 2.395 107 K HA 0.480 4.799 4.320 -0.001 0.000 0.247 107 K C -2.495 174.076 176.600 -0.048 0.000 0.973 107 K CA -2.157 54.110 56.287 -0.033 0.000 0.828 107 K CB 1.530 33.999 32.500 -0.052 0.000 1.272 107 K HN -0.129 nan 8.250 nan 0.000 0.439 108 P HA 0.183 nan 4.420 nan 0.000 0.272 108 P C -0.636 176.509 177.300 -0.259 0.000 1.230 108 P CA -0.455 62.521 63.100 -0.205 0.000 0.788 108 P CB 0.888 32.346 31.700 -0.403 0.000 0.949 109 V N 1.758 121.532 119.914 -0.233 0.000 2.789 109 V HA 0.386 4.506 4.120 -0.001 0.000 0.311 109 V C -0.952 175.048 176.094 -0.157 0.000 1.073 109 V CA -0.865 61.340 62.300 -0.159 0.000 0.921 109 V CB 2.450 34.243 31.823 -0.051 0.000 1.009 109 V HN 0.217 nan 8.190 nan 0.000 0.426 110 V N 7.240 127.089 119.914 -0.109 0.000 2.448 110 V HA 0.561 4.681 4.120 -0.001 0.000 0.295 110 V C -0.490 175.606 176.094 0.004 0.000 1.025 110 V CA -0.594 61.687 62.300 -0.031 0.000 0.859 110 V CB 1.677 33.504 31.823 0.007 0.000 0.988 110 V HN 0.633 nan 8.190 nan 0.000 0.431 111 I N 5.565 126.148 120.570 0.022 0.000 2.362 111 I HA 0.429 4.598 4.170 -0.001 0.000 0.289 111 I C -0.276 175.855 176.117 0.023 0.000 0.994 111 I CA -0.482 60.830 61.300 0.021 0.000 1.158 111 I CB 1.900 39.922 38.000 0.036 0.000 1.315 111 I HN 0.273 nan 8.210 nan 0.000 0.451 112 V N 8.654 128.575 119.914 0.011 0.000 2.276 112 V HA 0.275 4.394 4.120 -0.001 0.000 0.268 112 V C -2.354 173.735 176.094 -0.008 0.000 1.032 112 V CA -1.590 60.713 62.300 0.004 0.000 0.810 112 V CB 1.327 33.158 31.823 0.013 0.000 1.060 112 V HN 0.541 nan 8.190 nan 0.000 0.446 113 P HA 0.229 nan 4.420 nan 0.000 0.276 113 P C 0.908 178.202 177.300 -0.010 0.000 1.230 113 P CA 0.039 63.142 63.100 0.004 0.000 0.776 113 P CB 0.839 32.563 31.700 0.039 0.000 0.888 114 T N -0.172 114.366 114.554 -0.027 0.000 3.069 114 T HA 0.347 4.696 4.350 -0.001 0.000 0.252 114 T C 0.712 175.386 174.700 -0.043 0.000 1.053 114 T CA -0.016 62.063 62.100 -0.035 0.000 0.964 114 T CB -0.657 68.188 68.868 -0.038 0.000 1.005 114 T HN 0.436 nan 8.240 nan 0.000 0.532 115 I N -2.643 117.903 120.570 -0.040 0.000 2.894 115 I HA 0.832 5.001 4.170 -0.001 0.000 0.302 115 I C -0.860 175.284 176.117 0.046 0.000 1.188 115 I CA -1.994 59.288 61.300 -0.030 0.000 1.014 115 I CB 2.112 40.017 38.000 -0.158 0.000 1.242 115 I HN -0.139 nan 8.210 nan 0.000 0.430 116 A N 2.479 125.357 122.820 0.097 0.000 3.232 116 A HA 0.491 4.810 4.320 -0.001 0.000 0.312 116 A C 0.761 178.442 177.584 0.161 0.000 1.185 116 A CA 0.058 52.170 52.037 0.126 0.000 1.011 116 A CB -0.536 18.540 19.000 0.126 0.000 1.096 116 A HN 0.836 nan 8.150 nan 0.000 0.543 117 S N -0.759 115.045 115.700 0.173 0.000 2.511 117 S HA 0.228 4.697 4.470 -0.001 0.000 0.214 117 S C 0.772 175.493 174.600 0.202 0.000 0.997 117 S CA 0.675 59.007 58.200 0.220 0.000 0.908 117 S CB -0.193 63.201 63.200 0.324 0.000 0.803 117 S HN 1.126 nan 8.310 nan 0.000 0.504 118 T N -0.363 114.294 114.554 0.172 0.000 2.816 118 T HA 0.490 4.839 4.350 -0.001 0.000 0.299 118 T C -1.296 173.491 174.700 0.145 0.000 1.230 118 T CA -0.289 61.914 62.100 0.171 0.000 1.007 118 T CB 1.597 70.542 68.868 0.128 0.000 1.289 118 T HN 0.026 nan 8.240 nan 0.000 0.508 119 D N 0.054 120.534 120.400 0.133 0.000 2.395 119 D HA 0.350 4.989 4.640 -0.001 0.000 0.226 119 D C 1.604 178.035 176.300 0.219 0.000 1.146 119 D CA 0.037 54.141 54.000 0.174 0.000 0.830 119 D CB -0.185 40.748 40.800 0.221 0.000 0.958 119 D HN 0.676 nan 8.370 nan 0.000 0.501 120 A N 1.071 123.971 122.820 0.134 0.000 2.014 120 A HA 0.082 4.401 4.320 -0.001 0.000 0.218 120 A C -0.165 177.515 177.584 0.160 0.000 1.163 120 A CA 0.439 52.570 52.037 0.157 0.000 0.652 120 A CB -1.022 18.016 19.000 0.065 0.000 0.808 120 A HN 0.216 nan 8.150 nan 0.000 0.449 121 P HA -0.183 nan 4.420 nan 0.000 0.217 121 P C 1.272 178.650 177.300 0.130 0.000 1.158 121 P CA 1.588 64.762 63.100 0.124 0.000 0.887 121 P CB -0.241 31.541 31.700 0.138 0.000 0.792 122 C N -1.193 118.196 119.300 0.149 0.000 2.522 122 C HA 0.100 4.559 4.460 -0.001 0.000 0.271 122 C C 1.513 176.547 174.990 0.073 0.000 1.425 122 C CA 0.102 59.193 59.018 0.123 0.000 1.751 122 C CB -1.864 25.938 27.740 0.104 0.000 1.775 122 C HN 0.291 nan 8.230 nan 0.000 0.557 123 S N 0.999 116.753 115.700 0.091 0.000 2.617 123 S HA 0.564 5.033 4.470 -0.001 0.000 0.269 123 S C 0.086 174.706 174.600 0.032 0.000 1.292 123 S CA 0.038 58.266 58.200 0.046 0.000 1.010 123 S CB 1.135 64.437 63.200 0.169 0.000 0.944 123 S HN 0.430 nan 8.310 nan 0.000 0.536 124 A N 1.863 124.681 122.820 -0.003 0.000 3.202 124 A HA 0.589 4.908 4.320 -0.001 0.000 0.258 124 A C -0.411 177.168 177.584 -0.008 0.000 1.572 124 A CA -0.489 51.545 52.037 -0.006 0.000 1.241 124 A CB -1.193 17.799 19.000 -0.014 0.000 1.127 124 A HN 0.920 nan 8.150 nan 0.000 0.648 125 L N -0.648 120.571 121.223 -0.007 0.000 2.505 125 L HA 0.686 5.025 4.340 -0.001 0.000 0.259 125 L C -0.888 175.963 176.870 -0.031 0.000 0.952 125 L CA 0.155 54.960 54.840 -0.058 0.000 0.840 125 L CB 2.364 44.415 42.059 -0.013 0.000 1.358 125 L HN 0.023 nan 8.230 nan 0.000 0.409 126 S N 2.331 117.989 115.700 -0.070 0.000 2.532 126 S HA 0.727 5.196 4.470 -0.001 0.000 0.299 126 S C -1.141 173.435 174.600 -0.041 0.000 1.105 126 S CA -0.542 57.642 58.200 -0.026 0.000 1.018 126 S CB 1.960 65.144 63.200 -0.025 0.000 1.021 126 S HN 0.423 nan 8.310 nan 0.000 0.483 127 V N 4.750 124.656 119.914 -0.013 0.000 2.383 127 V HA 0.436 4.555 4.120 -0.001 0.000 0.275 127 V C -0.197 175.766 176.094 -0.217 0.000 1.036 127 V CA -0.349 61.861 62.300 -0.150 0.000 0.889 127 V CB 0.618 32.388 31.823 -0.087 0.000 0.985 127 V HN 0.746 nan 8.190 nan 0.000 0.459 128 I N 5.312 125.634 120.570 -0.414 0.000 2.412 128 I HA 0.510 4.680 4.170 -0.001 0.000 0.296 128 I C -0.752 175.021 176.117 -0.573 0.000 0.987 128 I CA -0.490 60.627 61.300 -0.305 0.000 1.180 128 I CB 1.510 39.381 38.000 -0.214 0.000 1.340 128 I HN 0.478 nan 8.210 nan 0.000 0.455 129 Y N 2.096 122.302 120.300 -0.157 0.000 2.630 129 Y HA 0.424 4.973 4.550 -0.002 0.000 0.337 129 Y C 0.837 176.670 175.900 -0.112 0.000 1.051 129 Y CA -0.871 57.142 58.100 -0.145 0.000 1.121 129 Y CB 1.502 39.930 38.460 -0.053 0.000 1.299 129 Y HN 0.559 nan 8.280 nan 0.000 0.498 130 T N -2.202 112.399 114.554 0.079 0.000 2.788 130 T HA 0.175 4.524 4.350 -0.001 0.000 0.287 130 T C -2.110 172.620 174.700 0.049 0.000 1.007 130 T CA -1.569 60.550 62.100 0.031 0.000 1.005 130 T CB 0.926 69.805 68.868 0.019 0.000 1.012 130 T HN 0.337 nan 8.240 nan 0.000 0.530 131 P HA -0.007 nan 4.420 nan 0.000 0.221 131 P C 1.005 178.298 177.300 -0.011 0.000 1.145 131 P CA 0.674 63.772 63.100 -0.002 0.000 0.795 131 P CB -0.014 31.680 31.700 -0.010 0.000 0.775 132 N N -1.388 117.314 118.700 0.004 0.000 2.398 132 N HA 0.058 4.798 4.740 -0.001 0.000 0.188 132 N C 1.303 176.812 175.510 -0.003 0.000 1.122 132 N CA 1.111 54.160 53.050 -0.001 0.000 0.866 132 N CB -0.179 38.316 38.487 0.012 0.000 0.970 132 N HN 0.114 nan 8.380 nan 0.000 0.462 133 G N 0.793 109.598 108.800 0.009 0.000 2.141 133 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.242 133 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.242 133 G C -0.231 174.745 174.900 0.127 0.000 0.982 133 G CA -0.235 44.848 45.100 -0.029 0.000 0.662 133 G HN 0.380 nan 8.290 nan 0.000 0.527 134 E N -0.527 119.778 120.200 0.175 0.000 2.266 134 E HA 0.490 4.840 4.350 -0.001 0.000 0.277 134 E C 0.082 176.844 176.600 0.269 0.000 1.018 134 E CA -1.062 55.461 56.400 0.205 0.000 0.840 134 E CB 1.114 30.881 29.700 0.111 0.000 1.082 134 E HN 0.239 nan 8.360 nan 0.000 0.395 135 F N 3.054 123.056 119.950 0.088 0.000 2.608 135 F HA -0.062 4.464 4.527 -0.001 0.000 0.380 135 F C 1.074 176.763 175.800 -0.185 0.000 1.083 135 F CA 1.015 58.886 58.000 -0.214 0.000 1.266 135 F CB 0.555 39.419 39.000 -0.225 0.000 1.076 135 F HN 0.395 nan 8.300 nan 0.000 0.574 136 K N 4.931 124.599 120.400 -1.220 0.000 2.309 136 K HA 0.259 4.578 4.320 -0.001 0.000 0.210 136 K C -0.294 175.579 176.600 -1.212 0.000 1.114 136 K CA 0.113 55.877 56.287 -0.872 0.000 0.912 136 K CB 0.411 32.631 32.500 -0.467 0.000 1.198 136 K HN 0.825 nan 8.250 nan 0.000 0.471 137 R N -1.128 118.491 120.500 -1.469 0.000 2.728 137 R HA 0.169 4.508 4.340 -0.001 0.000 0.274 137 R C -1.808 174.107 176.300 -0.643 0.000 1.032 137 R CA -0.871 54.717 56.100 -0.853 0.000 0.866 137 R CB 0.179 30.286 30.300 -0.322 0.000 1.263 137 R HN -0.147 nan 8.270 nan 0.000 0.475 138 Y N 0.755 121.008 120.300 -0.078 0.000 2.323 138 Y HA 0.453 5.002 4.550 -0.002 0.000 0.331 138 Y C -0.048 175.650 175.900 -0.337 0.000 1.092 138 Y CA -0.810 57.148 58.100 -0.235 0.000 1.150 138 Y CB 1.615 39.833 38.460 -0.403 0.000 1.200 138 Y HN 0.444 nan 8.280 nan 0.000 0.472 139 L N 5.187 126.273 121.223 -0.227 0.000 2.295 139 L HA 0.525 4.864 4.340 -0.001 0.000 0.281 139 L C -1.622 175.052 176.870 -0.326 0.000 1.018 139 L CA -0.704 54.028 54.840 -0.180 0.000 0.841 139 L CB -0.466 41.528 42.059 -0.109 0.000 1.218 139 L HN 0.334 nan 8.230 nan 0.000 0.424 140 F N 5.655 125.587 119.950 -0.030 0.000 2.445 140 F HA 0.399 4.925 4.527 -0.002 0.000 0.359 140 F C 0.250 175.929 175.800 -0.201 0.000 1.101 140 F CA -0.226 57.729 58.000 -0.075 0.000 1.177 140 F CB 0.529 39.499 39.000 -0.049 0.000 1.110 140 F HN 0.281 nan 8.300 nan 0.000 0.522 141 L N 5.905 127.071 121.223 -0.096 0.000 2.379 141 L HA 0.346 4.686 4.340 -0.001 0.000 0.269 141 L C -1.128 175.674 176.870 -0.114 0.000 1.084 141 L CA -1.684 53.003 54.840 -0.254 0.000 0.802 141 L CB 1.123 43.063 42.059 -0.199 0.000 1.175 141 L HN 0.422 nan 8.230 nan 0.000 0.448 142 P HA 0.007 nan 4.420 nan 0.000 0.231 142 P C -0.154 177.159 177.300 0.022 0.000 1.168 142 P CA 0.867 63.968 63.100 0.003 0.000 0.779 142 P CB 0.510 32.254 31.700 0.074 0.000 0.844 143 R N -0.095 120.417 120.500 0.020 0.000 2.698 143 R HA 0.372 4.712 4.340 -0.001 0.000 0.275 143 R C -0.420 175.897 176.300 0.027 0.000 1.001 143 R CA -0.832 55.291 56.100 0.037 0.000 0.896 143 R CB 0.797 31.134 30.300 0.062 0.000 1.218 143 R HN -0.081 nan 8.270 nan 0.000 0.462 144 N N 1.457 120.179 118.700 0.036 0.000 2.408 144 N HA 0.316 5.055 4.740 -0.001 0.000 0.260 144 N C -2.459 173.084 175.510 0.056 0.000 1.242 144 N CA -1.179 51.895 53.050 0.039 0.000 0.959 144 N CB 0.076 38.593 38.487 0.049 0.000 1.201 144 N HN 0.161 nan 8.380 nan 0.000 0.511 145 P HA 0.033 nan 4.420 nan 0.000 0.266 145 P C -0.400 176.946 177.300 0.076 0.000 1.195 145 P CA 0.234 63.367 63.100 0.055 0.000 0.768 145 P CB 0.480 32.218 31.700 0.063 0.000 0.838 146 D N 0.371 120.802 120.400 0.052 0.000 2.144 146 D HA -0.027 4.612 4.640 -0.001 0.000 0.200 146 D C 0.139 176.541 176.300 0.170 0.000 0.978 146 D CA 1.329 55.400 54.000 0.117 0.000 0.833 146 D CB 0.088 40.935 40.800 0.079 0.000 0.961 146 D HN 0.074 nan 8.370 nan 0.000 0.470 147 V N 0.402 120.391 119.914 0.125 0.000 2.808 147 V HA 0.367 4.486 4.120 -0.001 0.000 0.308 147 V C -0.762 175.387 176.094 0.093 0.000 1.099 147 V CA -0.969 61.413 62.300 0.137 0.000 0.920 147 V CB 2.747 34.677 31.823 0.178 0.000 1.014 147 V HN -0.271 nan 8.190 nan 0.000 0.425 148 V N 5.357 125.324 119.914 0.087 0.000 2.444 148 V HA 0.552 4.672 4.120 -0.001 0.000 0.294 148 V C -0.558 175.473 176.094 -0.104 0.000 1.022 148 V CA -0.462 61.871 62.300 0.056 0.000 0.850 148 V CB 1.756 33.698 31.823 0.199 0.000 0.992 148 V HN 0.720 nan 8.190 nan 0.000 0.426 149 L N 6.307 127.478 121.223 -0.087 0.000 2.343 149 L HA 0.727 5.066 4.340 -0.001 0.000 0.278 149 L C -1.128 175.672 176.870 -0.116 0.000 0.996 149 L CA -0.354 54.410 54.840 -0.127 0.000 0.831 149 L CB 1.606 43.647 42.059 -0.031 0.000 1.232 149 L HN 0.470 nan 8.230 nan 0.000 0.413 150 V N 3.789 123.593 119.914 -0.183 0.000 2.350 150 V HA 0.301 4.420 4.120 -0.001 0.000 0.285 150 V C -0.486 175.570 176.094 -0.063 0.000 1.014 150 V CA -0.632 61.611 62.300 -0.096 0.000 0.831 150 V CB 1.406 33.184 31.823 -0.075 0.000 1.000 150 V HN 0.627 nan 8.190 nan 0.000 0.433 151 D N 3.800 124.179 120.400 -0.034 0.000 2.380 151 D HA 0.114 4.753 4.640 -0.001 0.000 0.230 151 D C 1.473 177.770 176.300 -0.004 0.000 1.154 151 D CA 0.064 54.052 54.000 -0.021 0.000 0.859 151 D CB 1.886 42.672 40.800 -0.024 0.000 1.045 151 D HN 0.697 nan 8.370 nan 0.000 0.495 152 T N 0.619 115.177 114.554 0.005 0.000 2.962 152 T HA -0.165 4.185 4.350 -0.001 0.000 0.270 152 T C 1.448 176.161 174.700 0.021 0.000 1.088 152 T CA 0.900 63.013 62.100 0.021 0.000 1.127 152 T CB 0.060 68.943 68.868 0.026 0.000 0.883 152 T HN 0.511 nan 8.240 nan 0.000 0.493 153 E N 0.853 121.060 120.200 0.013 0.000 2.107 153 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 153 E C 2.069 178.676 176.600 0.011 0.000 0.982 153 E CA 0.762 57.170 56.400 0.013 0.000 0.809 153 E CB -0.248 29.458 29.700 0.010 0.000 0.756 153 E HN 0.602 nan 8.360 nan 0.000 0.459 154 I N 0.422 120.992 120.570 -0.001 0.000 2.252 154 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 154 I C 2.311 178.434 176.117 0.010 0.000 1.102 154 I CA 0.622 61.918 61.300 -0.008 0.000 1.385 154 I CB -0.095 37.885 38.000 -0.034 0.000 1.064 154 I HN 0.072 nan 8.210 nan 0.000 0.414 155 V N 1.126 121.050 119.914 0.018 0.000 2.343 155 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 155 V C 2.674 178.799 176.094 0.052 0.000 1.051 155 V CA 1.982 64.304 62.300 0.036 0.000 1.036 155 V CB -0.970 30.882 31.823 0.049 0.000 0.654 155 V HN 0.505 nan 8.190 nan 0.000 0.451 156 A N -0.654 122.194 122.820 0.047 0.000 2.067 156 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 156 A C 2.219 179.836 177.584 0.055 0.000 1.158 156 A CA 1.557 53.626 52.037 0.053 0.000 0.661 156 A CB -0.365 18.661 19.000 0.044 0.000 0.801 156 A HN 0.555 nan 8.150 nan 0.000 0.452 157 K N -0.378 120.051 120.400 0.048 0.000 2.418 157 K HA 0.260 4.579 4.320 -0.001 0.000 0.195 157 K C 0.813 177.457 176.600 0.074 0.000 1.035 157 K CA 0.308 56.627 56.287 0.053 0.000 1.003 157 K CB -0.042 32.481 32.500 0.040 0.000 0.793 157 K HN 0.471 nan 8.250 nan 0.000 0.494 158 A N 2.402 125.266 122.820 0.074 0.000 2.304 158 A HA 0.317 4.636 4.320 -0.001 0.000 0.271 158 A C -2.387 175.291 177.584 0.156 0.000 1.091 158 A CA -1.357 50.733 52.037 0.088 0.000 0.812 158 A CB -0.048 18.964 19.000 0.019 0.000 1.056 158 A HN -0.074 nan 8.150 nan 0.000 0.489 159 P HA 0.144 nan 4.420 nan 0.000 0.266 159 P C 0.696 178.123 177.300 0.213 0.000 1.195 159 P CA 0.744 63.983 63.100 0.231 0.000 0.768 159 P CB 0.717 32.586 31.700 0.282 0.000 0.838 160 A N 4.141 127.026 122.820 0.108 0.000 1.978 160 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 160 A C 2.206 179.814 177.584 0.040 0.000 1.170 160 A CA 1.492 53.576 52.037 0.078 0.000 0.636 160 A CB -0.921 18.105 19.000 0.043 0.000 0.810 160 A HN 0.564 nan 8.150 nan 0.000 0.448 161 R N -1.398 119.079 120.500 -0.039 0.000 2.117 161 R HA -0.201 4.138 4.340 -0.001 0.000 0.243 161 R C 1.631 177.801 176.300 -0.217 0.000 1.143 161 R CA 2.104 58.097 56.100 -0.179 0.000 0.968 161 R CB -0.405 29.686 30.300 -0.348 0.000 0.863 161 R HN 0.505 nan 8.270 nan 0.000 0.444 162 F N 0.143 120.111 119.950 0.030 0.000 2.206 162 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 162 F C 2.104 177.938 175.800 0.056 0.000 1.090 162 F CA 0.693 58.718 58.000 0.040 0.000 1.323 162 F CB -0.446 38.572 39.000 0.030 0.000 1.028 162 F HN 0.071 nan 8.300 nan 0.000 0.492 163 L N -0.305 121.046 121.223 0.213 0.000 2.056 163 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 163 L C 2.214 179.159 176.870 0.124 0.000 1.078 163 L CA 1.357 56.292 54.840 0.159 0.000 0.749 163 L CB -0.643 41.495 42.059 0.131 0.000 0.901 163 L HN -0.051 nan 8.230 nan 0.000 0.433 164 V N -0.002 119.959 119.914 0.078 0.000 2.343 164 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 164 V C 2.767 178.898 176.094 0.061 0.000 1.051 164 V CA 1.627 63.955 62.300 0.048 0.000 1.036 164 V CB -1.360 30.458 31.823 -0.008 0.000 0.654 164 V HN 0.598 nan 8.190 nan 0.000 0.451 165 A N 0.550 123.401 122.820 0.052 0.000 1.933 165 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 165 A C 2.425 180.079 177.584 0.117 0.000 1.175 165 A CA 1.837 53.914 52.037 0.067 0.000 0.628 165 A CB -1.172 17.863 19.000 0.058 0.000 0.814 165 A HN 0.529 nan 8.150 nan 0.000 0.444 166 G N -0.619 108.272 108.800 0.151 0.000 2.422 166 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 166 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 166 G C 1.606 176.607 174.900 0.168 0.000 1.146 166 G CA 1.163 46.363 45.100 0.167 0.000 0.769 166 G HN 0.476 nan 8.290 nan 0.000 0.547 167 M N 0.771 120.478 119.600 0.178 0.000 2.229 167 M HA 0.021 4.501 4.480 -0.001 0.000 0.264 167 M C 2.813 179.265 176.300 0.255 0.000 1.063 167 M CA 1.232 56.676 55.300 0.241 0.000 1.114 167 M CB -0.326 32.459 32.600 0.307 0.000 1.387 167 M HN 0.302 nan 8.290 nan 0.000 0.420 168 G N 0.029 108.935 108.800 0.176 0.000 2.402 168 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 168 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 168 G C 1.113 176.071 174.900 0.095 0.000 1.162 168 G CA 1.099 46.277 45.100 0.131 0.000 0.777 168 G HN 0.353 nan 8.290 nan 0.000 0.539 169 D N 0.835 121.283 120.400 0.080 0.000 2.117 169 D HA 0.016 4.655 4.640 -0.001 0.000 0.197 169 D C 2.708 179.112 176.300 0.174 0.000 0.987 169 D CA 1.279 55.332 54.000 0.088 0.000 0.829 169 D CB -0.324 40.572 40.800 0.161 0.000 0.961 169 D HN 0.230 nan 8.370 nan 0.000 0.460 170 A N -0.014 122.917 122.820 0.184 0.000 1.968 170 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 170 A C 2.118 179.839 177.584 0.228 0.000 1.169 170 A CA 0.921 53.077 52.037 0.197 0.000 0.638 170 A CB -0.687 18.418 19.000 0.174 0.000 0.812 170 A HN 0.355 nan 8.150 nan 0.000 0.446 171 L N -0.121 121.254 121.223 0.253 0.000 2.079 171 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 171 L C 2.521 179.629 176.870 0.396 0.000 1.081 171 L CA 2.120 57.159 54.840 0.332 0.000 0.752 171 L CB -0.575 41.700 42.059 0.359 0.000 0.896 171 L HN 0.322 nan 8.230 nan 0.000 0.433 172 A N -1.883 121.119 122.820 0.304 0.000 2.067 172 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 172 A C 2.185 179.938 177.584 0.282 0.000 1.158 172 A CA 1.761 53.986 52.037 0.312 0.000 0.661 172 A CB -1.004 18.145 19.000 0.248 0.000 0.801 172 A HN 0.513 nan 8.150 nan 0.000 0.452 173 T N -1.078 113.626 114.554 0.251 0.000 2.652 173 T HA -0.226 4.124 4.350 -0.001 0.000 0.267 173 T C 1.609 176.408 174.700 0.166 0.000 1.039 173 T CA 1.358 63.587 62.100 0.214 0.000 1.153 173 T CB -0.392 68.612 68.868 0.226 0.000 0.863 173 T HN 0.765 nan 8.240 nan 0.000 0.428 174 W N 0.840 122.068 121.300 -0.120 0.000 2.358 174 W HA -0.160 4.499 4.660 -0.002 0.000 0.303 174 W C 1.628 177.895 176.519 -0.421 0.000 1.208 174 W CA 0.718 57.864 57.345 -0.332 0.000 1.274 174 W CB -0.350 28.745 29.460 -0.608 0.000 1.138 174 W HN 0.229 nan 8.180 nan 0.000 0.515 175 F N 1.479 121.247 119.950 -0.303 0.000 2.134 175 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 175 F C 2.421 178.014 175.800 -0.344 0.000 1.097 175 F CA 1.932 59.669 58.000 -0.439 0.000 1.264 175 F CB -1.078 37.786 39.000 -0.226 0.000 1.001 175 F HN -0.070 nan 8.300 nan 0.000 0.479 176 E N -0.083 120.101 120.200 -0.026 0.000 2.107 176 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 176 E C 2.418 178.963 176.600 -0.092 0.000 0.982 176 E CA 0.850 57.237 56.400 -0.021 0.000 0.809 176 E CB -0.309 29.437 29.700 0.076 0.000 0.756 176 E HN 0.343 nan 8.360 nan 0.000 0.459 177 A N 1.526 124.287 122.820 -0.098 0.000 1.930 177 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 177 A C 2.052 179.465 177.584 -0.284 0.000 1.175 177 A CA 1.413 53.432 52.037 -0.031 0.000 0.627 177 A CB -0.377 18.715 19.000 0.153 0.000 0.815 177 A HN 0.228 nan 8.150 nan 0.000 0.443 178 E N -0.050 119.734 120.200 -0.693 0.000 2.077 178 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 178 E C 2.083 178.358 176.600 -0.542 0.000 0.989 178 E CA 1.304 57.153 56.400 -0.919 0.000 0.800 178 E CB -0.081 28.725 29.700 -1.490 0.000 0.746 178 E HN 0.542 nan 8.360 nan 0.000 0.452 179 S N -0.107 115.368 115.700 -0.375 0.000 2.368 179 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 179 S C 2.086 176.565 174.600 -0.202 0.000 1.030 179 S CA 1.132 59.194 58.200 -0.229 0.000 0.999 179 S CB -0.336 62.782 63.200 -0.136 0.000 0.844 179 S HN 0.465 nan 8.310 nan 0.000 0.459 180 C N 1.527 120.723 119.300 -0.173 0.000 2.425 180 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 180 C C 2.668 177.515 174.990 -0.238 0.000 1.280 180 C CA 0.706 59.657 59.018 -0.112 0.000 1.744 180 C CB -0.952 26.790 27.740 0.003 0.000 1.989 180 C HN 0.622 nan 8.230 nan 0.000 0.491 181 K N 0.617 120.718 120.400 -0.499 0.000 2.026 181 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 181 K C 2.081 178.248 176.600 -0.722 0.000 1.048 181 K CA 1.566 57.308 56.287 -0.908 0.000 0.929 181 K CB -0.220 31.419 32.500 -1.434 0.000 0.713 181 K HN 0.560 nan 8.250 nan 0.000 0.439 182 Q N -0.005 119.517 119.800 -0.464 0.000 2.167 182 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 182 Q C 1.826 177.760 176.000 -0.111 0.000 0.970 182 Q CA 1.351 56.992 55.803 -0.271 0.000 0.855 182 Q CB 0.044 28.673 28.738 -0.182 0.000 0.911 182 Q HN 0.085 nan 8.270 nan 0.000 0.438 183 K N -0.363 119.975 120.400 -0.103 0.000 2.365 183 K HA -0.090 4.229 4.320 -0.001 0.000 0.197 183 K C -0.639 176.071 176.600 0.183 0.000 1.042 183 K CA 0.275 56.590 56.287 0.048 0.000 0.987 183 K CB 0.074 32.578 32.500 0.007 0.000 0.779 183 K HN 0.118 nan 8.250 nan 0.000 0.484 184 Y N -1.602 118.676 120.300 -0.035 0.000 3.389 184 Y HA -0.279 4.270 4.550 -0.002 0.000 0.213 184 Y C -0.023 175.881 175.900 0.007 0.000 1.272 184 Y CA 0.280 58.375 58.100 -0.007 0.000 1.444 184 Y CB -2.444 36.009 38.460 -0.011 0.000 1.445 184 Y HN 0.167 nan 8.280 nan 0.000 0.583 185 A N 1.157 124.011 122.820 0.057 0.000 2.302 185 A HA 0.695 5.014 4.320 -0.001 0.000 0.285 185 A C -1.727 175.882 177.584 0.040 0.000 1.105 185 A CA -1.238 50.828 52.037 0.049 0.000 0.816 185 A CB 0.437 19.452 19.000 0.025 0.000 1.067 185 A HN 0.146 nan 8.150 nan 0.000 0.489 186 P HA 0.176 nan 4.420 nan 0.000 0.274 186 P C -0.828 176.462 177.300 -0.018 0.000 1.237 186 P CA -0.292 62.808 63.100 -0.000 0.000 0.793 186 P CB 0.856 32.549 31.700 -0.013 0.000 0.977 187 N N 1.457 120.128 118.700 -0.048 0.000 2.593 187 N HA 0.164 4.903 4.740 -0.001 0.000 0.304 187 N C 1.244 176.703 175.510 -0.085 0.000 1.296 187 N CA -0.543 52.463 53.050 -0.073 0.000 0.950 187 N CB -0.488 37.922 38.487 -0.129 0.000 1.127 187 N HN 0.151 nan 8.380 nan 0.000 0.587 188 M N -0.483 119.056 119.600 -0.102 0.000 2.539 188 M HA -0.059 4.420 4.480 -0.001 0.000 0.261 188 M C 1.197 177.437 176.300 -0.101 0.000 1.069 188 M CA 1.223 56.477 55.300 -0.078 0.000 1.081 188 M CB -1.579 30.989 32.600 -0.053 0.000 1.412 188 M HN 0.857 nan 8.290 nan 0.000 0.482 189 T N -3.924 110.562 114.554 -0.113 0.000 3.044 189 T HA 0.361 4.710 4.350 -0.001 0.000 0.250 189 T C 1.520 176.163 174.700 -0.095 0.000 1.081 189 T CA 0.932 62.970 62.100 -0.103 0.000 1.040 189 T CB 0.305 69.112 68.868 -0.102 0.000 0.962 189 T HN 0.523 nan 8.240 nan 0.000 0.506 190 G N 1.176 109.920 108.800 -0.092 0.000 2.217 190 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.246 190 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.246 190 G C 0.214 175.085 174.900 -0.048 0.000 0.990 190 G CA -0.023 45.033 45.100 -0.073 0.000 0.627 190 G HN 0.701 nan 8.290 nan 0.000 0.522 191 R N -0.573 119.895 120.500 -0.052 0.000 2.843 191 R HA 0.854 5.193 4.340 -0.001 0.000 0.232 191 R C 0.787 177.064 176.300 -0.037 0.000 1.305 191 R CA -0.752 55.326 56.100 -0.037 0.000 1.096 191 R CB 0.339 30.614 30.300 -0.042 0.000 1.455 191 R HN 0.186 nan 8.270 nan 0.000 0.520 192 L N 0.184 121.395 121.223 -0.020 0.000 2.439 192 L HA 0.411 4.750 4.340 -0.001 0.000 0.261 192 L C 1.051 177.878 176.870 -0.071 0.000 1.153 192 L CA -0.462 54.377 54.840 -0.002 0.000 0.808 192 L CB 0.788 42.878 42.059 0.052 0.000 1.126 192 L HN 0.686 nan 8.230 nan 0.000 0.460 193 G N 0.465 109.204 108.800 -0.103 0.000 2.569 193 G HA2 0.349 4.309 3.960 -0.001 0.000 0.249 193 G HA3 0.349 4.309 3.960 -0.001 0.000 0.249 193 G C -0.056 174.605 174.900 -0.399 0.000 1.216 193 G CA -0.350 44.503 45.100 -0.411 0.000 0.845 193 G HN 0.677 nan 8.290 nan 0.000 0.568 194 S N 1.435 116.868 115.700 -0.445 0.000 2.693 194 S HA 0.265 4.734 4.470 -0.001 0.000 0.276 194 S C 1.610 176.080 174.600 -0.217 0.000 1.192 194 S CA -0.278 57.787 58.200 -0.225 0.000 0.994 194 S CB 1.492 64.606 63.200 -0.143 0.000 1.012 194 S HN 0.708 nan 8.310 nan 0.000 0.550 195 M N 0.841 120.443 119.600 0.003 0.000 2.149 195 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 195 M C 1.627 177.951 176.300 0.041 0.000 1.064 195 M CA 2.055 57.419 55.300 0.105 0.000 1.102 195 M CB -1.112 31.540 32.600 0.087 0.000 1.369 195 M HN 0.841 nan 8.290 nan 0.000 0.408 196 T N 1.164 115.711 114.554 -0.013 0.000 2.708 196 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 196 T C 1.866 176.537 174.700 -0.048 0.000 1.037 196 T CA 1.649 63.748 62.100 -0.002 0.000 1.146 196 T CB -0.520 68.373 68.868 0.042 0.000 0.865 196 T HN 0.636 nan 8.240 nan 0.000 0.435 197 A N 0.628 123.337 122.820 -0.185 0.000 1.902 197 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 197 A C 2.043 179.541 177.584 -0.144 0.000 1.181 197 A CA 1.447 53.328 52.037 -0.259 0.000 0.623 197 A CB -0.982 17.733 19.000 -0.477 0.000 0.818 197 A HN 0.560 nan 8.150 nan 0.000 0.443 198 Y N -0.202 120.119 120.300 0.036 0.000 2.293 198 Y HA 0.051 4.601 4.550 -0.001 0.000 0.291 198 Y C 2.837 178.822 175.900 0.142 0.000 1.137 198 Y CA 0.268 58.448 58.100 0.133 0.000 1.202 198 Y CB -0.857 37.679 38.460 0.127 0.000 0.990 198 Y HN 0.314 nan 8.280 nan 0.000 0.537 199 A N -0.013 122.911 122.820 0.173 0.000 1.929 199 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 199 A C 2.215 179.795 177.584 -0.007 0.000 1.176 199 A CA 1.163 53.224 52.037 0.039 0.000 0.628 199 A CB -0.981 18.032 19.000 0.021 0.000 0.816 199 A HN 0.452 nan 8.150 nan 0.000 0.444 200 L N -0.843 120.392 121.223 0.021 0.000 2.141 200 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 200 L C 3.050 179.940 176.870 0.034 0.000 1.094 200 L CA 0.908 55.753 54.840 0.009 0.000 0.763 200 L CB -0.521 41.542 42.059 0.007 0.000 0.908 200 L HN 0.443 nan 8.230 nan 0.000 0.437 201 A N 0.322 123.209 122.820 0.111 0.000 1.898 201 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 201 A C 2.352 180.020 177.584 0.141 0.000 1.181 201 A CA 1.742 53.907 52.037 0.213 0.000 0.620 201 A CB -0.424 18.810 19.000 0.390 0.000 0.819 201 A HN 0.290 nan 8.150 nan 0.000 0.442 202 R N -0.369 120.047 120.500 -0.141 0.000 2.075 202 R HA -0.063 4.277 4.340 -0.001 0.000 0.232 202 R C 1.843 177.934 176.300 -0.348 0.000 1.126 202 R CA 1.621 57.258 56.100 -0.773 0.000 0.963 202 R CB -0.916 28.649 30.300 -1.224 0.000 0.858 202 R HN 0.405 nan 8.270 nan 0.000 0.435 203 L N 0.210 121.322 121.223 -0.185 0.000 2.083 203 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 203 L C 2.312 179.149 176.870 -0.055 0.000 1.083 203 L CA 1.890 56.667 54.840 -0.106 0.000 0.752 203 L CB -1.116 40.904 42.059 -0.064 0.000 0.899 203 L HN 0.445 nan 8.230 nan 0.000 0.433 204 C N -1.050 118.244 119.300 -0.012 0.000 2.393 204 C HA -0.278 4.182 4.460 -0.001 0.000 0.276 204 C C 2.754 177.760 174.990 0.028 0.000 1.215 204 C CA 1.326 60.365 59.018 0.034 0.000 1.743 204 C CB -1.206 26.586 27.740 0.088 0.000 2.044 204 C HN 0.711 nan 8.230 nan 0.000 0.464 205 Y N 1.747 121.979 120.300 -0.113 0.000 2.128 205 Y HA -0.154 4.395 4.550 -0.002 0.000 0.284 205 Y C 2.369 178.152 175.900 -0.196 0.000 1.154 205 Y CA 2.457 60.459 58.100 -0.164 0.000 1.149 205 Y CB -0.740 37.587 38.460 -0.223 0.000 0.976 205 Y HN 0.497 nan 8.280 nan 0.000 0.505 206 E N -1.072 118.991 120.200 -0.229 0.000 2.118 206 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 206 E C 2.037 178.523 176.600 -0.191 0.000 0.992 206 E CA 1.794 58.035 56.400 -0.265 0.000 0.804 206 E CB -0.217 29.393 29.700 -0.150 0.000 0.741 206 E HN 0.467 nan 8.360 nan 0.000 0.458 207 T N 1.417 115.921 114.554 -0.083 0.000 2.777 207 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 207 T C 1.965 176.691 174.700 0.043 0.000 1.040 207 T CA 0.655 62.797 62.100 0.070 0.000 1.141 207 T CB -0.134 68.777 68.868 0.070 0.000 0.868 207 T HN 0.077 nan 8.240 nan 0.000 0.444 208 L N 0.568 121.723 121.223 -0.114 0.000 2.012 208 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 208 L C 2.499 179.211 176.870 -0.264 0.000 1.073 208 L CA 1.284 56.020 54.840 -0.174 0.000 0.748 208 L CB -0.704 41.102 42.059 -0.421 0.000 0.891 208 L HN 0.251 nan 8.230 nan 0.000 0.431 209 L N -0.436 120.477 121.223 -0.518 0.000 2.083 209 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 209 L C 2.569 179.348 176.870 -0.153 0.000 1.083 209 L CA 1.487 56.106 54.840 -0.368 0.000 0.752 209 L CB -0.447 41.329 42.059 -0.472 0.000 0.899 209 L HN 0.342 nan 8.230 nan 0.000 0.433 210 E N -0.642 119.430 120.200 -0.212 0.000 2.170 210 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 210 E C 1.450 177.756 176.600 -0.490 0.000 0.981 210 E CA 1.000 57.177 56.400 -0.370 0.000 0.830 210 E CB 0.143 29.511 29.700 -0.552 0.000 0.775 210 E HN 0.496 nan 8.360 nan 0.000 0.470 211 Y N -1.430 118.882 120.300 0.020 0.000 2.453 211 Y HA 0.380 4.929 4.550 -0.001 0.000 0.247 211 Y C 1.852 177.803 175.900 0.084 0.000 1.124 211 Y CA 0.049 58.175 58.100 0.044 0.000 1.243 211 Y CB 0.494 38.972 38.460 0.029 0.000 1.213 211 Y HN 0.126 nan 8.280 nan 0.000 0.523 212 G N 0.359 109.308 108.800 0.249 0.000 2.491 212 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 212 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 212 G C 1.722 176.723 174.900 0.168 0.000 1.180 212 G CA 1.720 46.988 45.100 0.280 0.000 0.774 212 G HN 0.231 nan 8.290 nan 0.000 0.562 213 V N 0.926 120.914 119.914 0.123 0.000 2.343 213 V HA -0.107 4.012 4.120 -0.001 0.000 0.247 213 V C 2.938 179.073 176.094 0.069 0.000 1.051 213 V CA 1.494 63.829 62.300 0.059 0.000 1.036 213 V CB -0.364 31.479 31.823 0.032 0.000 0.654 213 V HN 0.359 nan 8.190 nan 0.000 0.451 214 L N 0.026 121.304 121.223 0.092 0.000 2.083 214 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 214 L C 2.709 179.643 176.870 0.107 0.000 1.083 214 L CA 1.552 56.452 54.840 0.101 0.000 0.752 214 L CB -0.818 41.325 42.059 0.140 0.000 0.899 214 L HN 0.358 nan 8.230 nan 0.000 0.433 215 A N 0.101 122.999 122.820 0.130 0.000 1.930 215 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 215 A C 2.414 180.049 177.584 0.086 0.000 1.175 215 A CA 1.804 53.907 52.037 0.111 0.000 0.627 215 A CB -0.399 18.678 19.000 0.129 0.000 0.815 215 A HN 0.326 nan 8.150 nan 0.000 0.443 216 K N -0.753 119.694 120.400 0.078 0.000 2.057 216 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 216 K C 2.157 178.784 176.600 0.046 0.000 1.049 216 K CA 1.096 57.416 56.287 0.055 0.000 0.931 216 K CB -0.113 32.406 32.500 0.033 0.000 0.714 216 K HN 0.220 nan 8.250 nan 0.000 0.440 217 R N 0.457 120.984 120.500 0.045 0.000 2.096 217 R HA -0.045 4.294 4.340 -0.001 0.000 0.235 217 R C 2.367 178.692 176.300 0.042 0.000 1.127 217 R CA 1.300 57.422 56.100 0.038 0.000 0.968 217 R CB -0.735 29.587 30.300 0.036 0.000 0.861 217 R HN 0.197 nan 8.270 nan 0.000 0.440 218 S N 0.589 116.320 115.700 0.051 0.000 2.355 218 S HA -0.070 4.400 4.470 -0.001 0.000 0.222 218 S C 2.150 176.779 174.600 0.048 0.000 1.031 218 S CA 1.228 59.458 58.200 0.049 0.000 0.993 218 S CB -0.185 63.048 63.200 0.055 0.000 0.859 218 S HN 0.050 nan 8.310 nan 0.000 0.453 219 V N 1.999 121.946 119.914 0.055 0.000 2.626 219 V HA -0.118 4.001 4.120 -0.001 0.000 0.252 219 V C 2.158 178.283 176.094 0.052 0.000 1.067 219 V CA 1.385 63.719 62.300 0.058 0.000 1.081 219 V CB -0.709 31.157 31.823 0.072 0.000 0.686 219 V HN 0.481 nan 8.190 nan 0.000 0.468 220 E N -0.033 120.194 120.200 0.044 0.000 2.265 220 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 220 E C 1.471 178.092 176.600 0.035 0.000 0.996 220 E CA 0.852 57.275 56.400 0.037 0.000 0.832 220 E CB 0.029 29.747 29.700 0.029 0.000 0.756 220 E HN 0.552 nan 8.360 nan 0.000 0.491 221 E N 0.252 120.473 120.200 0.035 0.000 2.499 221 E HA 0.062 4.411 4.350 -0.001 0.000 0.199 221 E C -0.449 176.171 176.600 0.033 0.000 1.016 221 E CA -0.094 56.325 56.400 0.031 0.000 0.933 221 E CB 0.438 30.155 29.700 0.028 0.000 1.050 221 E HN 0.132 nan 8.360 nan 0.000 0.462 222 K N 0.601 121.025 120.400 0.039 0.000 3.071 222 K HA -0.131 4.188 4.320 -0.001 0.000 0.262 222 K C -0.342 176.279 176.600 0.035 0.000 0.977 222 K CA 0.465 56.776 56.287 0.040 0.000 0.721 222 K CB -1.518 31.005 32.500 0.038 0.000 1.293 222 K HN -0.021 nan 8.250 nan 0.000 0.475 223 S N 0.013 115.734 115.700 0.036 0.000 2.536 223 S HA 0.544 5.013 4.470 -0.001 0.000 0.298 223 S C -0.153 174.467 174.600 0.034 0.000 1.083 223 S CA -0.923 57.296 58.200 0.032 0.000 0.995 223 S CB 2.553 65.771 63.200 0.030 0.000 1.058 223 S HN 0.104 nan 8.310 nan 0.000 0.488 224 V N 3.050 122.981 119.914 0.029 0.000 2.398 224 V HA 0.674 4.793 4.120 -0.001 0.000 0.286 224 V C 0.333 176.443 176.094 0.026 0.000 1.026 224 V CA -0.485 61.832 62.300 0.028 0.000 0.868 224 V CB 1.155 32.991 31.823 0.023 0.000 0.982 224 V HN 1.071 nan 8.190 nan 0.000 0.443 225 T N 2.392 116.963 114.554 0.027 0.000 2.901 225 T HA 0.515 4.864 4.350 -0.001 0.000 0.293 225 T C -2.337 172.369 174.700 0.010 0.000 1.084 225 T CA -2.081 60.034 62.100 0.025 0.000 1.008 225 T CB 2.275 71.166 68.868 0.039 0.000 1.170 225 T HN 0.263 nan 8.240 nan 0.000 0.509 226 P HA -0.019 nan 4.420 nan 0.000 0.216 226 P C 1.677 178.924 177.300 -0.088 0.000 1.150 226 P CA 1.518 64.593 63.100 -0.042 0.000 0.837 226 P CB -0.271 31.406 31.700 -0.038 0.000 0.786 227 A N -0.501 122.301 122.820 -0.032 0.000 1.908 227 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 227 A C 2.125 179.712 177.584 0.005 0.000 1.181 227 A CA 1.607 53.640 52.037 -0.007 0.000 0.627 227 A CB -1.664 17.458 19.000 0.203 0.000 0.818 227 A HN 0.176 nan 8.150 nan 0.000 0.445 228 L N -0.140 121.104 121.223 0.034 0.000 2.083 228 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 228 L C 2.193 179.079 176.870 0.026 0.000 1.083 228 L CA 2.215 57.083 54.840 0.046 0.000 0.752 228 L CB -0.614 41.475 42.059 0.051 0.000 0.899 228 L HN 0.379 nan 8.230 nan 0.000 0.433 229 E N 0.183 120.382 120.200 -0.002 0.000 2.085 229 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 229 E C 2.171 178.762 176.600 -0.016 0.000 0.994 229 E CA 1.431 57.832 56.400 0.000 0.000 0.801 229 E CB -0.208 29.483 29.700 -0.015 0.000 0.743 229 E HN 0.590 nan 8.360 nan 0.000 0.453 230 K N 0.268 120.610 120.400 -0.098 0.000 2.057 230 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 230 K C 2.181 178.763 176.600 -0.031 0.000 1.049 230 K CA 0.794 56.999 56.287 -0.136 0.000 0.931 230 K CB -0.025 32.231 32.500 -0.407 0.000 0.714 230 K HN 0.080 nan 8.250 nan 0.000 0.440 231 I N 0.835 121.417 120.570 0.020 0.000 2.353 231 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 231 I C 2.270 178.442 176.117 0.092 0.000 1.119 231 I CA 1.106 62.457 61.300 0.085 0.000 1.417 231 I CB -0.704 37.372 38.000 0.126 0.000 1.078 231 I HN -0.074 nan 8.210 nan 0.000 0.421 232 V N 0.811 120.778 119.914 0.088 0.000 2.407 232 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 232 V C 2.542 178.717 176.094 0.134 0.000 1.055 232 V CA 1.823 64.192 62.300 0.114 0.000 1.049 232 V CB -0.586 31.301 31.823 0.107 0.000 0.662 232 V HN 0.446 nan 8.190 nan 0.000 0.455 233 E N 0.122 120.389 120.200 0.112 0.000 2.106 233 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 233 E C 2.231 178.844 176.600 0.021 0.000 0.984 233 E CA 1.247 57.700 56.400 0.089 0.000 0.806 233 E CB -0.177 29.563 29.700 0.066 0.000 0.750 233 E HN 0.576 nan 8.360 nan 0.000 0.458 234 A N 1.151 123.995 122.820 0.040 0.000 1.898 234 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 234 A C 1.884 179.514 177.584 0.077 0.000 1.181 234 A CA 1.513 53.577 52.037 0.045 0.000 0.620 234 A CB -0.524 18.509 19.000 0.055 0.000 0.819 234 A HN 0.235 nan 8.150 nan 0.000 0.442 235 N N -0.601 118.161 118.700 0.104 0.000 2.381 235 N HA -0.049 4.690 4.740 -0.001 0.000 0.182 235 N C 1.351 176.940 175.510 0.133 0.000 1.025 235 N CA 1.768 54.896 53.050 0.130 0.000 0.888 235 N CB -0.176 38.397 38.487 0.143 0.000 0.965 235 N HN 0.584 nan 8.380 nan 0.000 0.438 236 T N -0.385 114.238 114.554 0.114 0.000 3.286 236 T HA 0.131 4.480 4.350 -0.001 0.000 0.237 236 T C 1.672 176.383 174.700 0.020 0.000 0.969 236 T CA -0.177 62.000 62.100 0.128 0.000 1.298 236 T CB -0.338 68.670 68.868 0.234 0.000 1.053 236 T HN -0.034 nan 8.240 nan 0.000 0.402 237 L N 1.339 122.447 121.223 -0.191 0.000 2.023 237 L HA 0.273 4.612 4.340 -0.001 0.000 0.205 237 L C 2.184 178.964 176.870 -0.150 0.000 1.073 237 L CA 1.572 56.187 54.840 -0.374 0.000 0.745 237 L CB -0.846 40.691 42.059 -0.869 0.000 0.900 237 L HN 0.218 nan 8.230 nan 0.000 0.435 238 L N -1.321 119.846 121.223 -0.093 0.000 2.017 238 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 238 L C 2.677 179.567 176.870 0.033 0.000 1.073 238 L CA 1.533 56.359 54.840 -0.024 0.000 0.745 238 L CB -0.857 41.200 42.059 -0.005 0.000 0.894 238 L HN 0.325 nan 8.230 nan 0.000 0.432 239 S N -0.087 115.661 115.700 0.080 0.000 2.383 239 S HA -0.100 4.369 4.470 -0.001 0.000 0.227 239 S C 1.984 176.723 174.600 0.231 0.000 1.026 239 S CA 1.197 59.494 58.200 0.160 0.000 0.981 239 S CB -0.349 62.958 63.200 0.178 0.000 0.818 239 S HN 0.524 nan 8.310 nan 0.000 0.472 240 G N 1.665 110.570 108.800 0.176 0.000 2.421 240 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.216 240 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.216 240 G C 1.382 176.207 174.900 -0.125 0.000 1.171 240 G CA 0.900 46.102 45.100 0.170 0.000 0.775 240 G HN 0.511 nan 8.290 nan 0.000 0.543 241 L N 0.748 121.901 121.223 -0.116 0.000 2.056 241 L HA 0.039 4.378 4.340 -0.001 0.000 0.207 241 L C 3.193 179.930 176.870 -0.220 0.000 1.078 241 L CA 0.972 55.683 54.840 -0.216 0.000 0.749 241 L CB -0.755 41.224 42.059 -0.134 0.000 0.901 241 L HN 0.329 nan 8.230 nan 0.000 0.433 242 G N 0.719 109.473 108.800 -0.077 0.000 2.418 242 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.217 242 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.217 242 G C 1.440 176.338 174.900 -0.004 0.000 1.158 242 G CA 0.992 46.086 45.100 -0.010 0.000 0.771 242 G HN 0.461 nan 8.290 nan 0.000 0.545 243 F N 1.102 121.032 119.950 -0.033 0.000 2.187 243 F HA 0.214 4.740 4.527 -0.002 0.000 0.295 243 F C 2.166 177.913 175.800 -0.089 0.000 1.091 243 F CA 1.471 59.434 58.000 -0.061 0.000 1.308 243 F CB -0.437 38.511 39.000 -0.087 0.000 1.030 243 F HN 0.280 nan 8.300 nan 0.000 0.487 244 E N 0.266 119.679 120.200 -1.311 0.000 2.072 244 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 244 E C 1.737 178.046 176.600 -0.485 0.000 0.982 244 E CA 1.376 57.150 56.400 -1.044 0.000 0.803 244 E CB -0.119 28.941 29.700 -1.066 0.000 0.755 244 E HN 0.448 nan 8.360 nan 0.000 0.453 245 S N -1.014 114.425 115.700 -0.434 0.000 2.511 245 S HA 0.161 4.630 4.470 -0.001 0.000 0.214 245 S C 1.270 175.671 174.600 -0.333 0.000 0.997 245 S CA 0.248 58.227 58.200 -0.367 0.000 0.908 245 S CB 1.120 64.055 63.200 -0.441 0.000 0.803 245 S HN 0.413 nan 8.310 nan 0.000 0.504 246 G N 0.941 109.590 108.800 -0.251 0.000 2.497 246 G HA2 0.518 4.477 3.960 -0.001 0.000 0.210 246 G HA3 0.518 4.477 3.960 -0.001 0.000 0.210 246 G C 0.563 175.479 174.900 0.026 0.000 1.177 246 G CA 0.387 45.402 45.100 -0.142 0.000 0.822 246 G HN 0.809 nan 8.290 nan 0.000 0.550 247 G N -1.332 107.473 108.800 0.008 0.000 2.375 247 G HA2 0.181 4.141 3.960 -0.001 0.000 0.663 247 G HA3 0.181 4.141 3.960 -0.001 0.000 0.663 247 G C -1.109 173.830 174.900 0.066 0.000 1.391 247 G CA -0.790 44.330 45.100 0.033 0.000 0.949 247 G HN 0.423 nan 8.290 nan 0.000 0.646 248 L N 0.418 121.675 121.223 0.057 0.000 2.352 248 L HA 0.878 5.218 4.340 -0.001 0.000 0.269 248 L C 1.020 177.909 176.870 0.033 0.000 1.034 248 L CA -0.029 54.836 54.840 0.041 0.000 0.806 248 L CB 1.525 43.587 42.059 0.005 0.000 1.244 248 L HN 1.332 nan 8.230 nan 0.000 0.447 249 A N 0.883 123.730 122.820 0.046 0.000 3.082 249 A HA 0.676 4.995 4.320 -0.001 0.000 0.167 249 A C 0.986 178.584 177.584 0.025 0.000 1.017 249 A CA 0.597 52.645 52.037 0.019 0.000 1.746 249 A CB -0.552 18.444 19.000 -0.007 0.000 2.374 249 A HN 0.627 nan 8.150 nan 0.000 0.935 250 A N -0.526 122.300 122.820 0.009 0.000 1.873 250 A HA 0.286 4.605 4.320 -0.001 0.000 0.215 250 A C 2.402 180.004 177.584 0.029 0.000 1.186 250 A CA 2.760 54.798 52.037 0.001 0.000 0.616 250 A CB -1.348 17.645 19.000 -0.012 0.000 0.823 250 A HN 1.785 nan 8.150 nan 0.000 0.442 251 A N -0.796 122.055 122.820 0.053 0.000 1.883 251 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 251 A C 2.005 179.595 177.584 0.011 0.000 1.186 251 A CA 2.141 54.196 52.037 0.030 0.000 0.624 251 A CB -0.922 18.106 19.000 0.046 0.000 0.822 251 A HN 0.658 nan 8.150 nan 0.000 0.444 252 H N -0.819 118.263 119.070 0.020 0.000 2.462 252 H HA 0.206 4.762 4.556 -0.001 0.000 0.292 252 H C 2.338 177.718 175.328 0.087 0.000 1.049 252 H CA 1.142 57.214 56.048 0.040 0.000 1.334 252 H CB -0.088 29.674 29.762 0.001 0.000 1.404 252 H HN 0.516 nan 8.280 nan 0.000 0.544 253 A N 0.378 123.277 122.820 0.131 0.000 1.930 253 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 253 A C 2.266 179.882 177.584 0.053 0.000 1.175 253 A CA 1.202 53.284 52.037 0.075 0.000 0.627 253 A CB -0.535 18.470 19.000 0.008 0.000 0.815 253 A HN 0.359 nan 8.150 nan 0.000 0.443 254 I N -1.031 119.559 120.570 0.034 0.000 2.252 254 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 254 I C 2.593 178.714 176.117 0.007 0.000 1.102 254 I CA 1.461 62.766 61.300 0.009 0.000 1.385 254 I CB -0.552 37.444 38.000 -0.006 0.000 1.064 254 I HN 0.566 nan 8.210 nan 0.000 0.414 255 H N 2.057 121.080 119.070 -0.079 0.000 2.319 255 H HA -0.207 4.348 4.556 -0.001 0.000 0.297 255 H C 1.790 177.110 175.328 -0.013 0.000 1.097 255 H CA 2.192 58.188 56.048 -0.088 0.000 1.285 255 H CB -0.160 29.484 29.762 -0.197 0.000 1.368 255 H HN 0.290 nan 8.280 nan 0.000 0.495 256 N N 0.365 119.136 118.700 0.118 0.000 2.166 256 N HA -0.098 4.641 4.740 -0.001 0.000 0.186 256 N C 2.259 177.743 175.510 -0.043 0.000 1.019 256 N CA 1.217 54.296 53.050 0.049 0.000 0.856 256 N CB -1.002 37.553 38.487 0.113 0.000 0.993 256 N HN 0.539 nan 8.380 nan 0.000 0.426 257 G N 0.934 109.720 108.800 -0.023 0.000 2.422 257 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.218 257 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.218 257 G C 1.577 176.451 174.900 -0.042 0.000 1.146 257 G CA 0.268 45.355 45.100 -0.020 0.000 0.769 257 G HN 0.255 nan 8.290 nan 0.000 0.547 258 L N 1.363 122.533 121.223 -0.088 0.000 2.265 258 L HA -0.066 4.273 4.340 -0.001 0.000 0.215 258 L C 3.187 180.021 176.870 -0.060 0.000 1.117 258 L CA 1.489 56.276 54.840 -0.089 0.000 0.782 258 L CB -0.590 41.392 42.059 -0.129 0.000 0.914 258 L HN 0.415 nan 8.230 nan 0.000 0.441 259 T N -3.027 111.479 114.554 -0.079 0.000 3.051 259 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 259 T C 1.645 176.443 174.700 0.164 0.000 1.127 259 T CA 0.927 63.066 62.100 0.065 0.000 1.107 259 T CB -0.587 68.278 68.868 -0.006 0.000 0.898 259 T HN 0.298 nan 8.240 nan 0.000 0.517 260 V N -0.940 119.011 119.914 0.062 0.000 3.141 260 V HA 0.363 4.482 4.120 -0.001 0.000 0.265 260 V C 0.845 176.947 176.094 0.013 0.000 1.126 260 V CA 0.300 62.634 62.300 0.057 0.000 1.141 260 V CB -0.951 30.890 31.823 0.029 0.000 0.743 260 V HN 0.488 nan 8.190 nan 0.000 0.492 261 L N 2.201 123.407 121.223 -0.029 0.000 2.262 261 L HA 0.388 4.727 4.340 -0.001 0.000 0.288 261 L C 1.643 178.360 176.870 -0.255 0.000 1.035 261 L CA -0.174 54.611 54.840 -0.093 0.000 0.820 261 L CB 1.463 43.486 42.059 -0.061 0.000 1.204 261 L HN 0.383 nan 8.230 nan 0.000 0.424 262 E N 1.462 121.449 120.200 -0.356 0.000 2.209 262 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 262 E C 0.804 177.145 176.600 -0.433 0.000 0.993 262 E CA 1.289 57.276 56.400 -0.689 0.000 0.819 262 E CB -0.004 29.494 29.700 -0.338 0.000 0.745 262 E HN 0.597 nan 8.360 nan 0.000 0.477 263 N N 0.811 119.401 118.700 -0.183 0.000 2.443 263 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 263 N C 1.660 177.211 175.510 0.069 0.000 1.037 263 N CA 1.773 54.798 53.050 -0.041 0.000 0.896 263 N CB -0.280 38.203 38.487 -0.007 0.000 0.959 263 N HN 0.568 nan 8.380 nan 0.000 0.442 264 T N -3.804 110.764 114.554 0.023 0.000 3.100 264 T HA 0.067 4.416 4.350 -0.001 0.000 0.253 264 T C 1.361 176.262 174.700 0.335 0.000 1.118 264 T CA 0.305 62.532 62.100 0.211 0.000 1.058 264 T CB -0.424 68.499 68.868 0.091 0.000 0.953 264 T HN 0.360 nan 8.240 nan 0.000 0.515 265 H N 2.070 121.205 119.070 0.109 0.000 2.456 265 H HA 0.003 4.558 4.556 -0.001 0.000 0.296 265 H C 2.186 177.527 175.328 0.021 0.000 1.079 265 H CA 1.163 57.250 56.048 0.066 0.000 1.322 265 H CB 0.101 29.886 29.762 0.038 0.000 1.388 265 H HN 0.556 nan 8.280 nan 0.000 0.538 266 K N 0.189 120.624 120.400 0.059 0.000 2.525 266 K HA -0.020 4.299 4.320 -0.001 0.000 0.192 266 K C -0.570 175.797 176.600 -0.389 0.000 1.029 266 K CA 0.313 56.487 56.287 -0.187 0.000 1.029 266 K CB 0.189 32.501 32.500 -0.312 0.000 0.814 266 K HN 0.202 nan 8.250 nan 0.000 0.503 267 Y N 1.572 121.898 120.300 0.043 0.000 2.352 267 Y HA 0.311 4.860 4.550 -0.002 0.000 0.326 267 Y C 0.525 176.455 175.900 0.050 0.000 1.166 267 Y CA -1.230 56.882 58.100 0.020 0.000 1.182 267 Y CB 1.020 39.485 38.460 0.009 0.000 1.216 267 Y HN -0.174 nan 8.280 nan 0.000 0.474 268 L N 2.153 123.470 121.223 0.157 0.000 2.452 268 L HA 0.054 4.393 4.340 -0.001 0.000 0.267 268 L C 1.659 178.660 176.870 0.219 0.000 1.188 268 L CA -0.195 54.738 54.840 0.154 0.000 0.821 268 L CB 0.384 42.489 42.059 0.078 0.000 1.102 268 L HN 0.813 nan 8.230 nan 0.000 0.470 269 H N 2.094 121.257 119.070 0.155 0.000 2.267 269 H HA -0.211 4.344 4.556 -0.001 0.000 0.291 269 H C 1.781 177.159 175.328 0.084 0.000 1.094 269 H CA 2.255 58.395 56.048 0.153 0.000 1.227 269 H CB -0.182 29.617 29.762 0.061 0.000 1.351 269 H HN 0.772 nan 8.280 nan 0.000 0.483 270 G N -0.483 108.309 108.800 -0.013 0.000 2.448 270 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 270 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 270 G C 1.582 176.446 174.900 -0.059 0.000 1.127 270 G CA 0.803 45.845 45.100 -0.097 0.000 0.766 270 G HN 0.575 nan 8.290 nan 0.000 0.552 271 E N 0.257 120.461 120.200 0.006 0.000 2.072 271 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 271 E C 2.472 179.052 176.600 -0.032 0.000 0.985 271 E CA 0.924 57.327 56.400 0.005 0.000 0.801 271 E CB -0.034 29.710 29.700 0.074 0.000 0.750 271 E HN 0.363 nan 8.360 nan 0.000 0.452 272 K N 0.311 120.713 120.400 0.003 0.000 2.155 272 K HA -0.040 4.279 4.320 -0.001 0.000 0.203 272 K C 2.111 178.683 176.600 -0.046 0.000 1.052 272 K CA 0.592 56.874 56.287 -0.008 0.000 0.948 272 K CB 0.105 32.642 32.500 0.062 0.000 0.728 272 K HN -0.044 nan 8.250 nan 0.000 0.448 273 V N 1.612 121.436 119.914 -0.150 0.000 2.407 273 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 273 V C 2.340 178.347 176.094 -0.145 0.000 1.055 273 V CA 2.041 64.171 62.300 -0.283 0.000 1.049 273 V CB -0.637 30.850 31.823 -0.560 0.000 0.662 273 V HN 0.352 nan 8.190 nan 0.000 0.455 274 A N 0.126 122.888 122.820 -0.095 0.000 1.908 274 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 274 A C 2.142 179.671 177.584 -0.091 0.000 1.181 274 A CA 1.893 53.895 52.037 -0.059 0.000 0.627 274 A CB -0.498 18.478 19.000 -0.041 0.000 0.818 274 A HN 0.407 nan 8.150 nan 0.000 0.445 275 I N -0.043 120.469 120.570 -0.097 0.000 2.286 275 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 275 I C 2.665 178.737 176.117 -0.075 0.000 1.115 275 I CA 1.480 62.723 61.300 -0.095 0.000 1.392 275 I CB -1.939 36.001 38.000 -0.100 0.000 1.065 275 I HN 0.364 nan 8.210 nan 0.000 0.418 276 G N 0.519 109.276 108.800 -0.072 0.000 2.422 276 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.218 276 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.218 276 G C 1.859 176.725 174.900 -0.056 0.000 1.146 276 G CA 0.918 45.985 45.100 -0.055 0.000 0.769 276 G HN 0.274 nan 8.290 nan 0.000 0.547 277 V N 1.071 120.941 119.914 -0.073 0.000 2.295 277 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 277 V C 2.938 178.940 176.094 -0.153 0.000 1.049 277 V CA 1.637 63.873 62.300 -0.106 0.000 1.024 277 V CB -0.512 31.265 31.823 -0.077 0.000 0.648 277 V HN 0.358 nan 8.190 nan 0.000 0.447 278 L N 0.210 121.355 121.223 -0.130 0.000 2.046 278 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 278 L C 2.752 179.697 176.870 0.124 0.000 1.077 278 L CA 1.689 56.482 54.840 -0.079 0.000 0.747 278 L CB -0.933 41.000 42.059 -0.210 0.000 0.896 278 L HN 0.358 nan 8.230 nan 0.000 0.432 279 A N 0.284 123.143 122.820 0.065 0.000 1.933 279 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 279 A C 2.551 180.197 177.584 0.104 0.000 1.175 279 A CA 1.994 54.088 52.037 0.095 0.000 0.628 279 A CB -0.733 18.277 19.000 0.018 0.000 0.814 279 A HN 0.528 nan 8.150 nan 0.000 0.444 280 S N 0.042 115.753 115.700 0.019 0.000 2.419 280 S HA -0.084 4.385 4.470 -0.001 0.000 0.233 280 S C 1.849 176.422 174.600 -0.045 0.000 1.016 280 S CA 1.340 59.532 58.200 -0.013 0.000 0.974 280 S CB -0.724 62.449 63.200 -0.045 0.000 0.786 280 S HN 0.476 nan 8.310 nan 0.000 0.492 281 L N -0.821 120.350 121.223 -0.088 0.000 2.056 281 L HA 0.013 4.352 4.340 -0.001 0.000 0.207 281 L C 2.438 179.201 176.870 -0.178 0.000 1.078 281 L CA 1.391 56.115 54.840 -0.192 0.000 0.749 281 L CB -0.690 41.214 42.059 -0.260 0.000 0.901 281 L HN 0.251 nan 8.230 nan 0.000 0.433 282 F N -0.291 119.618 119.950 -0.068 0.000 2.163 282 F HA -0.187 4.340 4.527 -0.002 0.000 0.297 282 F C 2.307 178.084 175.800 -0.037 0.000 1.094 282 F CA 1.079 59.043 58.000 -0.060 0.000 1.290 282 F CB -0.529 38.444 39.000 -0.046 0.000 1.017 282 F HN -0.063 nan 8.300 nan 0.000 0.483 283 L N 0.227 121.546 121.223 0.160 0.000 2.042 283 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 283 L C 2.228 179.124 176.870 0.043 0.000 1.076 283 L CA 2.372 57.270 54.840 0.096 0.000 0.749 283 L CB -1.078 41.022 42.059 0.068 0.000 0.893 283 L HN 0.295 nan 8.230 nan 0.000 0.432 284 T N -4.501 110.054 114.554 0.001 0.000 3.206 284 T HA 0.177 4.526 4.350 -0.001 0.000 0.253 284 T C 0.602 175.277 174.700 -0.043 0.000 1.042 284 T CA 0.277 62.364 62.100 -0.022 0.000 0.931 284 T CB -0.431 68.415 68.868 -0.035 0.000 1.029 284 T HN 0.411 nan 8.240 nan 0.000 0.564 285 D N 0.595 120.961 120.400 -0.056 0.000 2.716 285 D HA -0.123 4.516 4.640 -0.001 0.000 0.239 285 D C -0.446 175.791 176.300 -0.104 0.000 1.125 285 D CA 0.493 54.445 54.000 -0.079 0.000 0.681 285 D CB -1.364 39.410 40.800 -0.043 0.000 1.070 285 D HN 0.393 nan 8.370 nan 0.000 0.432 286 K N 1.153 121.461 120.400 -0.153 0.000 2.258 286 K HA 0.406 4.726 4.320 -0.001 0.000 0.264 286 K C -1.886 174.620 176.600 -0.157 0.000 1.007 286 K CA -1.047 55.159 56.287 -0.135 0.000 0.941 286 K CB 0.361 32.764 32.500 -0.161 0.000 0.966 286 K HN 0.154 nan 8.250 nan 0.000 0.480 287 P HA 0.102 nan 4.420 nan 0.000 0.274 287 P C 0.094 177.325 177.300 -0.116 0.000 1.246 287 P CA -0.292 62.756 63.100 -0.088 0.000 0.795 287 P CB 0.749 32.428 31.700 -0.035 0.000 1.006 288 R N 1.224 121.657 120.500 -0.112 0.000 2.096 288 R HA -0.212 4.128 4.340 -0.001 0.000 0.240 288 R C 1.722 177.991 176.300 -0.051 0.000 1.139 288 R CA 1.975 58.005 56.100 -0.116 0.000 0.952 288 R CB -0.254 30.002 30.300 -0.073 0.000 0.854 288 R HN 0.310 nan 8.270 nan 0.000 0.436 289 K N -0.257 120.138 120.400 -0.008 0.000 2.148 289 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 289 K C 1.877 178.520 176.600 0.070 0.000 1.050 289 K CA 1.527 57.837 56.287 0.037 0.000 0.942 289 K CB -0.136 32.389 32.500 0.042 0.000 0.724 289 K HN 0.132 nan 8.250 nan 0.000 0.446 290 M N 0.411 120.045 119.600 0.057 0.000 2.156 290 M HA 0.008 4.487 4.480 -0.001 0.000 0.264 290 M C 1.582 177.938 176.300 0.095 0.000 1.067 290 M CA 1.490 56.857 55.300 0.111 0.000 1.131 290 M CB -0.051 32.612 32.600 0.106 0.000 1.368 290 M HN 0.083 nan 8.290 nan 0.000 0.416 291 I N -0.018 120.541 120.570 -0.018 0.000 2.163 291 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 291 I C 2.087 178.335 176.117 0.218 0.000 1.085 291 I CA 1.648 62.943 61.300 -0.008 0.000 1.347 291 I CB -0.580 37.205 38.000 -0.358 0.000 1.044 291 I HN 0.389 nan 8.210 nan 0.000 0.408 292 E N 0.365 120.658 120.200 0.155 0.000 2.085 292 E HA -0.295 4.054 4.350 -0.001 0.000 0.194 292 E C 2.075 178.829 176.600 0.257 0.000 0.994 292 E CA 1.388 57.928 56.400 0.232 0.000 0.801 292 E CB -0.122 29.669 29.700 0.151 0.000 0.743 292 E HN 0.478 nan 8.360 nan 0.000 0.453 293 E N 0.508 120.843 120.200 0.226 0.000 2.077 293 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 293 E C 2.053 178.842 176.600 0.315 0.000 0.989 293 E CA 1.246 57.793 56.400 0.244 0.000 0.800 293 E CB 0.204 30.054 29.700 0.249 0.000 0.746 293 E HN 0.053 nan 8.360 nan 0.000 0.452 294 V N 0.126 120.245 119.914 0.342 0.000 2.379 294 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 294 V C 1.912 178.186 176.094 0.300 0.000 1.044 294 V CA 1.694 64.201 62.300 0.346 0.000 1.036 294 V CB -0.693 31.244 31.823 0.191 0.000 0.664 294 V HN 0.352 nan 8.190 nan 0.000 0.453 295 Y N 0.791 121.222 120.300 0.218 0.000 2.224 295 Y HA -0.208 4.341 4.550 -0.001 0.000 0.289 295 Y C 2.861 178.844 175.900 0.139 0.000 1.146 295 Y CA 1.844 60.056 58.100 0.188 0.000 1.182 295 Y CB -0.290 38.316 38.460 0.243 0.000 0.983 295 Y HN 0.180 nan 8.280 nan 0.000 0.524 296 S N -0.172 115.710 115.700 0.304 0.000 2.383 296 S HA -0.194 4.275 4.470 -0.001 0.000 0.227 296 S C 1.755 176.452 174.600 0.162 0.000 1.026 296 S CA 1.264 59.579 58.200 0.192 0.000 0.981 296 S CB -0.656 62.647 63.200 0.171 0.000 0.818 296 S HN 0.514 nan 8.310 nan 0.000 0.472 297 F N 2.005 122.007 119.950 0.086 0.000 2.102 297 F HA -0.174 4.353 4.527 -0.002 0.000 0.298 297 F C 2.354 178.178 175.800 0.040 0.000 1.105 297 F CA 0.840 58.870 58.000 0.050 0.000 1.239 297 F CB -0.893 38.141 39.000 0.056 0.000 0.991 297 F HN 0.188 nan 8.300 nan 0.000 0.474 298 C N 0.855 120.063 119.300 -0.154 0.000 2.429 298 C HA -0.171 4.288 4.460 -0.001 0.000 0.277 298 C C 2.652 177.506 174.990 -0.226 0.000 1.262 298 C CA 1.448 60.300 59.018 -0.276 0.000 1.733 298 C CB -1.288 26.379 27.740 -0.122 0.000 2.010 298 C HN 0.554 nan 8.230 nan 0.000 0.483 299 E N 0.790 120.931 120.200 -0.099 0.000 2.110 299 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 299 E C 2.180 178.720 176.600 -0.101 0.000 0.988 299 E CA 1.540 57.903 56.400 -0.063 0.000 0.804 299 E CB -0.229 29.475 29.700 0.007 0.000 0.745 299 E HN 0.817 nan 8.360 nan 0.000 0.458 300 E N 0.692 120.813 120.200 -0.132 0.000 2.216 300 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 300 E C 1.997 178.497 176.600 -0.167 0.000 0.988 300 E CA 1.340 57.670 56.400 -0.117 0.000 0.834 300 E CB 0.019 29.681 29.700 -0.064 0.000 0.772 300 E HN 0.286 nan 8.360 nan 0.000 0.479 301 V N -2.627 117.098 119.914 -0.314 0.000 3.650 301 V HA 0.447 4.566 4.120 -0.001 0.000 0.271 301 V C 1.361 177.341 176.094 -0.190 0.000 1.281 301 V CA 0.307 62.443 62.300 -0.273 0.000 1.120 301 V CB -0.019 31.549 31.823 -0.425 0.000 0.856 301 V HN 0.370 nan 8.190 nan 0.000 0.443 302 G N 0.635 109.329 108.800 -0.177 0.000 2.142 302 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.225 302 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.225 302 G C -0.225 174.610 174.900 -0.108 0.000 1.015 302 G CA 0.239 45.271 45.100 -0.114 0.000 0.716 302 G HN 0.548 nan 8.290 nan 0.000 0.508 303 L N 1.425 122.559 121.223 -0.148 0.000 2.418 303 L HA 0.453 4.792 4.340 -0.001 0.000 0.265 303 L C -1.248 175.565 176.870 -0.096 0.000 1.143 303 L CA -2.155 52.620 54.840 -0.108 0.000 0.809 303 L CB 0.890 42.883 42.059 -0.111 0.000 1.124 303 L HN -0.023 nan 8.230 nan 0.000 0.456 304 P HA 0.048 nan 4.420 nan 0.000 0.269 304 P C -0.046 177.193 177.300 -0.102 0.000 1.209 304 P CA -0.125 62.916 63.100 -0.097 0.000 0.776 304 P CB 0.764 32.384 31.700 -0.134 0.000 0.876 305 T N -2.892 111.621 114.554 -0.068 0.000 3.058 305 T HA 0.205 4.554 4.350 -0.001 0.000 0.278 305 T C 0.402 175.125 174.700 0.038 0.000 0.974 305 T CA -0.038 62.040 62.100 -0.037 0.000 0.893 305 T CB -0.426 68.484 68.868 0.070 0.000 1.138 305 T HN 0.570 nan 8.240 nan 0.000 0.529 306 T N -1.007 113.533 114.554 -0.023 0.000 2.896 306 T HA 0.645 4.994 4.350 -0.001 0.000 0.297 306 T C 0.871 175.522 174.700 -0.082 0.000 1.108 306 T CA -0.969 61.113 62.100 -0.029 0.000 1.004 306 T CB 1.468 70.318 68.868 -0.030 0.000 1.159 306 T HN -0.022 nan 8.240 nan 0.000 0.499 307 L N 1.089 122.263 121.223 -0.083 0.000 2.131 307 L HA 0.034 4.373 4.340 -0.001 0.000 0.210 307 L C 3.128 179.921 176.870 -0.127 0.000 1.092 307 L CA 1.571 56.346 54.840 -0.109 0.000 0.759 307 L CB -0.821 41.184 42.059 -0.090 0.000 0.903 307 L HN 0.963 nan 8.230 nan 0.000 0.435 308 A N -0.026 122.736 122.820 -0.097 0.000 1.972 308 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 308 A C 2.052 179.562 177.584 -0.123 0.000 1.169 308 A CA 1.528 53.513 52.037 -0.087 0.000 0.635 308 A CB -0.391 18.576 19.000 -0.055 0.000 0.810 308 A HN 0.468 nan 8.150 nan 0.000 0.446 309 E N -0.688 119.421 120.200 -0.152 0.000 2.511 309 E HA 0.018 4.368 4.350 -0.001 0.000 0.196 309 E C 0.828 177.140 176.600 -0.480 0.000 1.066 309 E CA 0.752 57.037 56.400 -0.192 0.000 0.871 309 E CB -0.166 29.458 29.700 -0.126 0.000 0.863 309 E HN 0.934 nan 8.360 nan 0.000 0.520 310 I N -4.936 115.274 120.570 -0.599 0.000 3.707 310 I HA 0.485 4.655 4.170 -0.001 0.000 0.330 310 I C 0.794 176.452 176.117 -0.766 0.000 1.572 310 I CA -0.324 60.277 61.300 -1.165 0.000 1.104 310 I CB 0.686 38.300 38.000 -0.643 0.000 1.240 310 I HN -0.011 nan 8.210 nan 0.000 0.475 311 G N 2.076 110.659 108.800 -0.361 0.000 2.136 311 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 311 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 311 G C 0.114 174.996 174.900 -0.030 0.000 0.989 311 G CA 0.289 45.393 45.100 0.006 0.000 0.682 311 G HN 0.449 nan 8.290 nan 0.000 0.522 312 L N 0.639 121.812 121.223 -0.084 0.000 3.154 312 L HA 0.290 4.629 4.340 -0.001 0.000 0.266 312 L C 0.338 177.177 176.870 -0.053 0.000 1.300 312 L CA -0.761 54.041 54.840 -0.062 0.000 1.028 312 L CB 0.492 42.504 42.059 -0.078 0.000 1.412 312 L HN 0.093 nan 8.230 nan 0.000 0.564 313 D N 1.398 121.774 120.400 -0.041 0.000 2.434 313 D HA 0.164 4.803 4.640 -0.001 0.000 0.252 313 D C 1.318 177.603 176.300 -0.026 0.000 1.185 313 D CA 1.425 55.404 54.000 -0.034 0.000 0.886 313 D CB 1.198 41.984 40.800 -0.023 0.000 1.148 313 D HN 0.444 nan 8.370 nan 0.000 0.483 314 G N 2.756 111.540 108.800 -0.027 0.000 2.153 314 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 314 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 314 G C 0.576 175.467 174.900 -0.015 0.000 0.994 314 G CA 0.301 45.389 45.100 -0.020 0.000 0.698 314 G HN 0.678 nan 8.290 nan 0.000 0.521 315 V N 1.635 121.537 119.914 -0.021 0.000 2.720 315 V HA 0.433 4.552 4.120 -0.001 0.000 0.307 315 V C 1.315 177.412 176.094 0.005 0.000 1.071 315 V CA 0.774 63.067 62.300 -0.012 0.000 1.199 315 V CB 0.899 32.709 31.823 -0.022 0.000 0.900 315 V HN 1.462 nan 8.190 nan 0.000 0.494 316 S N 4.065 119.776 115.700 0.019 0.000 2.603 316 S HA 0.192 4.661 4.470 -0.001 0.000 0.268 316 S C 0.734 175.387 174.600 0.088 0.000 1.317 316 S CA -0.167 58.058 58.200 0.041 0.000 1.012 316 S CB 1.124 64.343 63.200 0.031 0.000 0.926 316 S HN 0.796 nan 8.310 nan 0.000 0.539 317 D N 1.242 121.722 120.400 0.134 0.000 2.178 317 D HA -0.056 4.583 4.640 -0.001 0.000 0.201 317 D C 1.739 178.152 176.300 0.189 0.000 0.980 317 D CA 1.355 55.529 54.000 0.291 0.000 0.842 317 D CB -0.288 40.701 40.800 0.314 0.000 0.948 317 D HN 0.712 nan 8.370 nan 0.000 0.472 318 E N 0.652 120.896 120.200 0.072 0.000 2.077 318 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 318 E C 1.637 178.252 176.600 0.025 0.000 0.989 318 E CA 0.949 57.357 56.400 0.013 0.000 0.800 318 E CB -0.181 29.520 29.700 0.002 0.000 0.746 318 E HN 0.231 nan 8.360 nan 0.000 0.452 319 D N -0.166 120.259 120.400 0.041 0.000 2.144 319 D HA -0.072 4.568 4.640 -0.001 0.000 0.200 319 D C 1.918 178.250 176.300 0.055 0.000 0.978 319 D CA 0.621 54.639 54.000 0.031 0.000 0.833 319 D CB -0.099 40.710 40.800 0.016 0.000 0.961 319 D HN 0.147 nan 8.370 nan 0.000 0.470 320 L N -0.109 121.182 121.223 0.113 0.000 2.141 320 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 320 L C 2.241 179.250 176.870 0.231 0.000 1.094 320 L CA 0.561 55.502 54.840 0.168 0.000 0.763 320 L CB -0.206 41.972 42.059 0.198 0.000 0.908 320 L HN 0.065 nan 8.230 nan 0.000 0.437 321 M N -0.026 119.669 119.600 0.159 0.000 2.254 321 M HA -0.144 4.335 4.480 -0.001 0.000 0.265 321 M C 2.048 178.337 176.300 -0.018 0.000 1.066 321 M CA 1.710 56.994 55.300 -0.026 0.000 1.123 321 M CB -0.236 32.205 32.600 -0.265 0.000 1.388 321 M HN -0.043 nan 8.290 nan 0.000 0.425 322 K N -1.080 119.319 120.400 -0.001 0.000 2.097 322 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 322 K C 1.823 178.428 176.600 0.009 0.000 1.049 322 K CA 1.529 57.815 56.287 -0.002 0.000 0.933 322 K CB -0.439 32.062 32.500 0.001 0.000 0.717 322 K HN 0.224 nan 8.250 nan 0.000 0.442 323 V N 1.461 121.388 119.914 0.021 0.000 2.295 323 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 323 V C 2.377 178.483 176.094 0.020 0.000 1.049 323 V CA 2.117 64.427 62.300 0.016 0.000 1.024 323 V CB -0.673 31.158 31.823 0.014 0.000 0.648 323 V HN 0.370 nan 8.190 nan 0.000 0.447 324 A N -0.633 122.210 122.820 0.039 0.000 1.902 324 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 324 A C 2.204 179.794 177.584 0.010 0.000 1.181 324 A CA 1.583 53.640 52.037 0.033 0.000 0.623 324 A CB -0.403 18.636 19.000 0.065 0.000 0.818 324 A HN 0.534 nan 8.150 nan 0.000 0.443 325 E N -0.138 120.061 120.200 -0.002 0.000 2.077 325 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 325 E C 2.010 178.621 176.600 0.018 0.000 0.989 325 E CA 1.561 57.960 56.400 -0.001 0.000 0.800 325 E CB -0.244 29.446 29.700 -0.016 0.000 0.746 325 E HN 0.539 nan 8.360 nan 0.000 0.452 326 K N 1.358 121.768 120.400 0.017 0.000 2.057 326 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 326 K C 1.908 178.525 176.600 0.028 0.000 1.049 326 K CA 1.476 57.777 56.287 0.024 0.000 0.931 326 K CB -0.542 31.969 32.500 0.019 0.000 0.714 326 K HN 0.056 nan 8.250 nan 0.000 0.440 327 A N -0.364 122.466 122.820 0.017 0.000 1.972 327 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 327 A C 1.980 179.560 177.584 -0.007 0.000 1.169 327 A CA 1.674 53.715 52.037 0.007 0.000 0.635 327 A CB -0.743 18.256 19.000 -0.002 0.000 0.810 327 A HN 0.483 nan 8.150 nan 0.000 0.446 328 C N 0.638 119.951 119.300 0.021 0.000 2.693 328 C HA 0.161 4.620 4.460 -0.001 0.000 0.286 328 C C 0.721 175.837 174.990 0.210 0.000 1.277 328 C CA -1.177 57.880 59.018 0.064 0.000 1.705 328 C CB -1.729 26.055 27.740 0.074 0.000 1.879 328 C HN 0.577 nan 8.230 nan 0.000 0.607 329 D N 2.151 122.635 120.400 0.140 0.000 2.548 329 D HA -0.103 4.537 4.640 -0.001 0.000 0.231 329 D C 1.305 177.742 176.300 0.229 0.000 1.142 329 D CA 0.578 54.662 54.000 0.140 0.000 0.866 329 D CB 0.822 41.682 40.800 0.099 0.000 1.190 329 D HN 0.537 nan 8.370 nan 0.000 0.469 330 K N 3.007 123.477 120.400 0.117 0.000 2.218 330 K HA -0.188 4.131 4.320 -0.001 0.000 0.205 330 K C 0.810 177.463 176.600 0.088 0.000 1.046 330 K CA 1.177 57.469 56.287 0.009 0.000 0.933 330 K CB -0.031 32.443 32.500 -0.043 0.000 0.728 330 K HN 0.266 nan 8.250 nan 0.000 0.454 331 N N 0.831 119.604 118.700 0.122 0.000 2.336 331 N HA 0.033 4.772 4.740 -0.001 0.000 0.189 331 N C -0.251 175.347 175.510 0.147 0.000 1.113 331 N CA 0.244 53.366 53.050 0.120 0.000 0.858 331 N CB 0.277 38.822 38.487 0.096 0.000 0.970 331 N HN 0.278 nan 8.380 nan 0.000 0.471 332 E N 0.442 120.756 120.200 0.188 0.000 2.374 332 E HA 0.042 4.392 4.350 -0.001 0.000 0.260 332 E C 1.159 177.804 176.600 0.075 0.000 1.101 332 E CA 0.131 56.595 56.400 0.107 0.000 0.907 332 E CB 0.967 30.695 29.700 0.047 0.000 1.014 332 E HN 0.224 nan 8.360 nan 0.000 0.427 333 T N -0.972 113.601 114.554 0.030 0.000 3.072 333 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 333 T C 1.860 176.535 174.700 -0.041 0.000 1.127 333 T CA 0.372 62.483 62.100 0.017 0.000 1.107 333 T CB -0.105 68.782 68.868 0.031 0.000 0.910 333 T HN 0.456 nan 8.240 nan 0.000 0.513 334 I N 0.967 121.448 120.570 -0.147 0.000 2.567 334 I HA -0.182 3.987 4.170 -0.001 0.000 0.257 334 I C 1.932 177.881 176.117 -0.281 0.000 1.184 334 I CA 1.134 62.298 61.300 -0.225 0.000 1.451 334 I CB -0.172 37.657 38.000 -0.286 0.000 1.089 334 I HN 0.305 nan 8.210 nan 0.000 0.441 335 H N 0.201 119.285 119.070 0.023 0.000 2.563 335 H HA 0.019 4.574 4.556 -0.002 0.000 0.272 335 H C 1.374 176.710 175.328 0.014 0.000 1.005 335 H CA 0.727 56.786 56.048 0.018 0.000 1.171 335 H CB -0.579 29.193 29.762 0.017 0.000 1.351 335 H HN 0.560 nan 8.280 nan 0.000 0.602 336 N N 0.640 119.373 118.700 0.054 0.000 2.515 336 N HA -0.065 4.675 4.740 -0.001 0.000 0.185 336 N C 0.195 175.710 175.510 0.008 0.000 1.109 336 N CA -0.085 52.986 53.050 0.034 0.000 0.903 336 N CB 0.411 38.908 38.487 0.017 0.000 0.969 336 N HN 0.206 nan 8.380 nan 0.000 0.450 337 E N 0.804 121.004 120.200 -0.002 0.000 2.398 337 E HA 0.003 4.352 4.350 -0.001 0.000 0.263 337 E C -1.526 175.077 176.600 0.005 0.000 1.046 337 E CA -1.463 54.929 56.400 -0.014 0.000 0.908 337 E CB 0.528 30.218 29.700 -0.017 0.000 0.963 337 E HN 0.050 nan 8.360 nan 0.000 0.431 338 P HA -0.147 nan 4.420 nan 0.000 0.215 338 P C 0.304 177.617 177.300 0.021 0.000 1.153 338 P CA 1.379 64.484 63.100 0.008 0.000 0.853 338 P CB 0.182 31.878 31.700 -0.008 0.000 0.788 339 Q N 0.979 120.788 119.800 0.017 0.000 2.340 339 Q HA 0.259 4.598 4.340 -0.001 0.000 0.249 339 Q C -2.301 173.727 176.000 0.046 0.000 0.957 339 Q CA -2.015 53.804 55.803 0.028 0.000 0.882 339 Q CB -0.319 28.433 28.738 0.023 0.000 1.235 339 Q HN 0.087 nan 8.270 nan 0.000 0.439 340 P HA 0.101 nan 4.420 nan 0.000 0.276 340 P C -0.934 176.415 177.300 0.082 0.000 1.230 340 P CA -0.262 62.884 63.100 0.077 0.000 0.776 340 P CB 1.061 32.796 31.700 0.058 0.000 0.888 341 V N 3.112 123.096 119.914 0.116 0.000 2.540 341 V HA 0.474 4.593 4.120 -0.001 0.000 0.302 341 V C 0.633 176.793 176.094 0.111 0.000 1.035 341 V CA -0.370 61.980 62.300 0.084 0.000 0.873 341 V CB 1.942 33.776 31.823 0.018 0.000 0.992 341 V HN 0.783 nan 8.190 nan 0.000 0.428 342 T N -0.256 114.342 114.554 0.073 0.000 2.942 342 T HA 0.373 4.722 4.350 -0.001 0.000 0.289 342 T C 1.289 176.003 174.700 0.023 0.000 1.044 342 T CA 0.109 62.244 62.100 0.057 0.000 1.023 342 T CB 1.712 70.600 68.868 0.033 0.000 1.123 342 T HN 0.726 nan 8.240 nan 0.000 0.512 343 S N 0.760 116.460 115.700 0.001 0.000 2.383 343 S HA -0.212 4.257 4.470 -0.001 0.000 0.229 343 S C 1.875 176.430 174.600 -0.074 0.000 1.030 343 S CA 1.244 59.427 58.200 -0.028 0.000 1.002 343 S CB -0.721 62.451 63.200 -0.046 0.000 0.829 343 S HN 0.825 nan 8.310 nan 0.000 0.467 344 K N 1.252 121.563 120.400 -0.148 0.000 2.103 344 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 344 K C 1.457 177.883 176.600 -0.290 0.000 1.048 344 K CA 1.777 57.861 56.287 -0.337 0.000 0.930 344 K CB -0.330 31.958 32.500 -0.353 0.000 0.716 344 K HN 0.352 nan 8.250 nan 0.000 0.444 345 D N 0.233 120.613 120.400 -0.034 0.000 2.123 345 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 345 D C 1.952 178.321 176.300 0.115 0.000 0.992 345 D CA 1.135 55.209 54.000 0.123 0.000 0.833 345 D CB -0.213 40.653 40.800 0.110 0.000 0.954 345 D HN 0.067 nan 8.370 nan 0.000 0.455 346 V N 0.968 120.917 119.914 0.059 0.000 2.358 346 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 346 V C 2.158 178.297 176.094 0.074 0.000 1.047 346 V CA 1.105 63.440 62.300 0.058 0.000 1.035 346 V CB -0.594 31.248 31.823 0.031 0.000 0.658 346 V HN 0.070 nan 8.190 nan 0.000 0.452 347 F N 0.759 120.638 119.950 -0.119 0.000 2.095 347 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 347 F C 2.063 177.851 175.800 -0.020 0.000 1.104 347 F CA 1.836 59.757 58.000 -0.131 0.000 1.232 347 F CB -0.476 38.359 39.000 -0.274 0.000 0.987 347 F HN 0.142 nan 8.300 nan 0.000 0.475 348 F N 0.889 120.846 119.950 0.011 0.000 2.134 348 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 348 F C 2.662 178.365 175.800 -0.162 0.000 1.097 348 F CA 0.915 58.841 58.000 -0.124 0.000 1.264 348 F CB -1.757 37.264 39.000 0.035 0.000 1.001 348 F HN 0.116 nan 8.300 nan 0.000 0.479 349 A N 0.043 122.936 122.820 0.122 0.000 1.898 349 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 349 A C 2.327 179.862 177.584 -0.082 0.000 1.181 349 A CA 1.272 53.333 52.037 0.039 0.000 0.620 349 A CB -1.093 17.969 19.000 0.103 0.000 0.819 349 A HN 0.363 nan 8.150 nan 0.000 0.442 350 L N -0.617 120.554 121.223 -0.087 0.000 2.012 350 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 350 L C 2.609 179.363 176.870 -0.193 0.000 1.073 350 L CA 1.864 56.629 54.840 -0.125 0.000 0.748 350 L CB -0.367 41.623 42.059 -0.114 0.000 0.891 350 L HN 0.349 nan 8.230 nan 0.000 0.431 351 K N -0.324 119.919 120.400 -0.263 0.000 2.057 351 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 351 K C 2.212 178.657 176.600 -0.257 0.000 1.050 351 K CA 1.277 57.403 56.287 -0.267 0.000 0.935 351 K CB -0.250 32.046 32.500 -0.339 0.000 0.715 351 K HN 0.290 nan 8.250 nan 0.000 0.439 352 A N 1.556 124.185 122.820 -0.318 0.000 1.898 352 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 352 A C 2.382 179.525 177.584 -0.735 0.000 1.181 352 A CA 1.698 53.443 52.037 -0.486 0.000 0.620 352 A CB -0.643 18.028 19.000 -0.547 0.000 0.819 352 A HN 0.313 nan 8.150 nan 0.000 0.442 353 A N 0.044 122.417 122.820 -0.746 0.000 1.933 353 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 353 A C 1.821 179.367 177.584 -0.064 0.000 1.175 353 A CA 2.188 53.950 52.037 -0.458 0.000 0.628 353 A CB -0.691 18.266 19.000 -0.072 0.000 0.814 353 A HN 0.581 nan 8.150 nan 0.000 0.444 354 D N -0.810 119.525 120.400 -0.109 0.000 2.097 354 D HA -0.195 4.444 4.640 -0.001 0.000 0.195 354 D C 2.117 178.384 176.300 -0.054 0.000 0.989 354 D CA 1.539 55.508 54.000 -0.051 0.000 0.827 354 D CB -0.080 40.666 40.800 -0.091 0.000 0.966 354 D HN 0.285 nan 8.370 nan 0.000 0.456 355 R N -0.879 119.559 120.500 -0.104 0.000 2.081 355 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 355 R C 2.199 178.463 176.300 -0.059 0.000 1.131 355 R CA 1.532 57.581 56.100 -0.085 0.000 0.960 355 R CB -1.315 28.924 30.300 -0.101 0.000 0.856 355 R HN 0.367 nan 8.270 nan 0.000 0.436 356 Y N 0.074 120.254 120.300 -0.200 0.000 2.181 356 Y HA -0.039 4.510 4.550 -0.002 0.000 0.288 356 Y C 2.083 177.876 175.900 -0.179 0.000 1.146 356 Y CA 2.087 60.071 58.100 -0.192 0.000 1.164 356 Y CB -0.819 37.517 38.460 -0.207 0.000 0.982 356 Y HN 0.186 nan 8.280 nan 0.000 0.515 357 G N -0.215 108.551 108.800 -0.057 0.000 2.408 357 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 357 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 357 G C 1.775 176.636 174.900 -0.065 0.000 1.150 357 G CA 0.701 45.826 45.100 0.041 0.000 0.776 357 G HN 0.350 nan 8.290 nan 0.000 0.542 358 R N -0.731 119.730 120.500 -0.064 0.000 2.081 358 R HA 0.038 4.377 4.340 -0.001 0.000 0.235 358 R C 2.627 178.865 176.300 -0.105 0.000 1.131 358 R CA 1.233 57.291 56.100 -0.070 0.000 0.960 358 R CB -0.273 29.991 30.300 -0.059 0.000 0.856 358 R HN 0.242 nan 8.270 nan 0.000 0.436 359 M N 0.201 119.713 119.600 -0.147 0.000 2.229 359 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 359 M C 1.964 178.150 176.300 -0.189 0.000 1.063 359 M CA 1.511 56.720 55.300 -0.152 0.000 1.114 359 M CB -0.669 31.844 32.600 -0.145 0.000 1.387 359 M HN 0.083 nan 8.290 nan 0.000 0.420 360 R N 0.042 120.372 120.500 -0.285 0.000 2.115 360 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 360 R C 1.489 177.711 176.300 -0.130 0.000 1.111 360 R CA 0.934 56.883 56.100 -0.252 0.000 0.976 360 R CB -0.060 30.039 30.300 -0.336 0.000 0.870 360 R HN 0.351 nan 8.270 nan 0.000 0.445 361 K N 0.278 120.616 120.400 -0.102 0.000 2.437 361 K HA 0.104 4.423 4.320 -0.001 0.000 0.198 361 K C -0.416 176.151 176.600 -0.055 0.000 1.024 361 K CA -0.030 56.220 56.287 -0.061 0.000 1.148 361 K CB 0.129 32.603 32.500 -0.043 0.000 0.860 361 K HN 0.230 nan 8.250 nan 0.000 0.515 362 N N 1.129 119.790 118.700 -0.065 0.000 2.740 362 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 362 N C -0.860 174.623 175.510 -0.044 0.000 1.062 362 N CA 0.096 53.114 53.050 -0.052 0.000 0.704 362 N CB -1.077 37.385 38.487 -0.041 0.000 0.968 362 N HN 0.159 nan 8.380 nan 0.000 0.547 363 L N 0.000 121.194 121.223 -0.048 0.000 2.949 363 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 363 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 363 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502