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 1um0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNTLGRFLRL TTFGESHGDV IGGVLDGMPS GIKIDYALLE NEMKRRQGGR DATA SEQUENCE NVFITPRKED DKVEITSGVF EDFSTGTPIG FLIHNQRARS KDYDNIKNLF DATA SEQUENCE RPSHADFTYF HKYGIRDFRG GGRSSARESA IRVAAGAFAK MLLREIGIVC DATA SEQUENCE ESGIIEIGGI KAKNYDFNHA LKSEIFALDE EQEEAQKTAI QNAIKNHDSI DATA SEQUENCE GGVALIRARS IKTNQKLPIG LGQGLYAKLD AKIAEAMMGL NGVKAVEIGK DATA SEQUENCE GVESSLLKGS EYNDLMDQKG FLSNRSGGVL GGMSNGEEII VRVHFKPTPS DATA SEQUENCE IFQPQRTIDI NGNECECLLK GRHDPCIAIR GSVVCESLLA LVLADMVLLN DATA SEQUENCE LTSKIEYLKT IYNEN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 N N 1.436 120.169 118.700 0.056 0.000 2.238 2 N HA 0.214 4.955 4.740 0.002 0.000 0.222 2 N C -1.048 174.494 175.510 0.053 0.000 1.133 2 N CA -0.173 52.915 53.050 0.062 0.000 0.854 2 N CB 0.542 39.064 38.487 0.057 0.000 1.041 2 N HN 0.572 nan 8.380 nan 0.000 0.510 3 T N 1.304 115.885 114.554 0.044 0.000 2.824 3 T HA 0.446 4.798 4.350 0.002 0.000 0.282 3 T C -0.935 173.789 174.700 0.040 0.000 0.993 3 T CA -0.615 61.506 62.100 0.035 0.000 0.967 3 T CB 1.956 70.835 68.868 0.017 0.000 0.960 3 T HN 0.174 nan 8.240 nan 0.000 0.441 4 L N 3.052 124.302 121.223 0.045 0.000 2.322 4 L HA 0.835 5.176 4.340 0.002 0.000 0.281 4 L C 0.148 177.045 176.870 0.045 0.000 1.014 4 L CA 0.752 55.622 54.840 0.050 0.000 0.815 4 L CB 0.655 42.751 42.059 0.062 0.000 1.247 4 L HN 0.968 nan 8.230 nan 0.000 0.421 5 G N 3.485 112.313 108.800 0.047 0.000 2.587 5 G HA2 -0.092 3.869 3.960 0.002 0.000 0.686 5 G HA3 -0.092 3.869 3.960 0.002 0.000 0.686 5 G C -0.387 174.544 174.900 0.051 0.000 1.236 5 G CA -0.051 45.081 45.100 0.053 0.000 0.820 5 G HN 0.936 nan 8.290 nan 0.000 0.645 6 R N 0.286 120.834 120.500 0.079 0.000 2.087 6 R HA 0.477 4.818 4.340 0.002 0.000 0.213 6 R C 1.999 178.370 176.300 0.119 0.000 1.137 6 R CA 2.095 58.253 56.100 0.096 0.000 1.022 6 R CB -0.403 29.969 30.300 0.120 0.000 0.920 6 R HN 0.679 nan 8.270 nan 0.000 0.451 7 F N -0.735 119.234 119.950 0.032 0.000 2.480 7 F HA 0.353 4.881 4.527 0.002 0.000 0.280 7 F C -0.011 175.806 175.800 0.029 0.000 1.002 7 F CA -0.333 57.684 58.000 0.030 0.000 1.325 7 F CB 0.158 39.176 39.000 0.030 0.000 1.134 7 F HN -0.022 nan 8.300 nan 0.000 0.646 8 L N 3.615 124.922 121.223 0.139 0.000 2.385 8 L HA 0.307 4.648 4.340 0.002 0.000 0.285 8 L C -0.568 176.304 176.870 0.004 0.000 1.125 8 L CA 0.304 55.178 54.840 0.057 0.000 0.890 8 L CB -0.275 41.862 42.059 0.131 0.000 1.251 8 L HN 0.035 nan 8.230 nan 0.000 0.445 9 R N 4.943 125.400 120.500 -0.071 0.000 2.295 9 R HA 0.489 4.830 4.340 0.002 0.000 0.324 9 R C -1.154 175.137 176.300 -0.015 0.000 0.968 9 R CA -1.023 55.053 56.100 -0.041 0.000 0.837 9 R CB 1.644 31.895 30.300 -0.082 0.000 1.133 9 R HN 0.463 nan 8.270 nan 0.000 0.450 10 L N 2.418 123.655 121.223 0.025 0.000 2.272 10 L HA 0.388 4.730 4.340 0.002 0.000 0.289 10 L C -0.818 176.073 176.870 0.035 0.000 1.032 10 L CA 0.323 55.191 54.840 0.048 0.000 0.810 10 L CB 1.823 43.940 42.059 0.096 0.000 1.205 10 L HN 0.516 nan 8.230 nan 0.000 0.422 11 T N 3.329 117.890 114.554 0.011 0.000 2.807 11 T HA 0.490 4.841 4.350 0.002 0.000 0.279 11 T C -0.284 174.435 174.700 0.031 0.000 0.993 11 T CA -0.400 61.714 62.100 0.023 0.000 0.970 11 T CB 1.439 70.313 68.868 0.010 0.000 0.950 11 T HN 0.709 nan 8.240 nan 0.000 0.441 12 T N 1.148 115.749 114.554 0.077 0.000 2.918 12 T HA 0.487 4.839 4.350 0.002 0.000 0.286 12 T C 0.382 175.228 174.700 0.244 0.000 1.026 12 T CA -0.777 61.391 62.100 0.114 0.000 1.031 12 T CB 0.403 69.332 68.868 0.102 0.000 1.046 12 T HN 0.361 nan 8.240 nan 0.000 0.479 13 F N 2.529 122.447 119.950 -0.054 0.000 2.699 13 F HA 0.292 4.820 4.527 0.002 0.000 0.298 13 F C 1.988 177.777 175.800 -0.018 0.000 1.154 13 F CA 0.589 58.562 58.000 -0.045 0.000 1.457 13 F CB -1.107 37.861 39.000 -0.054 0.000 1.106 13 F HN 1.001 nan 8.300 nan 0.000 0.585 14 G N 0.534 109.443 108.800 0.183 0.000 2.760 14 G HA2 -0.196 3.765 3.960 0.002 0.000 0.246 14 G HA3 -0.196 3.765 3.960 0.002 0.000 0.246 14 G C -0.364 174.601 174.900 0.108 0.000 1.359 14 G CA -0.528 44.643 45.100 0.118 0.000 0.861 14 G HN 0.250 nan 8.290 nan 0.000 0.541 15 E N -0.088 120.159 120.200 0.077 0.000 2.414 15 E HA 0.463 4.814 4.350 0.002 0.000 0.263 15 E C 0.462 177.103 176.600 0.069 0.000 1.000 15 E CA 0.465 56.901 56.400 0.059 0.000 0.914 15 E CB 1.111 30.808 29.700 -0.006 0.000 0.948 15 E HN 1.741 nan 8.360 nan 0.000 0.444 16 S N 1.257 117.016 115.700 0.099 0.000 2.596 16 S HA 0.369 4.841 4.470 0.002 0.000 0.270 16 S C -0.021 174.684 174.600 0.174 0.000 1.155 16 S CA -0.834 57.447 58.200 0.135 0.000 0.827 16 S CB 1.138 64.384 63.200 0.077 0.000 1.130 16 S HN 0.770 nan 8.310 nan 0.000 0.467 17 H N -0.408 118.674 119.070 0.021 0.000 2.674 17 H HA 0.373 4.930 4.556 0.002 0.000 0.274 17 H C 0.626 175.972 175.328 0.030 0.000 1.121 17 H CA 0.034 56.096 56.048 0.023 0.000 1.132 17 H CB -0.554 29.214 29.762 0.009 0.000 1.606 17 H HN 0.770 nan 8.280 nan 0.000 0.558 18 G N 1.148 109.817 108.800 -0.218 0.000 2.563 18 G HA2 0.049 4.010 3.960 0.002 0.000 0.283 18 G HA3 0.049 4.010 3.960 0.002 0.000 0.283 18 G C 0.602 175.485 174.900 -0.029 0.000 1.309 18 G CA 0.105 45.108 45.100 -0.161 0.000 1.022 18 G HN 0.372 nan 8.290 nan 0.000 0.501 19 D N -1.739 118.662 120.400 0.001 0.000 2.339 19 D HA -0.003 4.638 4.640 0.002 0.000 0.217 19 D C 0.240 176.583 176.300 0.072 0.000 1.050 19 D CA 0.108 54.135 54.000 0.045 0.000 0.856 19 D CB 0.341 41.173 40.800 0.054 0.000 0.922 19 D HN 0.042 nan 8.370 nan 0.000 0.518 20 V N 1.436 121.379 119.914 0.048 0.000 2.588 20 V HA 0.405 4.526 4.120 0.002 0.000 0.304 20 V C -0.622 175.460 176.094 -0.020 0.000 1.042 20 V CA -1.062 61.251 62.300 0.022 0.000 0.877 20 V CB 1.875 33.742 31.823 0.074 0.000 0.996 20 V HN 0.059 nan 8.190 nan 0.000 0.425 21 I N 3.083 123.596 120.570 -0.094 0.000 2.740 21 I HA 1.008 5.179 4.170 0.002 0.000 0.303 21 I C 0.177 176.107 176.117 -0.312 0.000 1.044 21 I CA -0.125 61.110 61.300 -0.108 0.000 1.064 21 I CB 2.135 40.116 38.000 -0.033 0.000 1.249 21 I HN 0.738 nan 8.210 nan 0.000 0.433 22 G N 2.994 111.451 108.800 -0.573 0.000 2.695 22 G HA2 0.813 4.775 3.960 0.002 0.000 0.290 22 G HA3 0.813 4.775 3.960 0.002 0.000 0.290 22 G C -1.277 173.079 174.900 -0.906 0.000 1.410 22 G CA -0.402 44.103 45.100 -0.992 0.000 0.844 22 G HN 1.096 nan 8.290 nan 0.000 0.478 23 G N -2.217 105.933 108.800 -1.083 0.000 2.576 23 G HA2 0.691 4.652 3.960 0.002 0.000 0.290 23 G HA3 0.691 4.652 3.960 0.002 0.000 0.290 23 G C -1.981 172.268 174.900 -1.085 0.000 1.442 23 G CA -0.047 44.535 45.100 -0.863 0.000 0.792 23 G HN 1.677 nan 8.290 nan 0.000 0.491 24 V N 0.279 119.871 119.914 -0.537 0.000 2.668 24 V HA 0.732 4.853 4.120 0.002 0.000 0.304 24 V C -1.625 174.391 176.094 -0.131 0.000 1.071 24 V CA -0.842 61.252 62.300 -0.343 0.000 0.894 24 V CB 1.623 33.341 31.823 -0.175 0.000 1.008 24 V HN 0.951 nan 8.190 nan 0.000 0.425 25 L N 5.833 127.027 121.223 -0.049 0.000 2.276 25 L HA 0.700 5.041 4.340 0.002 0.000 0.286 25 L C -0.519 176.308 176.870 -0.070 0.000 1.024 25 L CA 0.322 55.159 54.840 -0.005 0.000 0.826 25 L CB 1.252 43.340 42.059 0.049 0.000 1.211 25 L HN 0.868 nan 8.230 nan 0.000 0.422 26 D N 3.186 123.538 120.400 -0.080 0.000 2.181 26 D HA 0.667 5.309 4.640 0.002 0.000 0.248 26 D C 0.843 177.043 176.300 -0.167 0.000 1.020 26 D CA 0.646 54.572 54.000 -0.123 0.000 0.891 26 D CB 1.665 42.380 40.800 -0.142 0.000 1.187 26 D HN 0.780 nan 8.370 nan 0.000 0.443 27 G N 2.574 111.268 108.800 -0.178 0.000 2.179 27 G HA2 -0.196 3.765 3.960 0.002 0.000 0.220 27 G HA3 -0.196 3.765 3.960 0.002 0.000 0.220 27 G C 0.243 175.221 174.900 0.130 0.000 0.990 27 G CA -0.113 44.889 45.100 -0.163 0.000 0.646 27 G HN 0.442 nan 8.290 nan 0.000 0.517 28 M N 1.427 121.064 119.600 0.062 0.000 2.217 28 M HA 0.246 4.727 4.480 0.002 0.000 0.352 28 M C -1.934 174.431 176.300 0.109 0.000 1.376 28 M CA -1.303 54.049 55.300 0.086 0.000 1.107 28 M CB 0.051 32.669 32.600 0.030 0.000 1.723 28 M HN -0.036 nan 8.290 nan 0.000 0.461 29 P HA 0.069 nan 4.420 nan 0.000 0.270 29 P C -0.417 176.936 177.300 0.087 0.000 1.223 29 P CA -0.268 62.891 63.100 0.098 0.000 0.785 29 P CB 0.451 32.192 31.700 0.069 0.000 0.923 30 S N 0.052 115.798 115.700 0.077 0.000 2.617 30 S HA 0.504 4.975 4.470 0.002 0.000 0.269 30 S C 1.043 175.701 174.600 0.096 0.000 1.292 30 S CA 0.181 58.433 58.200 0.086 0.000 1.010 30 S CB 0.249 63.487 63.200 0.063 0.000 0.944 30 S HN 0.960 nan 8.310 nan 0.000 0.536 31 G N 0.624 109.512 108.800 0.147 0.000 2.132 31 G HA2 -0.199 3.762 3.960 0.002 0.000 0.234 31 G HA3 -0.199 3.762 3.960 0.002 0.000 0.234 31 G C -0.136 174.971 174.900 0.345 0.000 0.989 31 G CA 0.057 45.256 45.100 0.164 0.000 0.676 31 G HN 0.812 nan 8.290 nan 0.000 0.522 32 I N 0.966 121.725 120.570 0.314 0.000 2.315 32 I HA 0.264 4.435 4.170 0.002 0.000 0.291 32 I C 0.848 177.042 176.117 0.128 0.000 1.006 32 I CA -0.684 60.746 61.300 0.217 0.000 1.265 32 I CB 1.396 39.467 38.000 0.118 0.000 1.387 32 I HN 0.079 nan 8.210 nan 0.000 0.475 33 K N 7.028 127.388 120.400 -0.068 0.000 2.416 33 K HA 0.181 4.502 4.320 0.002 0.000 0.283 33 K C -0.348 176.037 176.600 -0.359 0.000 1.037 33 K CA -0.494 55.431 56.287 -0.604 0.000 0.995 33 K CB 0.555 32.750 32.500 -0.508 0.000 0.938 33 K HN 0.432 nan 8.250 nan 0.000 0.475 34 I N 4.339 124.659 120.570 -0.417 0.000 2.436 34 I HA -0.033 4.139 4.170 0.002 0.000 0.289 34 I C 0.315 176.141 176.117 -0.484 0.000 1.083 34 I CA 0.034 61.087 61.300 -0.411 0.000 1.372 34 I CB 0.494 38.178 38.000 -0.527 0.000 1.408 34 I HN 0.664 nan 8.210 nan 0.000 0.516 35 D N 6.697 126.864 120.400 -0.389 0.000 2.494 35 D HA 0.046 4.687 4.640 0.002 0.000 0.217 35 D C 0.906 177.024 176.300 -0.304 0.000 1.153 35 D CA -0.302 53.533 54.000 -0.275 0.000 0.954 35 D CB 0.270 40.947 40.800 -0.204 0.000 1.034 35 D HN 0.315 nan 8.370 nan 0.000 0.518 36 Y N 1.821 122.042 120.300 -0.131 0.000 2.274 36 Y HA -0.181 4.370 4.550 0.002 0.000 0.290 36 Y C 2.443 178.269 175.900 -0.122 0.000 1.145 36 Y CA 1.278 59.304 58.100 -0.123 0.000 1.203 36 Y CB -0.310 38.101 38.460 -0.082 0.000 0.984 36 Y HN 0.500 nan 8.280 nan 0.000 0.533 37 A N 0.036 122.875 122.820 0.031 0.000 1.902 37 A HA -0.157 4.164 4.320 0.002 0.000 0.217 37 A C 2.298 179.839 177.584 -0.072 0.000 1.181 37 A CA 1.415 53.443 52.037 -0.016 0.000 0.623 37 A CB -0.984 18.005 19.000 -0.019 0.000 0.818 37 A HN 0.502 nan 8.150 nan 0.000 0.443 38 L N -0.921 120.232 121.223 -0.115 0.000 1.994 38 L HA -0.171 4.171 4.340 0.002 0.000 0.208 38 L C 2.530 179.284 176.870 -0.192 0.000 1.071 38 L CA 2.134 56.882 54.840 -0.154 0.000 0.745 38 L CB -0.411 41.537 42.059 -0.184 0.000 0.892 38 L HN 0.458 nan 8.230 nan 0.000 0.431 39 L N 0.539 121.608 121.223 -0.256 0.000 2.013 39 L HA -0.297 4.044 4.340 0.002 0.000 0.212 39 L C 2.477 179.237 176.870 -0.184 0.000 1.073 39 L CA 2.275 56.931 54.840 -0.306 0.000 0.753 39 L CB -0.676 41.155 42.059 -0.380 0.000 0.890 39 L HN 0.376 nan 8.230 nan 0.000 0.432 40 E N -0.956 119.178 120.200 -0.110 0.000 2.077 40 E HA -0.287 4.064 4.350 0.002 0.000 0.193 40 E C 2.022 178.570 176.600 -0.087 0.000 0.989 40 E CA 1.350 57.707 56.400 -0.072 0.000 0.800 40 E CB -0.176 29.506 29.700 -0.031 0.000 0.746 40 E HN 0.610 nan 8.360 nan 0.000 0.452 41 N N 0.261 118.903 118.700 -0.097 0.000 2.188 41 N HA -0.162 4.579 4.740 0.002 0.000 0.184 41 N C 1.648 177.090 175.510 -0.113 0.000 1.018 41 N CA 1.197 54.185 53.050 -0.103 0.000 0.858 41 N CB 0.075 38.503 38.487 -0.097 0.000 0.989 41 N HN 0.146 nan 8.380 nan 0.000 0.426 42 E N -0.062 120.060 120.200 -0.130 0.000 2.077 42 E HA -0.153 4.198 4.350 0.002 0.000 0.193 42 E C 1.787 178.323 176.600 -0.108 0.000 0.989 42 E CA 0.903 57.223 56.400 -0.133 0.000 0.800 42 E CB -0.232 29.368 29.700 -0.167 0.000 0.746 42 E HN 0.480 nan 8.360 nan 0.000 0.452 43 M N 0.628 120.164 119.600 -0.107 0.000 2.279 43 M HA -0.107 4.374 4.480 0.002 0.000 0.264 43 M C 2.114 178.380 176.300 -0.056 0.000 1.062 43 M CA 1.109 56.363 55.300 -0.076 0.000 1.099 43 M CB -0.802 31.754 32.600 -0.073 0.000 1.394 43 M HN 0.030 nan 8.290 nan 0.000 0.426 44 K N 0.522 120.879 120.400 -0.073 0.000 1.991 44 K HA -0.106 4.215 4.320 0.002 0.000 0.207 44 K C 2.137 178.709 176.600 -0.047 0.000 1.045 44 K CA 1.084 57.323 56.287 -0.081 0.000 0.937 44 K CB -0.004 32.415 32.500 -0.134 0.000 0.720 44 K HN 0.171 nan 8.250 nan 0.000 0.438 45 R N 0.700 121.175 120.500 -0.043 0.000 2.139 45 R HA -0.173 4.168 4.340 0.002 0.000 0.243 45 R C 2.396 178.759 176.300 0.104 0.000 1.145 45 R CA 1.964 58.081 56.100 0.028 0.000 0.976 45 R CB -0.406 29.830 30.300 -0.107 0.000 0.866 45 R HN 0.422 nan 8.270 nan 0.000 0.449 46 R N 0.781 121.298 120.500 0.028 0.000 2.241 46 R HA -0.152 4.189 4.340 0.002 0.000 0.224 46 R C 1.293 177.637 176.300 0.074 0.000 1.101 46 R CA 1.443 57.572 56.100 0.048 0.000 0.995 46 R CB -0.171 30.136 30.300 0.011 0.000 0.870 46 R HN 0.332 nan 8.270 nan 0.000 0.463 47 Q N 0.388 120.225 119.800 0.061 0.000 2.392 47 Q HA 0.230 4.571 4.340 0.002 0.000 0.203 47 Q C 0.340 176.355 176.000 0.024 0.000 0.917 47 Q CA 0.325 56.150 55.803 0.037 0.000 0.939 47 Q CB 1.195 29.943 28.738 0.017 0.000 1.063 47 Q HN 0.585 nan 8.270 nan 0.000 0.516 48 G N -0.709 108.136 108.800 0.075 0.000 2.331 48 G HA2 0.086 4.048 3.960 0.002 0.000 0.402 48 G HA3 0.086 4.048 3.960 0.002 0.000 0.402 48 G C -0.366 174.456 174.900 -0.130 0.000 1.275 48 G CA -0.626 44.409 45.100 -0.109 0.000 1.003 48 G HN 0.104 nan 8.290 nan 0.000 0.500 49 G N -0.291 108.257 108.800 -0.421 0.000 4.379 49 G HA2 0.494 4.455 3.960 0.002 0.000 0.290 49 G HA3 0.494 4.455 3.960 0.002 0.000 0.290 49 G C 0.460 175.284 174.900 -0.126 0.000 1.065 49 G CA -0.159 44.807 45.100 -0.223 0.000 0.833 49 G HN 0.629 nan 8.290 nan 0.000 0.512 50 R N 0.465 120.917 120.500 -0.080 0.000 2.619 50 R HA 0.019 4.360 4.340 0.002 0.000 0.268 50 R C 0.788 177.145 176.300 0.096 0.000 0.990 50 R CA -0.097 56.001 56.100 -0.003 0.000 1.092 50 R CB 0.579 30.897 30.300 0.030 0.000 0.935 50 R HN 0.101 nan 8.270 nan 0.000 0.415 51 N N 0.655 119.398 118.700 0.073 0.000 2.270 51 N HA -0.058 4.683 4.740 0.002 0.000 0.181 51 N C 0.096 175.680 175.510 0.124 0.000 1.016 51 N CA 0.858 53.969 53.050 0.102 0.000 0.870 51 N CB 0.263 38.772 38.487 0.036 0.000 0.979 51 N HN 0.190 nan 8.380 nan 0.000 0.431 52 V N 2.879 122.843 119.914 0.083 0.000 2.347 52 V HA 0.399 4.520 4.120 0.002 0.000 0.280 52 V C -0.500 175.647 176.094 0.089 0.000 1.021 52 V CA -0.674 61.622 62.300 -0.006 0.000 0.847 52 V CB 0.365 32.172 31.823 -0.028 0.000 0.990 52 V HN 0.113 nan 8.190 nan 0.000 0.444 53 F N 3.754 123.698 119.950 -0.009 0.000 2.664 53 F HA 0.824 5.352 4.527 0.002 0.000 0.317 53 F C -1.008 174.791 175.800 -0.002 0.000 1.108 53 F CA -1.551 56.446 58.000 -0.005 0.000 0.957 53 F CB 1.440 40.438 39.000 -0.003 0.000 1.365 53 F HN 0.216 nan 8.300 nan 0.000 0.475 54 I N 1.649 122.370 120.570 0.252 0.000 2.412 54 I HA 0.338 4.509 4.170 0.002 0.000 0.296 54 I C 0.112 176.390 176.117 0.268 0.000 0.987 54 I CA -1.052 60.329 61.300 0.135 0.000 1.180 54 I CB 2.230 40.281 38.000 0.085 0.000 1.340 54 I HN 0.860 nan 8.210 nan 0.000 0.455 55 T N 3.564 118.221 114.554 0.171 0.000 2.939 55 T HA 0.075 4.426 4.350 0.002 0.000 0.312 55 T C -2.204 172.574 174.700 0.131 0.000 1.064 55 T CA -0.871 61.339 62.100 0.183 0.000 1.136 55 T CB 0.061 68.985 68.868 0.095 0.000 1.035 55 T HN 0.290 nan 8.240 nan 0.000 0.538 56 P HA 0.127 nan 4.420 nan 0.000 0.302 56 P C 0.638 177.964 177.300 0.044 0.000 1.301 56 P CA -0.404 62.730 63.100 0.056 0.000 0.770 56 P CB 0.210 31.927 31.700 0.030 0.000 1.458 57 R N -2.761 117.757 120.500 0.030 0.000 3.946 57 R HA -0.195 4.147 4.340 0.002 0.000 0.329 57 R C 0.176 176.493 176.300 0.028 0.000 1.209 57 R CA 1.489 57.604 56.100 0.025 0.000 0.909 57 R CB -2.748 27.563 30.300 0.018 0.000 1.355 57 R HN 0.769 nan 8.270 nan 0.000 0.539 58 K N -2.219 118.202 120.400 0.035 0.000 2.556 58 K HA 0.500 4.821 4.320 0.002 0.000 0.289 58 K C 0.174 176.799 176.600 0.041 0.000 1.040 58 K CA -0.612 55.696 56.287 0.035 0.000 0.894 58 K CB 1.558 34.078 32.500 0.033 0.000 1.547 58 K HN -0.224 nan 8.250 nan 0.000 0.417 59 E N -0.377 119.846 120.200 0.039 0.000 4.277 59 E HA -0.252 4.099 4.350 0.002 0.000 0.189 59 E C -0.324 176.303 176.600 0.044 0.000 1.264 59 E CA 2.479 58.904 56.400 0.042 0.000 2.321 59 E CB -1.316 28.412 29.700 0.046 0.000 1.841 59 E HN 0.891 nan 8.360 nan 0.000 0.373 60 D N 0.018 120.445 120.400 0.044 0.000 3.344 60 D HA 0.306 4.947 4.640 0.002 0.000 0.308 60 D C 0.098 176.423 176.300 0.042 0.000 1.356 60 D CA 0.184 54.212 54.000 0.046 0.000 0.998 60 D CB 0.419 41.244 40.800 0.041 0.000 1.370 60 D HN -0.020 nan 8.370 nan 0.000 0.610 61 D N 0.325 120.745 120.400 0.034 0.000 3.307 61 D HA -0.204 4.437 4.640 0.002 0.000 0.197 61 D C -0.715 175.608 176.300 0.038 0.000 1.363 61 D CA 1.273 55.286 54.000 0.022 0.000 1.100 61 D CB -0.524 40.280 40.800 0.006 0.000 0.616 61 D HN 0.616 nan 8.370 nan 0.000 0.719 62 K N -1.812 118.606 120.400 0.030 0.000 6.320 62 K HA -0.007 4.314 4.320 0.002 0.000 0.744 62 K C -1.198 175.439 176.600 0.061 0.000 1.766 62 K CA 0.094 56.413 56.287 0.054 0.000 1.669 62 K CB -0.989 31.562 32.500 0.086 0.000 2.014 62 K HN 0.251 nan 8.250 nan 0.000 0.322 63 V N 3.003 122.943 119.914 0.044 0.000 2.364 63 V HA 0.120 4.241 4.120 0.002 0.000 0.272 63 V C 0.653 176.818 176.094 0.118 0.000 1.036 63 V CA -0.252 62.078 62.300 0.049 0.000 0.880 63 V CB 1.366 33.173 31.823 -0.027 0.000 0.991 63 V HN 0.526 nan 8.190 nan 0.000 0.460 64 E N 5.536 125.818 120.200 0.136 0.000 2.044 64 E HA 0.341 4.692 4.350 0.002 0.000 0.282 64 E C -0.657 176.060 176.600 0.195 0.000 1.031 64 E CA -0.493 56.010 56.400 0.172 0.000 0.824 64 E CB 0.686 30.517 29.700 0.219 0.000 1.076 64 E HN 0.634 nan 8.360 nan 0.000 0.395 65 I N 4.587 125.287 120.570 0.217 0.000 2.396 65 I HA -0.004 4.168 4.170 0.002 0.000 0.289 65 I C 1.616 177.828 176.117 0.157 0.000 1.056 65 I CA 0.066 61.501 61.300 0.225 0.000 1.365 65 I CB 1.146 39.303 38.000 0.263 0.000 1.407 65 I HN 0.601 nan 8.210 nan 0.000 0.509 66 T N 0.439 115.065 114.554 0.119 0.000 3.037 66 T HA 0.167 4.518 4.350 0.002 0.000 0.251 66 T C 0.540 175.283 174.700 0.071 0.000 1.079 66 T CA 0.208 62.359 62.100 0.085 0.000 1.067 66 T CB 0.140 69.041 68.868 0.056 0.000 0.948 66 T HN 0.656 nan 8.240 nan 0.000 0.496 67 S N -1.571 114.166 115.700 0.062 0.000 2.636 67 S HA 0.586 5.057 4.470 0.002 0.000 0.268 67 S C 0.735 175.354 174.600 0.032 0.000 1.159 67 S CA -0.199 58.030 58.200 0.048 0.000 0.815 67 S CB 0.912 64.125 63.200 0.022 0.000 1.130 67 S HN 1.253 nan 8.310 nan 0.000 0.471 68 G N -0.870 107.951 108.800 0.034 0.000 2.184 68 G HA2 -0.152 3.809 3.960 0.002 0.000 0.264 68 G HA3 -0.152 3.809 3.960 0.002 0.000 0.264 68 G C -0.102 174.836 174.900 0.062 0.000 0.975 68 G CA 0.215 45.327 45.100 0.019 0.000 0.642 68 G HN 1.519 nan 8.290 nan 0.000 0.536 69 V N -0.044 119.943 119.914 0.121 0.000 2.709 69 V HA 0.800 4.921 4.120 0.002 0.000 0.308 69 V C -0.928 175.340 176.094 0.291 0.000 1.062 69 V CA -0.856 61.553 62.300 0.181 0.000 0.901 69 V CB 2.100 34.021 31.823 0.162 0.000 1.003 69 V HN 0.545 nan 8.190 nan 0.000 0.425 70 F N 2.996 123.027 119.950 0.136 0.000 2.585 70 F HA 0.501 5.028 4.527 0.001 0.000 0.319 70 F C 0.460 176.371 175.800 0.185 0.000 1.165 70 F CA -0.744 57.336 58.000 0.133 0.000 0.949 70 F CB 1.480 40.542 39.000 0.104 0.000 1.218 70 F HN 0.794 nan 8.300 nan 0.000 0.453 71 E N 4.782 124.701 120.200 -0.470 0.000 2.297 71 E HA -0.274 4.078 4.350 0.002 0.000 0.228 71 E C -0.551 176.057 176.600 0.014 0.000 1.213 71 E CA 0.999 57.201 56.400 -0.330 0.000 0.712 71 E CB -1.054 28.319 29.700 -0.546 0.000 1.202 71 E HN 0.806 nan 8.360 nan 0.000 0.376 72 D N -2.807 117.627 120.400 0.056 0.000 3.041 72 D HA -0.219 4.422 4.640 0.002 0.000 0.220 72 D C -0.306 175.861 176.300 -0.221 0.000 1.157 72 D CA 1.428 55.442 54.000 0.023 0.000 0.876 72 D CB -1.450 39.347 40.800 -0.005 0.000 1.107 72 D HN 0.260 nan 8.370 nan 0.000 0.422 73 F N 0.618 120.607 119.950 0.065 0.000 2.563 73 F HA 0.327 4.856 4.527 0.004 0.000 0.316 73 F C 0.754 176.610 175.800 0.092 0.000 1.076 73 F CA -0.855 57.185 58.000 0.068 0.000 0.921 73 F CB 1.551 40.594 39.000 0.072 0.000 1.209 73 F HN -0.183 nan 8.300 nan 0.000 0.462 74 S N -0.599 115.255 115.700 0.257 0.000 2.562 74 S HA 0.152 4.623 4.470 0.002 0.000 0.281 74 S C 0.833 175.543 174.600 0.184 0.000 1.333 74 S CA 0.111 58.411 58.200 0.165 0.000 1.052 74 S CB 1.045 64.317 63.200 0.119 0.000 0.884 74 S HN 0.836 nan 8.310 nan 0.000 0.506 75 T N -1.460 113.175 114.554 0.135 0.000 3.037 75 T HA 0.448 4.800 4.350 0.002 0.000 0.251 75 T C 1.507 176.249 174.700 0.070 0.000 1.079 75 T CA 0.456 62.624 62.100 0.113 0.000 1.067 75 T CB -0.425 68.497 68.868 0.091 0.000 0.948 75 T HN 1.834 nan 8.240 nan 0.000 0.496 76 G N 1.332 110.169 108.800 0.062 0.000 2.195 76 G HA2 -0.201 3.761 3.960 0.002 0.000 0.224 76 G HA3 -0.201 3.761 3.960 0.002 0.000 0.224 76 G C 0.346 175.266 174.900 0.034 0.000 0.990 76 G CA 0.264 45.397 45.100 0.056 0.000 0.639 76 G HN 1.101 nan 8.290 nan 0.000 0.514 77 T N -0.998 113.567 114.554 0.018 0.000 2.897 77 T HA 0.683 5.034 4.350 0.002 0.000 0.278 77 T C -2.663 172.022 174.700 -0.025 0.000 0.981 77 T CA -1.623 60.475 62.100 -0.003 0.000 0.973 77 T CB 2.003 70.870 68.868 -0.002 0.000 1.092 77 T HN 0.026 nan 8.240 nan 0.000 0.543 78 P HA 0.233 nan 4.420 nan 0.000 0.265 78 P C -0.714 176.544 177.300 -0.071 0.000 1.193 78 P CA 0.034 63.096 63.100 -0.064 0.000 0.765 78 P CB 0.118 31.782 31.700 -0.060 0.000 0.823 79 I N 2.926 123.428 120.570 -0.114 0.000 2.310 79 I HA 0.279 4.451 4.170 0.002 0.000 0.287 79 I C 1.072 177.133 176.117 -0.094 0.000 1.073 79 I CA -0.163 61.050 61.300 -0.145 0.000 1.216 79 I CB 0.791 38.568 38.000 -0.372 0.000 1.415 79 I HN 0.348 nan 8.210 nan 0.000 0.480 80 G N 6.316 115.074 108.800 -0.070 0.000 2.377 80 G HA2 0.617 4.578 3.960 0.002 0.000 0.299 80 G HA3 0.617 4.578 3.960 0.002 0.000 0.299 80 G C -0.880 174.000 174.900 -0.033 0.000 1.150 80 G CA -0.207 44.806 45.100 -0.145 0.000 0.847 80 G HN 0.529 nan 8.290 nan 0.000 0.501 81 F N -0.261 119.628 119.950 -0.102 0.000 2.613 81 F HA 0.794 5.322 4.527 0.002 0.000 0.310 81 F C -1.230 174.467 175.800 -0.171 0.000 1.085 81 F CA -1.793 56.161 58.000 -0.076 0.000 0.945 81 F CB 1.531 40.535 39.000 0.007 0.000 1.298 81 F HN 0.346 nan 8.300 nan 0.000 0.455 82 L N 3.082 124.345 121.223 0.066 0.000 2.370 82 L HA 0.683 5.024 4.340 0.002 0.000 0.266 82 L C -0.968 175.770 176.870 -0.221 0.000 1.002 82 L CA -0.892 53.845 54.840 -0.173 0.000 0.818 82 L CB 2.514 44.439 42.059 -0.224 0.000 1.325 82 L HN 0.662 nan 8.230 nan 0.000 0.418 83 I N 1.641 122.021 120.570 -0.317 0.000 2.466 83 I HA 0.391 4.562 4.170 0.002 0.000 0.289 83 I C -0.605 175.284 176.117 -0.379 0.000 1.026 83 I CA -0.659 60.479 61.300 -0.269 0.000 1.078 83 I CB 1.666 39.634 38.000 -0.054 0.000 1.249 83 I HN 0.522 nan 8.210 nan 0.000 0.429 84 H N 5.554 124.643 119.070 0.031 0.000 2.544 84 H HA 0.630 5.187 4.556 0.002 0.000 0.342 84 H C -0.671 174.672 175.328 0.025 0.000 1.185 84 H CA -0.700 55.362 56.048 0.023 0.000 1.264 84 H CB 1.943 31.718 29.762 0.021 0.000 1.607 84 H HN 0.677 nan 8.280 nan 0.000 0.550 85 N N -0.213 118.577 118.700 0.150 0.000 3.373 85 N HA 0.027 4.769 4.740 0.002 0.000 0.275 85 N C -1.536 174.018 175.510 0.074 0.000 1.489 85 N CA -0.671 52.434 53.050 0.092 0.000 0.872 85 N CB 1.821 40.350 38.487 0.069 0.000 1.555 85 N HN 0.699 nan 8.380 nan 0.000 0.500 86 Q N -1.164 118.672 119.800 0.059 0.000 3.244 86 Q HA -0.221 4.120 4.340 0.002 0.000 0.024 86 Q C -0.768 175.255 176.000 0.039 0.000 1.715 86 Q CA 1.012 56.843 55.803 0.048 0.000 0.237 86 Q CB -0.233 28.534 28.738 0.048 0.000 0.588 86 Q HN 0.912 nan 8.270 nan 0.000 0.322 87 R N 0.620 121.139 120.500 0.031 0.000 2.841 87 R HA 0.865 5.206 4.340 0.002 0.000 0.094 87 R C -1.178 175.131 176.300 0.016 0.000 0.721 87 R CA -0.010 56.102 56.100 0.021 0.000 0.544 87 R CB -0.180 30.132 30.300 0.019 0.000 0.458 87 R HN 0.720 nan 8.270 nan 0.000 0.334 88 A N 1.380 124.207 122.820 0.012 0.000 2.386 88 A HA 0.870 5.191 4.320 0.002 0.000 0.311 88 A C -1.214 176.374 177.584 0.005 0.000 1.068 88 A CA -0.376 51.666 52.037 0.007 0.000 0.743 88 A CB 1.286 20.289 19.000 0.004 0.000 1.258 88 A HN 0.777 nan 8.150 nan 0.000 0.429 89 R N 0.078 120.578 120.500 0.001 0.000 1.134 89 R HA -0.026 4.315 4.340 0.002 0.000 0.422 89 R C -0.671 175.627 176.300 -0.003 0.000 1.353 89 R CA 1.188 57.285 56.100 -0.006 0.000 1.224 89 R CB -2.303 27.994 30.300 -0.007 0.000 3.509 89 R HN 2.484 nan 8.270 nan 0.000 0.499 90 S N 1.298 116.989 115.700 -0.016 0.000 2.973 90 S HA 0.780 5.252 4.470 0.002 0.000 0.317 90 S C 0.307 174.871 174.600 -0.060 0.000 1.196 90 S CA -0.322 57.869 58.200 -0.015 0.000 0.894 90 S CB 1.173 64.374 63.200 0.001 0.000 1.292 90 S HN 0.852 nan 8.310 nan 0.000 0.614 91 K N 0.702 121.047 120.400 -0.091 0.000 2.143 91 K HA 0.587 4.909 4.320 0.002 0.000 0.209 91 K C -0.218 176.139 176.600 -0.406 0.000 1.042 91 K CA 0.701 56.841 56.287 -0.245 0.000 1.000 91 K CB -0.437 31.890 32.500 -0.290 0.000 1.134 91 K HN 0.570 nan 8.250 nan 0.000 0.456 92 D N -2.813 117.112 120.400 -0.793 0.000 4.199 92 D HA 0.141 4.782 4.640 0.002 0.000 0.160 92 D C -1.008 174.965 176.300 -0.545 0.000 1.723 92 D CA -0.320 53.317 54.000 -0.605 0.000 1.124 92 D CB -0.236 40.241 40.800 -0.538 0.000 2.455 92 D HN 0.316 nan 8.370 nan 0.000 0.420 93 Y N 1.130 121.386 120.300 -0.073 0.000 2.852 93 Y HA 0.034 4.585 4.550 0.002 0.000 0.103 93 Y C -1.109 174.762 175.900 -0.050 0.000 1.903 93 Y CA 0.127 58.174 58.100 -0.089 0.000 1.090 93 Y CB -1.420 36.986 38.460 -0.090 0.000 1.730 93 Y HN 0.074 nan 8.280 nan 0.000 0.315 94 D N 2.526 122.954 120.400 0.047 0.000 2.625 94 D HA 0.333 4.974 4.640 0.002 0.000 0.203 94 D C -1.172 175.131 176.300 0.005 0.000 1.230 94 D CA -0.937 53.079 54.000 0.026 0.000 0.784 94 D CB 0.984 41.790 40.800 0.010 0.000 1.936 94 D HN 0.362 nan 8.370 nan 0.000 0.522 95 N N 1.996 120.701 118.700 0.008 0.000 2.999 95 N HA 0.235 4.977 4.740 0.002 0.000 0.244 95 N C -0.464 175.047 175.510 0.001 0.000 1.106 95 N CA -0.452 52.600 53.050 0.003 0.000 1.018 95 N CB 1.795 40.288 38.487 0.008 0.000 1.600 95 N HN 0.587 nan 8.380 nan 0.000 0.621 96 I N 0.972 121.538 120.570 -0.007 0.000 7.474 96 I HA -0.308 3.864 4.170 0.002 0.000 0.126 96 I C 0.045 176.154 176.117 -0.013 0.000 1.805 96 I CA 0.832 62.123 61.300 -0.015 0.000 2.128 96 I CB -0.782 37.209 38.000 -0.014 0.000 3.592 96 I HN 0.430 nan 8.210 nan 0.000 0.196 97 K N 3.638 124.030 120.400 -0.013 0.000 3.165 97 K HA 0.241 4.562 4.320 0.002 0.000 0.259 97 K C 0.705 177.303 176.600 -0.005 0.000 1.282 97 K CA -0.134 56.156 56.287 0.004 0.000 1.259 97 K CB 0.063 32.564 32.500 0.002 0.000 1.546 97 K HN 0.406 nan 8.250 nan 0.000 0.384 98 N N 1.356 120.040 118.700 -0.027 0.000 2.305 98 N HA 0.087 4.829 4.740 0.002 0.000 0.248 98 N C -0.894 174.527 175.510 -0.147 0.000 1.290 98 N CA 0.002 53.009 53.050 -0.071 0.000 0.873 98 N CB 0.742 39.166 38.487 -0.106 0.000 1.261 98 N HN 0.164 nan 8.380 nan 0.000 0.504 99 L N -2.602 118.554 121.223 -0.112 0.000 2.256 99 L HA 0.746 5.088 4.340 0.002 0.000 0.261 99 L C -0.570 176.166 176.870 -0.224 0.000 1.022 99 L CA -0.992 53.680 54.840 -0.280 0.000 0.828 99 L CB 0.005 41.980 42.059 -0.141 0.000 1.374 99 L HN -0.278 nan 8.230 nan 0.000 0.436 100 F N 0.391 120.337 119.950 -0.007 0.000 2.390 100 F HA 0.574 5.102 4.527 0.002 0.000 0.361 100 F C 0.645 176.428 175.800 -0.029 0.000 1.124 100 F CA -0.503 57.464 58.000 -0.055 0.000 1.149 100 F CB 0.388 39.420 39.000 0.053 0.000 1.160 100 F HN 0.336 nan 8.300 nan 0.000 0.501 101 R N 4.140 124.711 120.500 0.118 0.000 2.401 101 R HA 0.221 4.563 4.340 0.002 0.000 0.299 101 R C -2.396 174.013 176.300 0.182 0.000 1.064 101 R CA -1.565 54.594 56.100 0.099 0.000 1.000 101 R CB 0.022 30.293 30.300 -0.048 0.000 0.973 101 R HN 0.278 nan 8.270 nan 0.000 0.438 102 P HA -0.105 nan 4.420 nan 0.000 0.266 102 P C 0.050 177.403 177.300 0.088 0.000 1.195 102 P CA 0.573 63.722 63.100 0.082 0.000 0.768 102 P CB 0.847 32.575 31.700 0.046 0.000 0.838 103 S N -0.580 115.130 115.700 0.015 0.000 3.261 103 S HA -0.210 4.261 4.470 0.002 0.000 0.287 103 S C 0.273 174.804 174.600 -0.116 0.000 1.281 103 S CA 1.015 59.185 58.200 -0.049 0.000 1.053 103 S CB -2.040 61.115 63.200 -0.074 0.000 1.251 103 S HN 0.657 nan 8.310 nan 0.000 0.659 104 H N -1.031 118.052 119.070 0.022 0.000 2.615 104 H HA 0.711 5.268 4.556 0.002 0.000 0.346 104 H C 0.929 176.294 175.328 0.061 0.000 1.200 104 H CA 0.191 56.267 56.048 0.047 0.000 1.264 104 H CB 1.055 30.841 29.762 0.040 0.000 1.699 104 H HN 0.134 nan 8.280 nan 0.000 0.567 105 A N 0.618 123.592 122.820 0.257 0.000 2.206 105 A HA -0.089 4.233 4.320 0.002 0.000 0.211 105 A C 1.266 179.001 177.584 0.253 0.000 1.158 105 A CA 0.721 52.903 52.037 0.241 0.000 0.761 105 A CB -0.352 18.878 19.000 0.383 0.000 0.801 105 A HN 0.748 nan 8.150 nan 0.000 0.473 106 D N -0.019 120.435 120.400 0.091 0.000 2.160 106 D HA -0.256 4.386 4.640 0.002 0.000 0.189 106 D C 1.459 177.669 176.300 -0.150 0.000 1.003 106 D CA 1.713 55.500 54.000 -0.355 0.000 0.846 106 D CB -0.600 39.857 40.800 -0.572 0.000 0.949 106 D HN 0.522 nan 8.370 nan 0.000 0.446 107 F N 1.522 121.283 119.950 -0.316 0.000 2.095 107 F HA -0.257 4.272 4.527 0.002 0.000 0.298 107 F C 2.578 178.308 175.800 -0.117 0.000 1.104 107 F CA 2.527 60.155 58.000 -0.619 0.000 1.232 107 F CB -0.617 38.026 39.000 -0.595 0.000 0.987 107 F HN 0.054 nan 8.300 nan 0.000 0.475 108 T N -2.413 112.153 114.554 0.019 0.000 2.812 108 T HA -0.220 4.132 4.350 0.002 0.000 0.264 108 T C 1.848 176.513 174.700 -0.059 0.000 1.042 108 T CA 1.434 63.487 62.100 -0.078 0.000 1.140 108 T CB -1.241 67.571 68.868 -0.093 0.000 0.870 108 T HN 0.330 nan 8.240 nan 0.000 0.445 109 Y N 0.700 121.069 120.300 0.115 0.000 2.181 109 Y HA 0.049 4.600 4.550 0.002 0.000 0.288 109 Y C 2.189 178.253 175.900 0.274 0.000 1.146 109 Y CA 0.758 59.004 58.100 0.243 0.000 1.164 109 Y CB -0.798 37.873 38.460 0.353 0.000 0.982 109 Y HN 0.278 nan 8.280 nan 0.000 0.515 110 F N -0.077 120.057 119.950 0.306 0.000 2.102 110 F HA -0.230 4.298 4.527 0.002 0.000 0.298 110 F C 2.271 178.044 175.800 -0.045 0.000 1.105 110 F CA 2.056 60.194 58.000 0.230 0.000 1.239 110 F CB -0.688 38.498 39.000 0.309 0.000 0.991 110 F HN 0.079 nan 8.300 nan 0.000 0.474 111 H N -0.414 118.518 119.070 -0.230 0.000 2.389 111 H HA -0.075 4.483 4.556 0.002 0.000 0.299 111 H C 2.278 177.413 175.328 -0.322 0.000 1.081 111 H CA 1.890 57.709 56.048 -0.382 0.000 1.345 111 H CB -0.147 29.354 29.762 -0.435 0.000 1.393 111 H HN 0.228 nan 8.280 nan 0.000 0.520 112 K N -0.164 120.123 120.400 -0.188 0.000 2.031 112 K HA -0.133 4.188 4.320 0.002 0.000 0.205 112 K C 0.728 177.071 176.600 -0.428 0.000 1.049 112 K CA 1.435 57.497 56.287 -0.375 0.000 0.939 112 K CB 0.123 32.273 32.500 -0.583 0.000 0.717 112 K HN 0.292 nan 8.250 nan 0.000 0.438 113 Y N -1.037 119.248 120.300 -0.026 0.000 2.442 113 Y HA 0.272 4.824 4.550 0.002 0.000 0.250 113 Y C 1.321 177.154 175.900 -0.112 0.000 1.113 113 Y CA 0.204 58.290 58.100 -0.024 0.000 1.273 113 Y CB 0.933 39.436 38.460 0.071 0.000 1.138 113 Y HN 0.341 nan 8.280 nan 0.000 0.522 114 G N 1.482 110.190 108.800 -0.153 0.000 2.175 114 G HA2 -0.334 3.628 3.960 0.002 0.000 0.265 114 G HA3 -0.334 3.628 3.960 0.002 0.000 0.265 114 G C 0.070 174.873 174.900 -0.161 0.000 0.979 114 G CA 0.654 45.515 45.100 -0.398 0.000 0.663 114 G HN 0.415 nan 8.290 nan 0.000 0.533 115 I N -1.980 118.621 120.570 0.052 0.000 2.378 115 I HA 0.895 5.067 4.170 0.002 0.000 0.291 115 I C -0.069 176.138 176.117 0.150 0.000 0.992 115 I CA -2.382 58.972 61.300 0.089 0.000 1.154 115 I CB 1.459 39.480 38.000 0.034 0.000 1.315 115 I HN -0.054 nan 8.210 nan 0.000 0.448 116 R N 3.564 124.094 120.500 0.050 0.000 2.298 116 R HA 0.469 4.810 4.340 0.002 0.000 0.310 116 R C -0.197 175.812 176.300 -0.486 0.000 1.068 116 R CA -0.127 55.777 56.100 -0.326 0.000 0.957 116 R CB 0.438 30.546 30.300 -0.321 0.000 1.003 116 R HN 0.869 nan 8.270 nan 0.000 0.454 117 D N 0.984 120.931 120.400 -0.755 0.000 2.204 117 D HA 0.032 4.673 4.640 0.002 0.000 0.337 117 D C -0.664 175.411 176.300 -0.375 0.000 1.054 117 D CA -0.176 53.556 54.000 -0.447 0.000 0.869 117 D CB 0.183 40.841 40.800 -0.237 0.000 1.548 117 D HN 0.346 nan 8.370 nan 0.000 0.530 118 F N 1.629 121.564 119.950 -0.025 0.000 2.408 118 F HA 0.284 4.812 4.527 0.002 0.000 0.361 118 F C 1.198 176.973 175.800 -0.042 0.000 1.108 118 F CA -0.313 57.676 58.000 -0.018 0.000 0.982 118 F CB -0.417 38.611 39.000 0.046 0.000 0.980 118 F HN -0.184 nan 8.300 nan 0.000 0.557 119 R N 2.221 122.736 120.500 0.025 0.000 2.138 119 R HA 0.772 5.113 4.340 0.002 0.000 0.129 119 R C 1.150 177.477 176.300 0.045 0.000 1.410 119 R CA 0.114 56.209 56.100 -0.008 0.000 1.523 119 R CB -0.474 29.786 30.300 -0.068 0.000 1.468 119 R HN 0.655 nan 8.270 nan 0.000 0.550 120 G N -2.323 106.508 108.800 0.050 0.000 2.940 120 G HA2 0.394 4.355 3.960 0.002 0.000 0.164 120 G HA3 0.394 4.355 3.960 0.002 0.000 0.164 120 G C -0.113 174.838 174.900 0.086 0.000 1.326 120 G CA -0.436 44.707 45.100 0.071 0.000 1.020 120 G HN 0.832 nan 8.290 nan 0.000 0.586 121 G N -1.434 107.421 108.800 0.093 0.000 2.249 121 G HA2 0.256 4.218 3.960 0.002 0.000 0.273 121 G HA3 0.256 4.218 3.960 0.002 0.000 0.273 121 G C 1.411 176.368 174.900 0.095 0.000 1.036 121 G CA 1.207 46.363 45.100 0.094 0.000 0.824 121 G HN 2.428 nan 8.290 nan 0.000 0.504 122 G N -0.051 108.806 108.800 0.096 0.000 2.179 122 G HA2 -0.098 3.864 3.960 0.002 0.000 0.257 122 G HA3 -0.098 3.864 3.960 0.002 0.000 0.257 122 G C 1.084 176.056 174.900 0.119 0.000 1.010 122 G CA 1.471 46.635 45.100 0.107 0.000 0.736 122 G HN 2.528 nan 8.290 nan 0.000 0.513 123 R N -2.702 117.860 120.500 0.103 0.000 2.248 123 R HA -0.323 4.019 4.340 0.002 0.000 0.154 123 R C 1.246 177.614 176.300 0.114 0.000 0.881 123 R CA 3.316 59.484 56.100 0.114 0.000 1.877 123 R CB -1.722 28.666 30.300 0.146 0.000 0.832 123 R HN 1.961 nan 8.270 nan 0.000 0.665 124 S N -2.604 113.170 115.700 0.122 0.000 7.230 124 S HA 0.074 4.545 4.470 0.002 0.000 0.054 124 S C 0.581 175.251 174.600 0.117 0.000 1.493 124 S CA 1.666 59.934 58.200 0.113 0.000 1.010 124 S CB -0.611 62.656 63.200 0.111 0.000 1.130 124 S HN 0.914 nan 8.310 nan 0.000 0.543 125 S N 1.843 117.622 115.700 0.132 0.000 4.157 125 S HA -0.405 4.066 4.470 0.002 0.000 0.538 125 S C 1.771 176.434 174.600 0.106 0.000 1.476 125 S CA 3.197 61.473 58.200 0.126 0.000 3.851 125 S CB -1.961 61.315 63.200 0.127 0.000 1.659 125 S HN 1.886 nan 8.310 nan 0.000 0.454 126 A N 1.644 124.519 122.820 0.093 0.000 1.997 126 A HA -0.245 4.077 4.320 0.002 0.000 0.221 126 A C 2.043 179.672 177.584 0.076 0.000 1.172 126 A CA 2.449 54.532 52.037 0.077 0.000 0.645 126 A CB -0.672 18.368 19.000 0.068 0.000 0.813 126 A HN 0.607 nan 8.150 nan 0.000 0.454 127 R N -0.914 119.636 120.500 0.083 0.000 2.088 127 R HA -0.126 4.215 4.340 0.002 0.000 0.232 127 R C 2.235 178.586 176.300 0.085 0.000 1.136 127 R CA 1.444 57.591 56.100 0.078 0.000 0.926 127 R CB -0.368 29.982 30.300 0.083 0.000 0.837 127 R HN 0.429 nan 8.270 nan 0.000 0.429 128 E N 0.536 120.794 120.200 0.097 0.000 2.085 128 E HA -0.123 4.228 4.350 0.002 0.000 0.194 128 E C 2.076 178.738 176.600 0.102 0.000 0.994 128 E CA 1.298 57.762 56.400 0.106 0.000 0.801 128 E CB -0.159 29.611 29.700 0.116 0.000 0.743 128 E HN 0.184 nan 8.360 nan 0.000 0.453 129 S N 0.546 116.302 115.700 0.094 0.000 2.400 129 S HA -0.143 4.328 4.470 0.002 0.000 0.232 129 S C 1.958 176.597 174.600 0.065 0.000 1.025 129 S CA 0.967 59.217 58.200 0.082 0.000 0.993 129 S CB -0.104 63.143 63.200 0.078 0.000 0.808 129 S HN 0.405 nan 8.310 nan 0.000 0.478 130 A N 1.503 124.362 122.820 0.064 0.000 1.929 130 A HA 0.010 4.331 4.320 0.002 0.000 0.216 130 A C 1.950 179.573 177.584 0.066 0.000 1.176 130 A CA 0.871 52.936 52.037 0.045 0.000 0.628 130 A CB -0.410 18.616 19.000 0.044 0.000 0.816 130 A HN 0.400 nan 8.150 nan 0.000 0.444 131 I N -0.165 120.482 120.570 0.129 0.000 2.252 131 I HA -0.166 4.005 4.170 0.002 0.000 0.245 131 I C 2.537 178.778 176.117 0.206 0.000 1.102 131 I CA 1.348 62.799 61.300 0.251 0.000 1.385 131 I CB -1.257 36.874 38.000 0.218 0.000 1.064 131 I HN 0.350 nan 8.210 nan 0.000 0.414 132 R N 0.084 120.663 120.500 0.132 0.000 2.075 132 R HA -0.081 4.260 4.340 0.002 0.000 0.232 132 R C 2.355 178.685 176.300 0.049 0.000 1.126 132 R CA 1.011 57.174 56.100 0.104 0.000 0.963 132 R CB -0.460 29.893 30.300 0.089 0.000 0.858 132 R HN 0.156 nan 8.270 nan 0.000 0.435 133 V N 1.104 121.026 119.914 0.013 0.000 2.358 133 V HA -0.234 3.887 4.120 0.002 0.000 0.246 133 V C 2.407 178.433 176.094 -0.114 0.000 1.047 133 V CA 1.931 64.206 62.300 -0.043 0.000 1.035 133 V CB -0.682 31.114 31.823 -0.045 0.000 0.658 133 V HN 0.418 nan 8.190 nan 0.000 0.452 134 A N 0.208 122.935 122.820 -0.156 0.000 1.858 134 A HA -0.158 4.163 4.320 0.002 0.000 0.216 134 A C 2.462 179.878 177.584 -0.279 0.000 1.190 134 A CA 2.260 54.090 52.037 -0.346 0.000 0.617 134 A CB -0.989 17.656 19.000 -0.591 0.000 0.827 134 A HN 0.571 nan 8.150 nan 0.000 0.443 135 A N -0.570 122.207 122.820 -0.071 0.000 1.908 135 A HA 0.065 4.386 4.320 0.002 0.000 0.218 135 A C 2.427 180.092 177.584 0.135 0.000 1.181 135 A CA 2.065 54.227 52.037 0.208 0.000 0.627 135 A CB -1.479 17.690 19.000 0.281 0.000 0.818 135 A HN 0.851 nan 8.150 nan 0.000 0.445 136 G N -0.640 108.174 108.800 0.025 0.000 2.450 136 G HA2 -0.007 3.955 3.960 0.002 0.000 0.220 136 G HA3 -0.007 3.955 3.960 0.002 0.000 0.220 136 G C 1.675 176.527 174.900 -0.079 0.000 1.130 136 G CA 1.408 46.502 45.100 -0.009 0.000 0.760 136 G HN 0.815 nan 8.290 nan 0.000 0.557 137 A N 0.532 123.229 122.820 -0.205 0.000 1.902 137 A HA 0.121 4.442 4.320 0.002 0.000 0.217 137 A C 2.151 179.523 177.584 -0.352 0.000 1.181 137 A CA 1.311 53.141 52.037 -0.345 0.000 0.623 137 A CB -0.517 18.154 19.000 -0.550 0.000 0.818 137 A HN 0.335 nan 8.150 nan 0.000 0.443 138 F N 0.127 120.006 119.950 -0.118 0.000 2.186 138 F HA -0.052 4.476 4.527 0.002 0.000 0.299 138 F C 2.800 178.569 175.800 -0.051 0.000 1.090 138 F CA 0.875 58.821 58.000 -0.090 0.000 1.307 138 F CB -0.373 38.587 39.000 -0.066 0.000 1.019 138 F HN 0.258 nan 8.300 nan 0.000 0.489 139 A N 0.303 123.203 122.820 0.133 0.000 1.902 139 A HA -0.214 4.107 4.320 0.002 0.000 0.217 139 A C 2.171 179.769 177.584 0.024 0.000 1.181 139 A CA 1.679 53.763 52.037 0.079 0.000 0.623 139 A CB -0.634 18.405 19.000 0.064 0.000 0.818 139 A HN 0.318 nan 8.150 nan 0.000 0.443 140 K N -0.996 119.391 120.400 -0.022 0.000 2.147 140 K HA -0.075 4.247 4.320 0.002 0.000 0.205 140 K C 2.039 178.612 176.600 -0.047 0.000 1.049 140 K CA 1.596 57.854 56.287 -0.048 0.000 0.936 140 K CB -0.269 32.180 32.500 -0.086 0.000 0.722 140 K HN 0.538 nan 8.250 nan 0.000 0.446 141 M N 0.544 120.116 119.600 -0.048 0.000 2.132 141 M HA -0.159 4.322 4.480 0.002 0.000 0.263 141 M C 2.274 178.573 176.300 -0.002 0.000 1.065 141 M CA 1.356 56.632 55.300 -0.040 0.000 1.122 141 M CB -0.260 32.315 32.600 -0.041 0.000 1.365 141 M HN 0.194 nan 8.290 nan 0.000 0.411 142 L N 0.670 121.910 121.223 0.027 0.000 1.994 142 L HA -0.229 4.113 4.340 0.002 0.000 0.208 142 L C 2.269 179.147 176.870 0.013 0.000 1.071 142 L CA 1.490 56.350 54.840 0.035 0.000 0.745 142 L CB -0.273 41.819 42.059 0.056 0.000 0.892 142 L HN 0.269 nan 8.230 nan 0.000 0.431 143 L N -0.281 120.945 121.223 0.005 0.000 2.043 143 L HA -0.282 4.059 4.340 0.002 0.000 0.212 143 L C 2.823 179.683 176.870 -0.017 0.000 1.075 143 L CA 1.685 56.520 54.840 -0.008 0.000 0.752 143 L CB -0.632 41.418 42.059 -0.015 0.000 0.891 143 L HN 0.360 nan 8.230 nan 0.000 0.432 144 R N 0.148 120.635 120.500 -0.022 0.000 2.127 144 R HA -0.174 4.167 4.340 0.002 0.000 0.238 144 R C 2.086 178.376 176.300 -0.016 0.000 1.134 144 R CA 1.135 57.219 56.100 -0.026 0.000 0.975 144 R CB -0.008 30.271 30.300 -0.034 0.000 0.865 144 R HN 0.297 nan 8.270 nan 0.000 0.447 145 E N 0.585 120.781 120.200 -0.008 0.000 2.204 145 E HA -0.175 4.177 4.350 0.002 0.000 0.195 145 E C 1.489 178.083 176.600 -0.009 0.000 0.990 145 E CA 1.365 57.764 56.400 -0.001 0.000 0.821 145 E CB -0.003 29.703 29.700 0.010 0.000 0.750 145 E HN 0.676 nan 8.360 nan 0.000 0.477 146 I N -4.409 116.152 120.570 -0.015 0.000 3.856 146 I HA 0.465 4.636 4.170 0.002 0.000 0.330 146 I C 0.809 176.914 176.117 -0.021 0.000 1.546 146 I CA 0.095 61.382 61.300 -0.021 0.000 1.132 146 I CB 0.460 38.442 38.000 -0.029 0.000 1.157 146 I HN -0.028 nan 8.210 nan 0.000 0.440 147 G N 2.267 111.054 108.800 -0.021 0.000 2.176 147 G HA2 -0.232 3.729 3.960 0.002 0.000 0.252 147 G HA3 -0.232 3.729 3.960 0.002 0.000 0.252 147 G C -0.166 174.717 174.900 -0.029 0.000 1.024 147 G CA 0.212 45.298 45.100 -0.023 0.000 0.755 147 G HN 0.527 nan 8.290 nan 0.000 0.507 148 I N -0.372 120.179 120.570 -0.031 0.000 2.441 148 I HA 0.674 4.845 4.170 0.002 0.000 0.295 148 I C 0.085 176.174 176.117 -0.046 0.000 0.994 148 I CA -1.202 60.076 61.300 -0.037 0.000 1.144 148 I CB 2.035 40.017 38.000 -0.031 0.000 1.314 148 I HN 0.005 nan 8.210 nan 0.000 0.445 149 V N 5.995 125.873 119.914 -0.061 0.000 2.823 149 V HA 0.551 4.672 4.120 0.002 0.000 0.312 149 V C -1.099 174.942 176.094 -0.089 0.000 1.072 149 V CA -0.274 61.982 62.300 -0.074 0.000 0.937 149 V CB 2.041 33.815 31.823 -0.082 0.000 1.013 149 V HN 0.910 nan 8.190 nan 0.000 0.430 150 C N 4.788 124.035 119.300 -0.088 0.000 2.455 150 C HA 0.802 5.263 4.460 0.002 0.000 0.320 150 C C -0.238 174.690 174.990 -0.104 0.000 1.226 150 C CA -0.522 58.441 59.018 -0.091 0.000 1.569 150 C CB 0.890 28.594 27.740 -0.061 0.000 2.200 150 C HN 0.999 nan 8.230 nan 0.000 0.491 151 E N 0.773 120.897 120.200 -0.126 0.000 2.416 151 E HA 0.741 5.092 4.350 0.002 0.000 0.273 151 E C -1.005 175.631 176.600 0.061 0.000 0.935 151 E CA -0.409 55.940 56.400 -0.085 0.000 0.784 151 E CB 2.399 31.939 29.700 -0.267 0.000 1.301 151 E HN 0.799 nan 8.360 nan 0.000 0.454 152 S N -0.474 115.359 115.700 0.222 0.000 2.615 152 S HA 0.930 5.402 4.470 0.002 0.000 0.269 152 S C -0.538 174.130 174.600 0.113 0.000 1.161 152 S CA -0.369 57.968 58.200 0.229 0.000 0.817 152 S CB 2.083 65.310 63.200 0.044 0.000 1.131 152 S HN 0.809 nan 8.310 nan 0.000 0.467 153 G N -0.124 108.662 108.800 -0.024 0.000 2.506 153 G HA2 0.502 4.464 3.960 0.002 0.000 0.292 153 G HA3 0.502 4.464 3.960 0.002 0.000 0.292 153 G C -1.953 172.900 174.900 -0.078 0.000 1.425 153 G CA -0.777 44.256 45.100 -0.112 0.000 0.788 153 G HN 0.689 nan 8.290 nan 0.000 0.490 154 I N 1.583 122.140 120.570 -0.022 0.000 2.331 154 I HA 0.310 4.481 4.170 0.002 0.000 0.292 154 I C 1.243 177.328 176.117 -0.055 0.000 0.998 154 I CA -0.429 60.860 61.300 -0.017 0.000 1.267 154 I CB 1.287 39.303 38.000 0.027 0.000 1.386 154 I HN 0.664 nan 8.210 nan 0.000 0.476 155 I N 1.800 122.328 120.570 -0.070 0.000 4.070 155 I HA 0.384 4.555 4.170 0.002 0.000 0.328 155 I C 0.134 176.257 176.117 0.010 0.000 1.298 155 I CA 0.144 61.420 61.300 -0.038 0.000 1.173 155 I CB 0.441 38.372 38.000 -0.114 0.000 1.051 155 I HN 0.461 nan 8.210 nan 0.000 0.409 156 E N 1.985 122.180 120.200 -0.009 0.000 2.335 156 E HA 0.574 4.925 4.350 0.002 0.000 0.280 156 E C -1.444 175.158 176.600 0.004 0.000 0.918 156 E CA -0.653 55.750 56.400 0.006 0.000 0.765 156 E CB 3.248 32.952 29.700 0.007 0.000 1.218 156 E HN 0.006 nan 8.360 nan 0.000 0.425 157 I N 1.332 121.907 120.570 0.009 0.000 2.534 157 I HA 0.253 4.424 4.170 0.002 0.000 0.286 157 I C 0.800 176.925 176.117 0.012 0.000 1.094 157 I CA -0.196 61.107 61.300 0.005 0.000 1.055 157 I CB 1.097 39.092 38.000 -0.007 0.000 1.225 157 I HN 0.883 nan 8.210 nan 0.000 0.435 158 G N 4.581 113.393 108.800 0.019 0.000 2.321 158 G HA2 -0.113 3.849 3.960 0.002 0.000 0.287 158 G HA3 -0.113 3.849 3.960 0.002 0.000 0.287 158 G C 1.066 175.981 174.900 0.024 0.000 1.018 158 G CA 0.911 46.024 45.100 0.022 0.000 0.855 158 G HN 1.742 nan 8.290 nan 0.000 0.507 159 G N -1.559 107.260 108.800 0.031 0.000 2.199 159 G HA2 -0.266 3.695 3.960 0.002 0.000 0.254 159 G HA3 -0.266 3.695 3.960 0.002 0.000 0.254 159 G C 0.439 175.355 174.900 0.027 0.000 0.982 159 G CA 0.308 45.428 45.100 0.033 0.000 0.632 159 G HN 1.362 nan 8.290 nan 0.000 0.529 160 I N 2.042 122.624 120.570 0.021 0.000 2.308 160 I HA 0.263 4.434 4.170 0.002 0.000 0.293 160 I C 0.580 176.711 176.117 0.023 0.000 1.078 160 I CA -0.185 61.125 61.300 0.017 0.000 1.292 160 I CB 0.689 38.695 38.000 0.010 0.000 1.423 160 I HN 0.024 nan 8.210 nan 0.000 0.493 161 K N 5.357 125.774 120.400 0.028 0.000 2.118 161 K HA 0.695 5.016 4.320 0.002 0.000 0.267 161 K C -0.083 176.543 176.600 0.044 0.000 0.991 161 K CA -0.657 55.655 56.287 0.043 0.000 0.916 161 K CB 1.507 34.038 32.500 0.050 0.000 1.041 161 K HN 0.634 nan 8.250 nan 0.000 0.455 162 A N 2.182 125.051 122.820 0.081 0.000 2.316 162 A HA 0.189 4.511 4.320 0.002 0.000 0.284 162 A C 0.283 177.894 177.584 0.044 0.000 1.115 162 A CA -0.360 51.727 52.037 0.084 0.000 0.812 162 A CB 0.504 19.612 19.000 0.180 0.000 1.064 162 A HN 0.860 nan 8.150 nan 0.000 0.489 163 K N 0.519 120.874 120.400 -0.075 0.000 2.329 163 K HA 0.118 4.439 4.320 0.002 0.000 0.198 163 K C -0.169 176.193 176.600 -0.396 0.000 1.085 163 K CA 0.339 56.526 56.287 -0.168 0.000 0.961 163 K CB 0.184 32.617 32.500 -0.112 0.000 0.971 163 K HN 0.680 nan 8.250 nan 0.000 0.502 164 N N 0.341 118.816 118.700 -0.376 0.000 2.292 164 N HA 0.258 4.999 4.740 0.002 0.000 0.303 164 N C -1.392 173.881 175.510 -0.394 0.000 1.140 164 N CA -0.477 52.294 53.050 -0.464 0.000 0.788 164 N CB 1.360 39.714 38.487 -0.223 0.000 1.361 164 N HN -0.099 nan 8.380 nan 0.000 0.489 165 Y N -0.272 119.997 120.300 -0.052 0.000 2.328 165 Y HA 0.294 4.845 4.550 0.002 0.000 0.336 165 Y C -0.056 175.807 175.900 -0.062 0.000 0.960 165 Y CA -1.107 56.923 58.100 -0.117 0.000 1.134 165 Y CB 1.075 39.469 38.460 -0.110 0.000 1.166 165 Y HN 0.319 nan 8.280 nan 0.000 0.464 166 D N 3.391 123.813 120.400 0.035 0.000 2.446 166 D HA 0.197 4.838 4.640 0.002 0.000 0.251 166 D C 0.024 176.374 176.300 0.084 0.000 1.137 166 D CA -0.334 53.725 54.000 0.098 0.000 0.890 166 D CB 0.385 41.226 40.800 0.067 0.000 1.071 166 D HN 0.371 nan 8.370 nan 0.000 0.528 167 F N 1.951 121.962 119.950 0.101 0.000 2.293 167 F HA -0.050 4.479 4.527 0.002 0.000 0.300 167 F C 2.316 178.152 175.800 0.060 0.000 1.086 167 F CA 0.720 58.760 58.000 0.066 0.000 1.375 167 F CB -0.324 38.691 39.000 0.025 0.000 1.045 167 F HN 0.433 nan 8.300 nan 0.000 0.516 168 N N -0.851 117.990 118.700 0.235 0.000 2.142 168 N HA -0.249 4.492 4.740 0.002 0.000 0.186 168 N C 2.245 177.831 175.510 0.126 0.000 1.023 168 N CA 0.770 53.908 53.050 0.146 0.000 0.852 168 N CB -0.218 38.340 38.487 0.120 0.000 0.998 168 N HN 0.288 nan 8.380 nan 0.000 0.424 169 H N 0.596 119.704 119.070 0.062 0.000 2.389 169 H HA 0.002 4.559 4.556 0.002 0.000 0.299 169 H C 1.811 177.169 175.328 0.050 0.000 1.081 169 H CA 1.486 57.561 56.048 0.045 0.000 1.345 169 H CB -0.040 29.740 29.762 0.030 0.000 1.393 169 H HN 0.364 nan 8.280 nan 0.000 0.520 170 A N 1.447 124.368 122.820 0.168 0.000 1.940 170 A HA -0.113 4.208 4.320 0.002 0.000 0.219 170 A C 2.834 180.487 177.584 0.114 0.000 1.176 170 A CA 1.183 53.299 52.037 0.131 0.000 0.631 170 A CB -0.910 18.105 19.000 0.024 0.000 0.814 170 A HN 0.441 nan 8.150 nan 0.000 0.446 171 L N -0.245 121.010 121.223 0.054 0.000 2.079 171 L HA -0.183 4.158 4.340 0.002 0.000 0.210 171 L C 2.551 179.455 176.870 0.058 0.000 1.081 171 L CA 1.790 56.647 54.840 0.028 0.000 0.752 171 L CB -0.325 41.736 42.059 0.004 0.000 0.896 171 L HN 0.514 nan 8.230 nan 0.000 0.433 172 K N -0.145 120.244 120.400 -0.018 0.000 2.374 172 K HA 0.050 4.371 4.320 0.002 0.000 0.196 172 K C 0.625 177.177 176.600 -0.079 0.000 1.023 172 K CA 0.095 56.354 56.287 -0.047 0.000 1.103 172 K CB 0.171 32.616 32.500 -0.092 0.000 0.848 172 K HN 0.048 nan 8.250 nan 0.000 0.528 173 S N 1.330 116.985 115.700 -0.075 0.000 2.548 173 S HA 0.123 4.595 4.470 0.002 0.000 0.277 173 S C 0.435 174.994 174.600 -0.069 0.000 1.315 173 S CA -0.259 57.899 58.200 -0.070 0.000 1.050 173 S CB 1.043 64.249 63.200 0.010 0.000 0.918 173 S HN 0.248 nan 8.310 nan 0.000 0.497 174 E N 3.263 123.396 120.200 -0.112 0.000 2.118 174 E HA -0.119 4.232 4.350 0.002 0.000 0.195 174 E C 1.212 177.580 176.600 -0.387 0.000 0.992 174 E CA 1.745 58.029 56.400 -0.194 0.000 0.804 174 E CB -0.307 29.324 29.700 -0.115 0.000 0.741 174 E HN 0.835 nan 8.360 nan 0.000 0.458 175 I N -3.917 116.478 120.570 -0.292 0.000 3.877 175 I HA 0.293 4.464 4.170 0.002 0.000 0.332 175 I C -0.453 175.542 176.117 -0.203 0.000 1.525 175 I CA -0.435 60.664 61.300 -0.335 0.000 1.146 175 I CB -0.390 37.519 38.000 -0.152 0.000 1.137 175 I HN -0.065 nan 8.210 nan 0.000 0.424 176 F N 1.088 121.018 119.950 -0.033 0.000 3.090 176 F HA -0.280 4.248 4.527 0.002 0.000 0.282 176 F C 1.099 176.885 175.800 -0.023 0.000 0.923 176 F CA 0.007 57.986 58.000 -0.035 0.000 0.977 176 F CB -1.368 37.603 39.000 -0.049 0.000 0.954 176 F HN 0.491 nan 8.300 nan 0.000 0.695 177 A N 0.779 123.693 122.820 0.157 0.000 2.450 177 A HA 0.476 4.798 4.320 0.002 0.000 0.255 177 A C 0.858 178.524 177.584 0.137 0.000 1.096 177 A CA -0.314 51.793 52.037 0.117 0.000 0.778 177 A CB 0.529 19.594 19.000 0.109 0.000 1.031 177 A HN 0.522 nan 8.150 nan 0.000 0.494 178 L N 0.987 122.223 121.223 0.022 0.000 2.446 178 L HA 0.088 4.429 4.340 0.002 0.000 0.219 178 L C 0.415 177.268 176.870 -0.029 0.000 1.116 178 L CA 0.511 55.325 54.840 -0.044 0.000 0.844 178 L CB 0.175 42.128 42.059 -0.177 0.000 0.970 178 L HN 0.671 nan 8.230 nan 0.000 0.457 179 D N 0.195 120.571 120.400 -0.039 0.000 2.454 179 D HA 0.046 4.687 4.640 0.002 0.000 0.247 179 D C 0.892 177.082 176.300 -0.184 0.000 1.129 179 D CA -0.198 53.735 54.000 -0.111 0.000 0.877 179 D CB 1.243 42.015 40.800 -0.047 0.000 1.082 179 D HN 0.302 nan 8.370 nan 0.000 0.537 180 E N 2.145 122.100 120.200 -0.409 0.000 2.204 180 E HA -0.183 4.169 4.350 0.002 0.000 0.195 180 E C 0.620 177.140 176.600 -0.134 0.000 0.990 180 E CA 0.967 57.145 56.400 -0.370 0.000 0.821 180 E CB 0.035 29.382 29.700 -0.588 0.000 0.750 180 E HN 0.509 nan 8.360 nan 0.000 0.477 181 E N 0.174 120.303 120.200 -0.118 0.000 2.418 181 E HA -0.074 4.277 4.350 0.002 0.000 0.197 181 E C 1.531 178.106 176.600 -0.042 0.000 1.026 181 E CA 0.439 56.800 56.400 -0.066 0.000 0.862 181 E CB 0.198 29.860 29.700 -0.064 0.000 0.799 181 E HN 0.297 nan 8.360 nan 0.000 0.518 182 Q N -0.324 119.452 119.800 -0.040 0.000 2.245 182 Q HA 0.035 4.376 4.340 0.002 0.000 0.236 182 Q C 1.400 177.396 176.000 -0.006 0.000 0.842 182 Q CA 0.099 55.891 55.803 -0.019 0.000 0.945 182 Q CB 0.717 29.447 28.738 -0.013 0.000 1.122 182 Q HN 0.313 nan 8.270 nan 0.000 0.506 183 E N 1.455 121.654 120.200 -0.002 0.000 2.070 183 E HA -0.228 4.124 4.350 0.002 0.000 0.197 183 E C 1.294 177.902 176.600 0.013 0.000 1.004 183 E CA 1.219 57.632 56.400 0.022 0.000 0.805 183 E CB 0.389 30.129 29.700 0.067 0.000 0.744 183 E HN 0.150 nan 8.360 nan 0.000 0.451 184 E N -0.004 120.202 120.200 0.010 0.000 2.085 184 E HA -0.200 4.151 4.350 0.002 0.000 0.194 184 E C 1.945 178.544 176.600 -0.001 0.000 0.994 184 E CA 1.125 57.528 56.400 0.004 0.000 0.801 184 E CB -0.331 29.372 29.700 0.004 0.000 0.743 184 E HN 0.398 nan 8.360 nan 0.000 0.453 185 A N 0.979 123.797 122.820 -0.002 0.000 1.969 185 A HA -0.194 4.128 4.320 0.002 0.000 0.218 185 A C 2.113 179.695 177.584 -0.004 0.000 1.169 185 A CA 1.320 53.355 52.037 -0.003 0.000 0.635 185 A CB -0.393 18.605 19.000 -0.003 0.000 0.810 185 A HN 0.205 nan 8.150 nan 0.000 0.445 186 Q N -0.390 119.408 119.800 -0.003 0.000 2.119 186 Q HA -0.109 4.232 4.340 0.002 0.000 0.201 186 Q C 1.961 177.953 176.000 -0.012 0.000 0.972 186 Q CA 1.448 57.248 55.803 -0.005 0.000 0.847 186 Q CB -0.116 28.620 28.738 -0.002 0.000 0.903 186 Q HN 0.624 nan 8.270 nan 0.000 0.433 187 K N -0.302 120.090 120.400 -0.013 0.000 2.097 187 K HA -0.070 4.251 4.320 0.002 0.000 0.205 187 K C 2.101 178.691 176.600 -0.018 0.000 1.050 187 K CA 1.419 57.694 56.287 -0.020 0.000 0.938 187 K CB -0.008 32.481 32.500 -0.018 0.000 0.718 187 K HN 0.119 nan 8.250 nan 0.000 0.442 188 T N 1.148 115.694 114.554 -0.013 0.000 2.788 188 T HA -0.142 4.209 4.350 0.002 0.000 0.268 188 T C 1.969 176.661 174.700 -0.013 0.000 1.044 188 T CA 1.323 63.415 62.100 -0.013 0.000 1.139 188 T CB -0.213 68.649 68.868 -0.010 0.000 0.867 188 T HN 0.321 nan 8.240 nan 0.000 0.454 189 A N 1.258 124.071 122.820 -0.011 0.000 1.883 189 A HA -0.060 4.261 4.320 0.002 0.000 0.217 189 A C 2.274 179.851 177.584 -0.011 0.000 1.186 189 A CA 1.334 53.366 52.037 -0.008 0.000 0.624 189 A CB -0.789 18.209 19.000 -0.004 0.000 0.822 189 A HN 0.533 nan 8.150 nan 0.000 0.444 190 I N -0.629 119.932 120.570 -0.016 0.000 2.179 190 I HA -0.324 3.847 4.170 0.002 0.000 0.242 190 I C 2.815 178.920 176.117 -0.019 0.000 1.088 190 I CA 1.613 62.902 61.300 -0.019 0.000 1.357 190 I CB -0.559 37.423 38.000 -0.030 0.000 1.051 190 I HN 0.451 nan 8.210 nan 0.000 0.409 191 Q N 0.620 120.407 119.800 -0.022 0.000 2.061 191 Q HA -0.219 4.123 4.340 0.002 0.000 0.204 191 Q C 2.022 178.004 176.000 -0.031 0.000 0.984 191 Q CA 1.628 57.416 55.803 -0.025 0.000 0.846 191 Q CB -0.267 28.457 28.738 -0.023 0.000 0.902 191 Q HN 0.493 nan 8.270 nan 0.000 0.421 192 N N 0.430 119.114 118.700 -0.026 0.000 2.223 192 N HA -0.128 4.613 4.740 0.002 0.000 0.185 192 N C 1.583 177.073 175.510 -0.034 0.000 1.016 192 N CA 1.287 54.319 53.050 -0.031 0.000 0.863 192 N CB -0.334 38.141 38.487 -0.021 0.000 0.983 192 N HN 0.267 nan 8.380 nan 0.000 0.429 193 A N 1.426 124.234 122.820 -0.020 0.000 1.858 193 A HA -0.064 4.257 4.320 0.002 0.000 0.216 193 A C 2.339 179.915 177.584 -0.014 0.000 1.190 193 A CA 0.939 52.972 52.037 -0.006 0.000 0.617 193 A CB -0.754 18.251 19.000 0.008 0.000 0.827 193 A HN 0.189 nan 8.150 nan 0.000 0.443 194 I N -0.146 120.413 120.570 -0.019 0.000 2.118 194 I HA -0.328 3.844 4.170 0.002 0.000 0.241 194 I C 2.602 178.645 176.117 -0.123 0.000 1.070 194 I CA 2.052 63.338 61.300 -0.024 0.000 1.327 194 I CB -0.331 37.659 38.000 -0.018 0.000 1.034 194 I HN 0.415 nan 8.210 nan 0.000 0.405 195 K N 1.044 121.363 120.400 -0.134 0.000 2.103 195 K HA -0.209 4.112 4.320 0.002 0.000 0.207 195 K C 1.359 177.754 176.600 -0.341 0.000 1.048 195 K CA 1.692 57.855 56.287 -0.208 0.000 0.930 195 K CB -0.117 32.312 32.500 -0.118 0.000 0.716 195 K HN 0.359 nan 8.250 nan 0.000 0.444 196 N N 0.553 119.123 118.700 -0.216 0.000 2.322 196 N HA -0.043 4.699 4.740 0.002 0.000 0.194 196 N C -0.692 174.772 175.510 -0.078 0.000 1.126 196 N CA 0.279 53.234 53.050 -0.159 0.000 0.845 196 N CB 0.100 38.555 38.487 -0.053 0.000 0.976 196 N HN 0.263 nan 8.380 nan 0.000 0.475 197 H N -0.353 118.735 119.070 0.031 0.000 2.770 197 H HA -0.165 4.392 4.556 0.002 0.000 0.309 197 H C -0.397 174.990 175.328 0.099 0.000 1.206 197 H CA 0.804 56.902 56.048 0.083 0.000 1.147 197 H CB -1.306 28.463 29.762 0.012 0.000 1.422 197 H HN 0.359 nan 8.280 nan 0.000 0.420 198 D N -0.567 119.918 120.400 0.142 0.000 2.727 198 D HA 0.610 5.252 4.640 0.002 0.000 0.264 198 D C 0.052 176.405 176.300 0.088 0.000 1.101 198 D CA 0.238 54.301 54.000 0.106 0.000 1.122 198 D CB 1.974 42.810 40.800 0.061 0.000 1.390 198 D HN 0.242 nan 8.370 nan 0.000 0.606 199 S N -0.616 115.122 115.700 0.063 0.000 2.627 199 S HA 0.817 5.288 4.470 0.002 0.000 0.283 199 S C -0.433 174.188 174.600 0.034 0.000 1.127 199 S CA -0.814 57.416 58.200 0.049 0.000 0.863 199 S CB 1.473 64.702 63.200 0.049 0.000 1.121 199 S HN 0.484 nan 8.310 nan 0.000 0.479 200 I N -1.709 118.877 120.570 0.027 0.000 2.969 200 I HA 0.904 5.075 4.170 0.002 0.000 0.307 200 I C 0.240 176.377 176.117 0.033 0.000 1.149 200 I CA -1.218 60.098 61.300 0.026 0.000 1.008 200 I CB 1.581 39.591 38.000 0.018 0.000 1.232 200 I HN 0.838 nan 8.210 nan 0.000 0.435 201 G N 1.302 110.131 108.800 0.048 0.000 2.543 201 G HA2 0.745 4.707 3.960 0.002 0.000 0.290 201 G HA3 0.745 4.707 3.960 0.002 0.000 0.290 201 G C -0.370 174.570 174.900 0.068 0.000 1.310 201 G CA -0.341 44.806 45.100 0.078 0.000 1.025 201 G HN 1.227 nan 8.290 nan 0.000 0.502 202 G N -2.836 106.029 108.800 0.107 0.000 2.506 202 G HA2 0.541 4.502 3.960 0.002 0.000 0.292 202 G HA3 0.541 4.502 3.960 0.002 0.000 0.292 202 G C -2.017 172.946 174.900 0.105 0.000 1.425 202 G CA -0.358 44.784 45.100 0.070 0.000 0.788 202 G HN 1.047 nan 8.290 nan 0.000 0.490 203 V N 0.142 120.065 119.914 0.015 0.000 2.577 203 V HA 0.778 4.899 4.120 0.002 0.000 0.303 203 V C 0.350 176.429 176.094 -0.025 0.000 1.042 203 V CA -0.459 61.792 62.300 -0.082 0.000 0.872 203 V CB 1.271 32.912 31.823 -0.304 0.000 0.998 203 V HN 1.437 nan 8.190 nan 0.000 0.423 204 A N 4.480 127.334 122.820 0.057 0.000 2.312 204 A HA 0.898 5.220 4.320 0.002 0.000 0.326 204 A C -1.024 176.552 177.584 -0.014 0.000 1.172 204 A CA -0.501 51.570 52.037 0.056 0.000 0.821 204 A CB 1.253 20.372 19.000 0.199 0.000 1.166 204 A HN 0.874 nan 8.150 nan 0.000 0.493 205 L N 2.971 124.161 121.223 -0.055 0.000 2.313 205 L HA 0.762 5.103 4.340 0.002 0.000 0.283 205 L C -1.292 175.608 176.870 0.050 0.000 1.013 205 L CA -0.275 54.526 54.840 -0.065 0.000 0.816 205 L CB 0.998 42.919 42.059 -0.230 0.000 1.236 205 L HN 0.531 nan 8.230 nan 0.000 0.419 206 I N 5.168 125.776 120.570 0.063 0.000 2.509 206 I HA 0.659 4.830 4.170 0.002 0.000 0.293 206 I C -0.300 175.842 176.117 0.043 0.000 1.020 206 I CA -0.386 60.962 61.300 0.079 0.000 1.088 206 I CB 1.741 39.767 38.000 0.044 0.000 1.267 206 I HN 0.599 nan 8.210 nan 0.000 0.430 207 R N 4.177 124.670 120.500 -0.013 0.000 2.725 207 R HA 0.935 5.276 4.340 0.002 0.000 0.277 207 R C -1.966 174.248 176.300 -0.143 0.000 0.987 207 R CA -0.757 55.280 56.100 -0.106 0.000 0.901 207 R CB 2.223 32.387 30.300 -0.227 0.000 1.207 207 R HN 0.770 nan 8.270 nan 0.000 0.463 208 A N 3.879 126.631 122.820 -0.114 0.000 2.355 208 A HA 0.756 5.077 4.320 0.002 0.000 0.317 208 A C -0.936 176.584 177.584 -0.108 0.000 1.094 208 A CA -0.874 51.102 52.037 -0.102 0.000 0.764 208 A CB 1.169 20.131 19.000 -0.064 0.000 1.230 208 A HN 0.923 nan 8.150 nan 0.000 0.448 209 R N 0.245 120.680 120.500 -0.108 0.000 2.734 209 R HA 0.757 5.098 4.340 0.002 0.000 0.271 209 R C -0.858 175.400 176.300 -0.070 0.000 1.021 209 R CA -0.527 55.518 56.100 -0.092 0.000 0.893 209 R CB 1.324 31.552 30.300 -0.120 0.000 1.244 209 R HN 0.572 nan 8.270 nan 0.000 0.464 210 S N 0.189 115.858 115.700 -0.051 0.000 2.541 210 S HA 0.431 4.902 4.470 0.002 0.000 0.283 210 S C 0.541 175.119 174.600 -0.036 0.000 1.196 210 S CA -0.926 57.252 58.200 -0.038 0.000 1.062 210 S CB 0.658 63.844 63.200 -0.023 0.000 1.009 210 S HN 0.614 nan 8.310 nan 0.000 0.502 211 I N 2.649 123.200 120.570 -0.032 0.000 4.018 211 I HA 0.156 4.327 4.170 0.002 0.000 0.337 211 I C 0.497 176.602 176.117 -0.019 0.000 1.327 211 I CA -0.194 61.089 61.300 -0.028 0.000 1.100 211 I CB 0.110 38.091 38.000 -0.031 0.000 1.025 211 I HN 0.371 nan 8.210 nan 0.000 0.396 212 K N 1.335 121.725 120.400 -0.017 0.000 2.336 212 K HA 0.053 4.374 4.320 0.002 0.000 0.262 212 K C 1.536 178.131 176.600 -0.008 0.000 0.992 212 K CA 0.339 56.619 56.287 -0.011 0.000 0.927 212 K CB 0.477 32.971 32.500 -0.010 0.000 0.956 212 K HN 0.138 nan 8.250 nan 0.000 0.495 213 T N -1.866 112.685 114.554 -0.005 0.000 2.977 213 T HA -0.159 4.192 4.350 0.002 0.000 0.271 213 T C 1.094 175.795 174.700 0.001 0.000 1.105 213 T CA 1.376 63.474 62.100 -0.002 0.000 1.116 213 T CB -0.263 68.605 68.868 -0.001 0.000 0.878 213 T HN 0.583 nan 8.240 nan 0.000 0.509 214 N N 1.127 119.828 118.700 0.002 0.000 2.412 214 N HA -0.043 4.698 4.740 0.002 0.000 0.184 214 N C 0.564 176.079 175.510 0.008 0.000 1.101 214 N CA 0.224 53.278 53.050 0.007 0.000 0.881 214 N CB -0.358 38.134 38.487 0.009 0.000 0.969 214 N HN 0.310 nan 8.380 nan 0.000 0.459 215 Q N -1.724 118.077 119.800 0.003 0.000 2.452 215 Q HA -0.173 4.169 4.340 0.002 0.000 0.248 215 Q C -0.946 175.056 176.000 0.004 0.000 0.874 215 Q CA 1.152 56.955 55.803 0.000 0.000 1.208 215 Q CB -1.981 26.760 28.738 0.004 0.000 1.569 215 Q HN 0.551 nan 8.270 nan 0.000 0.579 216 K N 0.481 120.886 120.400 0.009 0.000 2.270 216 K HA 0.588 4.909 4.320 0.002 0.000 0.255 216 K C 0.606 177.209 176.600 0.006 0.000 0.936 216 K CA -0.763 55.533 56.287 0.016 0.000 0.809 216 K CB 1.715 34.237 32.500 0.036 0.000 1.131 216 K HN 0.022 nan 8.250 nan 0.000 0.427 217 L N 2.839 124.063 121.223 0.001 0.000 2.466 217 L HA 0.250 4.591 4.340 0.002 0.000 0.257 217 L C -1.880 174.994 176.870 0.006 0.000 1.189 217 L CA -1.785 53.051 54.840 -0.006 0.000 0.813 217 L CB 0.187 42.236 42.059 -0.017 0.000 1.118 217 L HN 0.256 nan 8.230 nan 0.000 0.471 218 P HA 0.088 nan 4.420 nan 0.000 0.266 218 P C -0.893 176.421 177.300 0.024 0.000 1.195 218 P CA 0.273 63.380 63.100 0.011 0.000 0.768 218 P CB 0.385 32.085 31.700 -0.000 0.000 0.838 219 I N 1.895 122.489 120.570 0.041 0.000 2.321 219 I HA 0.449 4.621 4.170 0.002 0.000 0.291 219 I C 1.270 177.420 176.117 0.054 0.000 0.998 219 I CA 0.222 61.553 61.300 0.053 0.000 1.227 219 I CB 0.859 38.903 38.000 0.074 0.000 1.368 219 I HN 0.663 nan 8.210 nan 0.000 0.466 220 G N 5.286 114.112 108.800 0.045 0.000 2.205 220 G HA2 -0.157 3.804 3.960 0.002 0.000 0.180 220 G HA3 -0.157 3.804 3.960 0.002 0.000 0.180 220 G C 0.059 174.981 174.900 0.038 0.000 1.004 220 G CA -0.767 44.360 45.100 0.046 0.000 0.670 220 G HN 0.434 nan 8.290 nan 0.000 0.496 221 L N 0.973 122.213 121.223 0.028 0.000 2.490 221 L HA 0.487 4.829 4.340 0.002 0.000 0.274 221 L C 1.116 177.998 176.870 0.019 0.000 1.201 221 L CA 1.158 56.011 54.840 0.022 0.000 0.869 221 L CB 0.672 42.739 42.059 0.013 0.000 1.123 221 L HN 1.048 nan 8.230 nan 0.000 0.484 222 G N 2.661 111.475 108.800 0.023 0.000 2.535 222 G HA2 0.009 3.970 3.960 0.002 0.000 0.662 222 G HA3 0.009 3.970 3.960 0.002 0.000 0.662 222 G C -1.529 173.384 174.900 0.022 0.000 1.417 222 G CA -0.923 44.188 45.100 0.019 0.000 0.866 222 G HN 0.352 nan 8.290 nan 0.000 0.647 223 Q N 0.655 120.469 119.800 0.024 0.000 2.325 223 Q HA 0.652 4.994 4.340 0.002 0.000 0.270 223 Q C 0.923 176.933 176.000 0.017 0.000 1.020 223 Q CA 0.360 56.179 55.803 0.028 0.000 0.785 223 Q CB 1.406 30.171 28.738 0.044 0.000 1.259 223 Q HN 2.386 nan 8.270 nan 0.000 0.452 224 G N 1.639 110.443 108.800 0.007 0.000 2.606 224 G HA2 -0.316 3.645 3.960 0.002 0.000 0.285 224 G HA3 -0.316 3.645 3.960 0.002 0.000 0.285 224 G C 0.670 175.527 174.900 -0.072 0.000 1.311 224 G CA 0.199 45.291 45.100 -0.013 0.000 0.922 224 G HN 0.601 nan 8.290 nan 0.000 0.559 225 L N -1.643 119.490 121.223 -0.149 0.000 2.179 225 L HA 0.104 4.445 4.340 0.002 0.000 0.208 225 L C 2.215 178.737 176.870 -0.580 0.000 1.096 225 L CA 1.173 55.780 54.840 -0.389 0.000 0.779 225 L CB -0.165 41.559 42.059 -0.558 0.000 0.922 225 L HN 0.535 nan 8.230 nan 0.000 0.443 226 Y N -0.847 119.462 120.300 0.015 0.000 2.485 226 Y HA 0.373 4.925 4.550 0.002 0.000 0.260 226 Y C 1.113 177.024 175.900 0.018 0.000 1.173 226 Y CA -0.177 57.932 58.100 0.015 0.000 1.252 226 Y CB 0.321 38.789 38.460 0.013 0.000 1.123 226 Y HN 0.011 nan 8.280 nan 0.000 0.524 227 A N -0.072 122.798 122.820 0.083 0.000 2.806 227 A HA 0.294 4.615 4.320 0.002 0.000 0.266 227 A C 0.148 177.752 177.584 0.033 0.000 0.926 227 A CA -0.635 51.444 52.037 0.071 0.000 1.068 227 A CB -0.159 18.887 19.000 0.077 0.000 1.189 227 A HN 0.068 nan 8.150 nan 0.000 0.481 228 K N -0.280 120.124 120.400 0.008 0.000 2.380 228 K HA 0.116 4.438 4.320 0.002 0.000 0.267 228 K C 1.151 177.757 176.600 0.010 0.000 0.990 228 K CA -0.360 55.925 56.287 -0.005 0.000 0.946 228 K CB 0.770 33.254 32.500 -0.026 0.000 0.937 228 K HN 0.304 nan 8.250 nan 0.000 0.491 229 L N 2.850 124.078 121.223 0.008 0.000 2.017 229 L HA -0.212 4.129 4.340 0.002 0.000 0.208 229 L C 1.607 178.482 176.870 0.009 0.000 1.073 229 L CA 2.052 56.899 54.840 0.011 0.000 0.745 229 L CB -0.588 41.474 42.059 0.005 0.000 0.894 229 L HN 0.809 nan 8.230 nan 0.000 0.432 230 D N -0.340 120.063 120.400 0.004 0.000 2.178 230 D HA -0.136 4.505 4.640 0.002 0.000 0.202 230 D C 1.997 178.303 176.300 0.010 0.000 0.974 230 D CA 1.276 55.279 54.000 0.005 0.000 0.841 230 D CB -0.724 40.078 40.800 0.003 0.000 0.953 230 D HN 0.411 nan 8.370 nan 0.000 0.478 231 A N 1.000 123.827 122.820 0.012 0.000 1.902 231 A HA -0.161 4.160 4.320 0.002 0.000 0.217 231 A C 2.142 179.742 177.584 0.027 0.000 1.181 231 A CA 1.410 53.459 52.037 0.021 0.000 0.623 231 A CB -0.326 18.691 19.000 0.028 0.000 0.818 231 A HN -0.006 nan 8.150 nan 0.000 0.443 232 K N -0.286 120.131 120.400 0.029 0.000 2.217 232 K HA 0.094 4.415 4.320 0.002 0.000 0.202 232 K C 1.768 178.385 176.600 0.027 0.000 1.051 232 K CA 0.825 57.132 56.287 0.033 0.000 0.952 232 K CB -0.467 32.056 32.500 0.038 0.000 0.736 232 K HN 0.619 nan 8.250 nan 0.000 0.453 233 I N 0.863 121.445 120.570 0.021 0.000 2.202 233 I HA -0.238 3.933 4.170 0.002 0.000 0.242 233 I C 2.367 178.492 176.117 0.013 0.000 1.091 233 I CA 1.056 62.366 61.300 0.017 0.000 1.368 233 I CB -0.353 37.654 38.000 0.012 0.000 1.058 233 I HN 0.016 nan 8.210 nan 0.000 0.410 234 A N 0.267 123.094 122.820 0.011 0.000 1.908 234 A HA -0.280 4.042 4.320 0.002 0.000 0.218 234 A C 2.315 179.902 177.584 0.005 0.000 1.181 234 A CA 2.002 54.042 52.037 0.005 0.000 0.627 234 A CB -0.667 18.336 19.000 0.005 0.000 0.818 234 A HN 0.515 nan 8.150 nan 0.000 0.445 235 E N -0.104 120.104 120.200 0.015 0.000 2.051 235 E HA -0.147 4.204 4.350 0.002 0.000 0.192 235 E C 2.187 178.798 176.600 0.019 0.000 0.991 235 E CA 1.139 57.550 56.400 0.018 0.000 0.799 235 E CB -0.275 29.442 29.700 0.029 0.000 0.748 235 E HN 0.520 nan 8.360 nan 0.000 0.449 236 A N 1.104 123.938 122.820 0.024 0.000 1.858 236 A HA -0.192 4.129 4.320 0.002 0.000 0.216 236 A C 2.201 179.798 177.584 0.021 0.000 1.190 236 A CA 1.874 53.929 52.037 0.030 0.000 0.617 236 A CB -0.432 18.589 19.000 0.035 0.000 0.827 236 A HN 0.280 nan 8.150 nan 0.000 0.443 237 M N -1.803 117.802 119.600 0.007 0.000 2.086 237 M HA -0.072 4.410 4.480 0.002 0.000 0.261 237 M C 2.279 178.549 176.300 -0.051 0.000 1.067 237 M CA 1.746 57.036 55.300 -0.017 0.000 1.116 237 M CB -1.283 31.301 32.600 -0.027 0.000 1.348 237 M HN 0.477 nan 8.290 nan 0.000 0.407 238 M N 0.571 120.146 119.600 -0.042 0.000 2.279 238 M HA -0.001 4.480 4.480 0.002 0.000 0.264 238 M C 1.792 178.073 176.300 -0.032 0.000 1.062 238 M CA 1.333 56.602 55.300 -0.053 0.000 1.099 238 M CB -0.828 31.750 32.600 -0.036 0.000 1.394 238 M HN 0.274 nan 8.290 nan 0.000 0.426 239 G N -0.302 108.495 108.800 -0.005 0.000 2.679 239 G HA2 0.032 3.994 3.960 0.002 0.000 0.212 239 G HA3 0.032 3.994 3.960 0.002 0.000 0.212 239 G C 0.535 175.456 174.900 0.034 0.000 1.137 239 G CA -0.227 44.884 45.100 0.017 0.000 0.787 239 G HN 0.390 nan 8.290 nan 0.000 0.534 240 L N 1.425 122.662 121.223 0.023 0.000 2.331 240 L HA 0.181 4.522 4.340 0.002 0.000 0.278 240 L C -0.075 176.833 176.870 0.064 0.000 1.106 240 L CA -0.534 54.343 54.840 0.062 0.000 0.824 240 L CB 0.518 42.622 42.059 0.076 0.000 1.142 240 L HN 0.142 nan 8.230 nan 0.000 0.443 241 N N 3.214 121.980 118.700 0.110 0.000 2.294 241 N HA 0.023 4.765 4.740 0.002 0.000 0.263 241 N C 0.945 176.543 175.510 0.147 0.000 1.281 241 N CA 1.034 54.151 53.050 0.112 0.000 0.846 241 N CB 0.322 38.888 38.487 0.132 0.000 1.061 241 N HN 0.941 nan 8.380 nan 0.000 0.478 242 G N 0.815 109.670 108.800 0.092 0.000 2.234 242 G HA2 -0.268 3.694 3.960 0.002 0.000 0.235 242 G HA3 -0.268 3.694 3.960 0.002 0.000 0.235 242 G C 0.099 175.002 174.900 0.006 0.000 0.997 242 G CA -0.217 44.964 45.100 0.136 0.000 0.623 242 G HN 0.489 nan 8.290 nan 0.000 0.514 243 V N 1.825 121.639 119.914 -0.167 0.000 2.488 243 V HA 0.493 4.615 4.120 0.002 0.000 0.277 243 V C 0.972 176.972 176.094 -0.157 0.000 1.046 243 V CA 0.214 62.307 62.300 -0.346 0.000 0.986 243 V CB 1.606 33.181 31.823 -0.413 0.000 0.989 243 V HN 0.216 nan 8.190 nan 0.000 0.475 244 K N 2.883 123.210 120.400 -0.121 0.000 2.402 244 K HA 0.546 4.867 4.320 0.002 0.000 0.203 244 K C 0.137 176.691 176.600 -0.077 0.000 1.077 244 K CA 0.380 56.624 56.287 -0.071 0.000 1.051 244 K CB 1.488 33.964 32.500 -0.040 0.000 0.907 244 K HN 0.710 nan 8.250 nan 0.000 0.554 245 A N 0.394 123.168 122.820 -0.077 0.000 2.589 245 A HA 0.647 4.969 4.320 0.002 0.000 0.296 245 A C -1.404 176.175 177.584 -0.009 0.000 1.062 245 A CA -0.572 51.414 52.037 -0.084 0.000 0.686 245 A CB 1.630 20.493 19.000 -0.228 0.000 1.282 245 A HN -0.137 nan 8.150 nan 0.000 0.404 246 V N 1.535 121.442 119.914 -0.011 0.000 2.638 246 V HA 0.558 4.679 4.120 0.002 0.000 0.306 246 V C -0.517 175.596 176.094 0.031 0.000 1.052 246 V CA -0.471 61.843 62.300 0.023 0.000 0.885 246 V CB 1.851 33.669 31.823 -0.008 0.000 0.999 246 V HN 0.956 nan 8.190 nan 0.000 0.424 247 E N 4.312 124.552 120.200 0.067 0.000 2.238 247 E HA 0.611 4.962 4.350 0.002 0.000 0.267 247 E C -1.461 175.168 176.600 0.048 0.000 0.887 247 E CA -0.872 55.565 56.400 0.060 0.000 0.769 247 E CB 2.800 32.561 29.700 0.103 0.000 1.187 247 E HN 0.352 nan 8.360 nan 0.000 0.416 248 I N 2.362 122.956 120.570 0.041 0.000 2.406 248 I HA 0.312 4.484 4.170 0.002 0.000 0.290 248 I C 1.130 177.276 176.117 0.048 0.000 0.999 248 I CA 0.235 61.556 61.300 0.034 0.000 1.124 248 I CB 0.468 38.483 38.000 0.025 0.000 1.289 248 I HN 0.878 nan 8.210 nan 0.000 0.441 249 G N 6.844 115.666 108.800 0.036 0.000 2.622 249 G HA2 -0.418 3.544 3.960 0.002 0.000 0.307 249 G HA3 -0.418 3.544 3.960 0.002 0.000 0.307 249 G C 1.035 175.976 174.900 0.068 0.000 1.226 249 G CA 0.858 45.981 45.100 0.038 0.000 0.997 249 G HN 0.611 nan 8.290 nan 0.000 0.551 250 K N 2.239 122.697 120.400 0.096 0.000 2.360 250 K HA 0.195 4.516 4.320 0.002 0.000 0.201 250 K C 2.189 178.863 176.600 0.122 0.000 1.046 250 K CA 2.286 58.649 56.287 0.127 0.000 0.940 250 K CB -1.053 31.576 32.500 0.214 0.000 0.748 250 K HN 2.122 nan 8.250 nan 0.000 0.465 251 G N -0.250 108.615 108.800 0.109 0.000 2.672 251 G HA2 -0.434 3.528 3.960 0.002 0.000 0.324 251 G HA3 -0.434 3.528 3.960 0.002 0.000 0.324 251 G C 1.069 176.000 174.900 0.051 0.000 1.286 251 G CA 1.848 46.992 45.100 0.074 0.000 1.004 251 G HN 0.630 nan 8.290 nan 0.000 0.548 252 V N -1.602 118.333 119.914 0.034 0.000 2.720 252 V HA 0.043 4.164 4.120 0.002 0.000 0.256 252 V C 2.225 178.333 176.094 0.024 0.000 1.082 252 V CA 2.905 65.210 62.300 0.008 0.000 1.101 252 V CB -0.635 31.177 31.823 -0.019 0.000 0.693 252 V HN 0.702 nan 8.190 nan 0.000 0.479 253 E N 1.056 121.288 120.200 0.053 0.000 2.347 253 E HA -0.072 4.279 4.350 0.002 0.000 0.196 253 E C 2.343 178.986 176.600 0.072 0.000 1.008 253 E CA 1.060 57.497 56.400 0.061 0.000 0.852 253 E CB -0.124 29.623 29.700 0.077 0.000 0.783 253 E HN 0.703 nan 8.360 nan 0.000 0.505 254 S N 1.087 116.835 115.700 0.081 0.000 2.400 254 S HA -0.148 4.323 4.470 0.002 0.000 0.232 254 S C 2.146 176.717 174.600 -0.049 0.000 1.025 254 S CA 1.418 59.654 58.200 0.060 0.000 0.993 254 S CB -0.163 63.038 63.200 0.002 0.000 0.808 254 S HN 0.346 nan 8.310 nan 0.000 0.478 255 S N 1.393 117.069 115.700 -0.040 0.000 2.515 255 S HA 0.144 4.615 4.470 0.002 0.000 0.231 255 S C 1.414 175.997 174.600 -0.027 0.000 0.987 255 S CA 0.442 58.611 58.200 -0.052 0.000 0.936 255 S CB -0.463 62.711 63.200 -0.043 0.000 0.766 255 S HN 0.446 nan 8.310 nan 0.000 0.528 256 L N -0.144 121.078 121.223 -0.002 0.000 2.585 256 L HA 0.334 4.675 4.340 0.002 0.000 0.226 256 L C -0.173 176.708 176.870 0.019 0.000 1.113 256 L CA -0.142 54.703 54.840 0.009 0.000 0.876 256 L CB -0.220 41.850 42.059 0.019 0.000 1.072 256 L HN 0.213 nan 8.230 nan 0.000 0.468 257 L N -0.179 121.061 121.223 0.028 0.000 2.375 257 L HA 0.322 4.664 4.340 0.002 0.000 0.268 257 L C 0.339 177.230 176.870 0.034 0.000 1.058 257 L CA -0.052 54.821 54.840 0.054 0.000 0.803 257 L CB 0.762 42.899 42.059 0.129 0.000 1.212 257 L HN -0.068 nan 8.230 nan 0.000 0.451 258 K N 0.038 120.469 120.400 0.052 0.000 2.090 258 K HA 0.373 4.694 4.320 0.002 0.000 0.249 258 K C 1.069 177.712 176.600 0.071 0.000 0.995 258 K CA 0.006 56.318 56.287 0.041 0.000 0.914 258 K CB 0.851 33.373 32.500 0.037 0.000 1.057 258 K HN 0.743 nan 8.250 nan 0.000 0.462 259 G N 0.551 109.384 108.800 0.055 0.000 2.440 259 G HA2 -0.302 3.659 3.960 0.002 0.000 0.218 259 G HA3 -0.302 3.659 3.960 0.002 0.000 0.218 259 G C 1.488 176.455 174.900 0.111 0.000 1.154 259 G CA 1.427 46.579 45.100 0.085 0.000 0.767 259 G HN 0.661 nan 8.290 nan 0.000 0.552 260 S N 0.542 116.287 115.700 0.074 0.000 2.399 260 S HA -0.079 4.393 4.470 0.002 0.000 0.231 260 S C 1.950 176.592 174.600 0.070 0.000 1.022 260 S CA 1.676 59.913 58.200 0.063 0.000 0.983 260 S CB -0.251 62.974 63.200 0.043 0.000 0.803 260 S HN 0.612 nan 8.310 nan 0.000 0.480 261 E N -0.507 119.744 120.200 0.085 0.000 2.170 261 E HA 0.025 4.376 4.350 0.002 0.000 0.191 261 E C 1.725 178.391 176.600 0.110 0.000 0.981 261 E CA 0.851 57.301 56.400 0.083 0.000 0.830 261 E CB -0.176 29.573 29.700 0.082 0.000 0.775 261 E HN 0.737 nan 8.360 nan 0.000 0.470 262 Y N 1.714 122.025 120.300 0.020 0.000 2.230 262 Y HA 0.069 4.620 4.550 0.002 0.000 0.294 262 Y C 0.301 176.218 175.900 0.028 0.000 1.120 262 Y CA 0.180 58.293 58.100 0.021 0.000 1.129 262 Y CB 0.170 38.640 38.460 0.016 0.000 1.040 262 Y HN -0.176 nan 8.280 nan 0.000 0.519 263 N N 3.038 121.851 118.700 0.188 0.000 2.219 263 N HA -0.109 4.632 4.740 0.002 0.000 0.263 263 N C -1.241 174.256 175.510 -0.021 0.000 1.269 263 N CA 0.770 53.880 53.050 0.099 0.000 0.831 263 N CB -0.007 38.559 38.487 0.131 0.000 1.059 263 N HN 0.276 nan 8.380 nan 0.000 0.475 264 D N 2.679 123.062 120.400 -0.027 0.000 2.339 264 D HA 0.171 4.812 4.640 0.002 0.000 0.241 264 D C 0.717 177.103 176.300 0.143 0.000 1.183 264 D CA -0.198 53.825 54.000 0.038 0.000 0.859 264 D CB 0.831 41.654 40.800 0.039 0.000 1.067 264 D HN 0.276 nan 8.370 nan 0.000 0.484 265 L N 1.582 122.858 121.223 0.088 0.000 2.475 265 L HA 0.451 4.792 4.340 0.002 0.000 0.253 265 L C 0.705 177.588 176.870 0.022 0.000 1.198 265 L CA -0.463 54.407 54.840 0.050 0.000 0.814 265 L CB 0.374 42.447 42.059 0.023 0.000 1.134 265 L HN 0.155 nan 8.230 nan 0.000 0.478 266 M N 0.543 120.102 119.600 -0.068 0.000 2.593 266 M HA 0.430 4.911 4.480 0.002 0.000 0.290 266 M C -1.576 174.658 176.300 -0.110 0.000 1.244 266 M CA -0.756 54.442 55.300 -0.169 0.000 0.857 266 M CB 2.443 34.833 32.600 -0.351 0.000 1.738 266 M HN 0.616 nan 8.290 nan 0.000 0.461 267 D N -0.521 119.813 120.400 -0.110 0.000 2.752 267 D HA 0.236 4.877 4.640 0.002 0.000 0.313 267 D C 0.084 176.337 176.300 -0.078 0.000 1.225 267 D CA -0.538 53.419 54.000 -0.072 0.000 0.976 267 D CB 0.577 41.352 40.800 -0.041 0.000 1.443 267 D HN 0.668 nan 8.370 nan 0.000 0.515 268 Q N -0.447 119.321 119.800 -0.053 0.000 2.197 268 Q HA -0.186 4.156 4.340 0.002 0.000 0.211 268 Q C 1.159 177.132 176.000 -0.046 0.000 0.993 268 Q CA 1.731 57.506 55.803 -0.047 0.000 0.883 268 Q CB -0.158 28.562 28.738 -0.030 0.000 0.916 268 Q HN 0.401 nan 8.270 nan 0.000 0.418 269 K N -0.373 120.004 120.400 -0.038 0.000 2.444 269 K HA 0.149 4.470 4.320 0.002 0.000 0.193 269 K C 0.538 177.120 176.600 -0.030 0.000 1.024 269 K CA 0.351 56.623 56.287 -0.025 0.000 1.077 269 K CB 0.756 33.250 32.500 -0.009 0.000 0.833 269 K HN 0.297 nan 8.250 nan 0.000 0.517 270 G N 1.052 109.805 108.800 -0.079 0.000 2.384 270 G HA2 -0.211 3.751 3.960 0.002 0.000 0.204 270 G HA3 -0.211 3.751 3.960 0.002 0.000 0.204 270 G C -0.891 173.915 174.900 -0.156 0.000 1.237 270 G CA -1.105 43.917 45.100 -0.132 0.000 1.060 270 G HN 0.068 nan 8.290 nan 0.000 0.514 271 F N 0.824 120.767 119.950 -0.011 0.000 2.572 271 F HA 0.378 4.906 4.527 0.002 0.000 0.370 271 F C 1.997 177.786 175.800 -0.018 0.000 1.103 271 F CA 0.239 58.229 58.000 -0.017 0.000 1.286 271 F CB 0.581 39.569 39.000 -0.022 0.000 1.105 271 F HN 0.328 nan 8.300 nan 0.000 0.583 272 L N 1.572 122.885 121.223 0.150 0.000 2.509 272 L HA 0.099 4.441 4.340 0.002 0.000 0.222 272 L C 0.518 177.430 176.870 0.069 0.000 1.123 272 L CA 0.270 55.157 54.840 0.078 0.000 0.856 272 L CB -0.411 41.672 42.059 0.040 0.000 0.985 272 L HN 0.726 nan 8.230 nan 0.000 0.456 273 S N -2.451 113.302 115.700 0.089 0.000 2.615 273 S HA 0.344 4.815 4.470 0.002 0.000 0.269 273 S C -0.663 173.920 174.600 -0.029 0.000 1.161 273 S CA -0.838 57.372 58.200 0.018 0.000 0.817 273 S CB 1.899 65.087 63.200 -0.020 0.000 1.131 273 S HN -0.008 nan 8.310 nan 0.000 0.467 274 N N -0.756 117.895 118.700 -0.083 0.000 2.646 274 N HA 0.350 5.092 4.740 0.002 0.000 0.303 274 N C 0.482 175.896 175.510 -0.159 0.000 1.921 274 N CA -0.391 52.571 53.050 -0.145 0.000 0.872 274 N CB 0.192 38.613 38.487 -0.110 0.000 1.327 274 N HN 0.563 nan 8.380 nan 0.000 0.492 275 R N -0.878 119.476 120.500 -0.245 0.000 2.148 275 R HA 0.103 4.445 4.340 0.002 0.000 0.227 275 R C 1.503 177.675 176.300 -0.213 0.000 1.103 275 R CA 1.064 56.987 56.100 -0.295 0.000 0.983 275 R CB 0.048 29.952 30.300 -0.660 0.000 0.874 275 R HN 0.128 nan 8.270 nan 0.000 0.451 276 S N -0.347 115.218 115.700 -0.224 0.000 2.469 276 S HA -0.019 4.452 4.470 0.002 0.000 0.238 276 S C 1.346 175.915 174.600 -0.053 0.000 0.998 276 S CA 1.048 59.203 58.200 -0.075 0.000 0.957 276 S CB -0.053 63.068 63.200 -0.132 0.000 0.764 276 S HN 0.676 nan 8.310 nan 0.000 0.514 277 G N 0.468 109.218 108.800 -0.083 0.000 2.176 277 G HA2 -0.069 3.893 3.960 0.002 0.000 0.252 277 G HA3 -0.069 3.893 3.960 0.002 0.000 0.252 277 G C 0.889 175.743 174.900 -0.076 0.000 1.024 277 G CA 0.361 45.429 45.100 -0.054 0.000 0.755 277 G HN 1.380 nan 8.290 nan 0.000 0.507 278 G N -3.128 105.590 108.800 -0.135 0.000 2.179 278 G HA2 0.015 3.977 3.960 0.002 0.000 0.260 278 G HA3 0.015 3.977 3.960 0.002 0.000 0.260 278 G C 0.280 175.111 174.900 -0.115 0.000 0.977 278 G CA 0.643 45.655 45.100 -0.146 0.000 0.641 278 G HN 1.766 nan 8.290 nan 0.000 0.533 279 V N 0.609 120.468 119.914 -0.090 0.000 2.483 279 V HA 0.763 4.884 4.120 0.002 0.000 0.297 279 V C -0.446 175.622 176.094 -0.044 0.000 1.027 279 V CA -0.819 61.449 62.300 -0.053 0.000 0.855 279 V CB 1.761 33.569 31.823 -0.024 0.000 0.995 279 V HN 0.456 nan 8.190 nan 0.000 0.424 280 L N 4.233 125.436 121.223 -0.034 0.000 2.406 280 L HA 0.851 5.192 4.340 0.002 0.000 0.272 280 L C 0.715 177.593 176.870 0.013 0.000 0.980 280 L CA 1.060 55.897 54.840 -0.005 0.000 0.831 280 L CB 1.601 43.655 42.059 -0.009 0.000 1.253 280 L HN 0.901 nan 8.230 nan 0.000 0.406 281 G N 3.107 111.916 108.800 0.016 0.000 2.168 281 G HA2 -0.037 3.925 3.960 0.002 0.000 0.257 281 G HA3 -0.037 3.925 3.960 0.002 0.000 0.257 281 G C 1.025 175.920 174.900 -0.009 0.000 0.997 281 G CA 0.663 45.766 45.100 0.006 0.000 0.708 281 G HN 2.110 nan 8.290 nan 0.000 0.520 282 G N -2.073 106.722 108.800 -0.009 0.000 2.157 282 G HA2 -0.141 3.820 3.960 0.002 0.000 0.239 282 G HA3 -0.141 3.820 3.960 0.002 0.000 0.239 282 G C 0.141 175.037 174.900 -0.007 0.000 0.982 282 G CA 0.979 46.070 45.100 -0.014 0.000 0.650 282 G HN 1.196 nan 8.290 nan 0.000 0.527 283 M N 1.040 120.639 119.600 -0.002 0.000 2.572 283 M HA 0.534 5.016 4.480 0.002 0.000 0.299 283 M C 0.668 176.967 176.300 -0.003 0.000 1.205 283 M CA -0.516 54.786 55.300 0.004 0.000 0.876 283 M CB 2.296 34.905 32.600 0.014 0.000 1.728 283 M HN 0.456 nan 8.290 nan 0.000 0.458 284 S N 0.901 116.600 115.700 -0.002 0.000 2.549 284 S HA 0.088 4.559 4.470 0.002 0.000 0.286 284 S C 0.387 174.982 174.600 -0.008 0.000 1.314 284 S CA -0.352 57.839 58.200 -0.016 0.000 1.062 284 S CB 0.113 63.307 63.200 -0.009 0.000 0.865 284 S HN 0.825 nan 8.310 nan 0.000 0.498 285 N N 1.980 120.650 118.700 -0.050 0.000 2.236 285 N HA 0.228 4.969 4.740 0.002 0.000 0.196 285 N C 1.174 176.707 175.510 0.038 0.000 1.114 285 N CA 0.377 53.415 53.050 -0.020 0.000 0.859 285 N CB -0.028 38.333 38.487 -0.210 0.000 0.982 285 N HN 1.122 nan 8.380 nan 0.000 0.493 286 G N -0.484 108.317 108.800 0.002 0.000 2.279 286 G HA2 -0.245 3.716 3.960 0.002 0.000 0.223 286 G HA3 -0.245 3.716 3.960 0.002 0.000 0.223 286 G C -0.075 174.824 174.900 -0.002 0.000 1.015 286 G CA -0.036 45.084 45.100 0.033 0.000 0.621 286 G HN 0.354 nan 8.290 nan 0.000 0.506 287 E N 1.563 121.720 120.200 -0.072 0.000 2.376 287 E HA 0.377 4.728 4.350 0.002 0.000 0.254 287 E C 0.609 177.163 176.600 -0.077 0.000 1.213 287 E CA -0.310 56.040 56.400 -0.084 0.000 0.945 287 E CB 0.254 29.842 29.700 -0.186 0.000 1.057 287 E HN 0.649 nan 8.360 nan 0.000 0.479 288 E N 0.540 120.700 120.200 -0.066 0.000 2.413 288 E HA 0.077 4.428 4.350 0.002 0.000 0.263 288 E C -0.093 176.465 176.600 -0.069 0.000 1.015 288 E CA 0.145 56.505 56.400 -0.067 0.000 0.916 288 E CB 0.418 30.080 29.700 -0.064 0.000 0.947 288 E HN 0.269 nan 8.360 nan 0.000 0.440 289 I N 4.079 124.610 120.570 -0.063 0.000 2.352 289 I HA 0.100 4.272 4.170 0.002 0.000 0.290 289 I C -0.187 175.906 176.117 -0.040 0.000 1.036 289 I CA -0.290 60.980 61.300 -0.051 0.000 1.336 289 I CB 0.474 38.449 38.000 -0.042 0.000 1.407 289 I HN 0.275 nan 8.210 nan 0.000 0.497 290 I N 7.910 128.465 120.570 -0.025 0.000 2.389 290 I HA 0.416 4.588 4.170 0.002 0.000 0.288 290 I C -0.265 175.855 176.117 0.005 0.000 0.999 290 I CA -0.576 60.721 61.300 -0.005 0.000 1.129 290 I CB 1.602 39.606 38.000 0.006 0.000 1.288 290 I HN 0.133 nan 8.210 nan 0.000 0.444 291 V N 7.156 127.076 119.914 0.010 0.000 2.709 291 V HA 0.540 4.661 4.120 0.002 0.000 0.308 291 V C -0.069 176.035 176.094 0.015 0.000 1.062 291 V CA -0.847 61.462 62.300 0.017 0.000 0.901 291 V CB 2.747 34.579 31.823 0.015 0.000 1.003 291 V HN 0.620 nan 8.190 nan 0.000 0.425 292 R N 2.440 122.957 120.500 0.028 0.000 2.494 292 R HA 0.791 5.133 4.340 0.002 0.000 0.305 292 R C -1.542 174.778 176.300 0.033 0.000 0.959 292 R CA -0.627 55.479 56.100 0.009 0.000 0.864 292 R CB 2.377 32.698 30.300 0.035 0.000 1.159 292 R HN 0.542 nan 8.270 nan 0.000 0.446 293 V N 3.604 123.500 119.914 -0.030 0.000 2.409 293 V HA 0.262 4.383 4.120 0.002 0.000 0.291 293 V C -0.789 175.221 176.094 -0.141 0.000 1.020 293 V CA -0.979 61.288 62.300 -0.055 0.000 0.848 293 V CB 1.486 33.259 31.823 -0.084 0.000 0.990 293 V HN 0.721 nan 8.190 nan 0.000 0.430 294 H N 4.474 123.454 119.070 -0.150 0.000 2.552 294 H HA 0.597 5.155 4.556 0.002 0.000 0.311 294 H C -0.824 174.393 175.328 -0.186 0.000 1.071 294 H CA -0.349 55.659 56.048 -0.067 0.000 1.307 294 H CB 0.697 30.438 29.762 -0.036 0.000 1.416 294 H HN 0.490 nan 8.280 nan 0.000 0.464 295 F N 2.292 122.285 119.950 0.073 0.000 2.421 295 F HA 0.285 4.813 4.527 0.002 0.000 0.337 295 F C 0.779 176.605 175.800 0.044 0.000 1.105 295 F CA -1.100 56.929 58.000 0.047 0.000 1.049 295 F CB 1.174 40.188 39.000 0.023 0.000 1.139 295 F HN 0.440 nan 8.300 nan 0.000 0.479 296 K N 3.412 123.929 120.400 0.195 0.000 2.138 296 K HA 0.453 4.774 4.320 0.002 0.000 0.251 296 K C -2.768 173.903 176.600 0.118 0.000 1.015 296 K CA -1.567 54.789 56.287 0.115 0.000 0.917 296 K CB 0.221 32.756 32.500 0.058 0.000 1.021 296 K HN 0.231 nan 8.250 nan 0.000 0.485 297 P HA -0.021 nan 4.420 nan 0.000 0.272 297 P C -0.583 176.737 177.300 0.033 0.000 1.223 297 P CA -0.172 62.959 63.100 0.051 0.000 0.784 297 P CB 0.275 31.997 31.700 0.038 0.000 0.923 298 T N 4.474 119.042 114.554 0.025 0.000 2.891 298 T HA 0.009 4.360 4.350 0.002 0.000 0.296 298 T C -1.394 173.292 174.700 -0.023 0.000 1.025 298 T CA -0.161 61.943 62.100 0.007 0.000 1.149 298 T CB -0.598 68.285 68.868 0.025 0.000 1.007 298 T HN 0.383 nan 8.240 nan 0.000 0.528 299 P HA -0.022 nan 4.420 nan 0.000 0.215 299 P C 0.356 177.645 177.300 -0.018 0.000 1.157 299 P CA 0.701 63.712 63.100 -0.149 0.000 0.863 299 P CB 0.200 31.560 31.700 -0.567 0.000 0.787 300 S N 0.886 116.600 115.700 0.023 0.000 2.455 300 S HA 0.303 4.774 4.470 0.002 0.000 0.278 300 S C 0.483 174.899 174.600 -0.308 0.000 1.216 300 S CA -0.110 57.992 58.200 -0.163 0.000 1.055 300 S CB -0.860 62.111 63.200 -0.382 0.000 0.939 300 S HN 0.050 nan 8.310 nan 0.000 0.494 301 I N -0.206 120.266 120.570 -0.164 0.000 2.647 301 I HA 0.491 4.662 4.170 0.002 0.000 0.295 301 I C -0.517 175.740 176.117 0.233 0.000 1.078 301 I CA -1.082 60.267 61.300 0.082 0.000 1.048 301 I CB 1.722 39.789 38.000 0.111 0.000 1.239 301 I HN 0.533 nan 8.210 nan 0.000 0.421 302 F N 4.699 124.779 119.950 0.217 0.000 2.666 302 F HA 0.347 4.875 4.527 0.002 0.000 0.362 302 F C -0.216 175.607 175.800 0.039 0.000 1.190 302 F CA -0.080 57.996 58.000 0.127 0.000 1.328 302 F CB 0.016 39.029 39.000 0.023 0.000 1.682 302 F HN 0.637 nan 8.300 nan 0.000 0.623 303 Q N 2.683 122.648 119.800 0.276 0.000 2.416 303 Q HA 0.352 4.693 4.340 0.002 0.000 0.281 303 Q C -2.654 173.414 176.000 0.113 0.000 1.067 303 Q CA -2.233 53.640 55.803 0.116 0.000 0.809 303 Q CB 2.617 31.409 28.738 0.089 0.000 1.418 303 Q HN 0.192 nan 8.270 nan 0.000 0.411 304 P HA 0.039 nan 4.420 nan 0.000 0.271 304 P C -1.407 175.924 177.300 0.051 0.000 1.226 304 P CA 0.158 63.295 63.100 0.061 0.000 0.765 304 P CB 0.481 32.203 31.700 0.038 0.000 0.835 305 Q N 2.604 122.435 119.800 0.051 0.000 2.323 305 Q HA 0.408 4.749 4.340 0.002 0.000 0.271 305 Q C -0.409 175.612 176.000 0.035 0.000 1.048 305 Q CA -0.834 54.993 55.803 0.041 0.000 0.792 305 Q CB 2.696 31.462 28.738 0.047 0.000 1.280 305 Q HN 0.325 nan 8.270 nan 0.000 0.441 306 R N 1.042 121.558 120.500 0.026 0.000 2.389 306 R HA 0.442 4.784 4.340 0.002 0.000 0.295 306 R C 0.072 176.388 176.300 0.027 0.000 1.075 306 R CA 0.261 56.376 56.100 0.024 0.000 1.005 306 R CB 1.128 31.438 30.300 0.017 0.000 0.987 306 R HN 0.611 nan 8.270 nan 0.000 0.452 307 T N 1.947 116.522 114.554 0.035 0.000 2.630 307 T HA 0.595 4.946 4.350 0.002 0.000 0.300 307 T C -1.468 173.271 174.700 0.064 0.000 1.261 307 T CA -0.730 61.404 62.100 0.056 0.000 1.060 307 T CB 0.888 69.802 68.868 0.077 0.000 1.670 307 T HN 0.585 nan 8.240 nan 0.000 0.473 308 I N 0.075 120.711 120.570 0.109 0.000 3.074 308 I HA 0.801 4.972 4.170 0.002 0.000 0.310 308 I C -1.176 174.900 176.117 -0.068 0.000 1.153 308 I CA -1.221 60.124 61.300 0.075 0.000 0.993 308 I CB 2.179 40.278 38.000 0.165 0.000 1.237 308 I HN 0.732 nan 8.210 nan 0.000 0.443 309 D N 2.385 122.684 120.400 -0.168 0.000 2.466 309 D HA 0.252 4.893 4.640 0.002 0.000 0.262 309 D C 1.268 177.189 176.300 -0.632 0.000 1.177 309 D CA -0.662 53.096 54.000 -0.403 0.000 1.035 309 D CB 0.941 41.601 40.800 -0.233 0.000 1.105 309 D HN 0.773 nan 8.370 nan 0.000 0.551 310 I N -2.862 117.215 120.570 -0.821 0.000 2.657 310 I HA -0.182 3.989 4.170 0.002 0.000 0.261 310 I C 0.536 176.452 176.117 -0.336 0.000 1.212 310 I CA 1.019 61.797 61.300 -0.870 0.000 1.453 310 I CB -0.569 36.965 38.000 -0.777 0.000 1.092 310 I HN 0.123 nan 8.210 nan 0.000 0.452 311 N N 1.226 119.830 118.700 -0.159 0.000 2.325 311 N HA 0.139 4.880 4.740 0.002 0.000 0.182 311 N C 1.490 177.035 175.510 0.059 0.000 1.088 311 N CA 1.061 54.108 53.050 -0.005 0.000 0.879 311 N CB 1.103 39.583 38.487 -0.011 0.000 0.983 311 N HN 0.639 nan 8.380 nan 0.000 0.471 312 G N 0.670 109.508 108.800 0.064 0.000 2.184 312 G HA2 -0.213 3.748 3.960 0.002 0.000 0.206 312 G HA3 -0.213 3.748 3.960 0.002 0.000 0.206 312 G C -0.179 174.764 174.900 0.072 0.000 0.995 312 G CA -0.540 44.632 45.100 0.120 0.000 0.651 312 G HN 0.198 nan 8.290 nan 0.000 0.511 313 N N 1.812 120.527 118.700 0.026 0.000 2.458 313 N HA 0.293 5.035 4.740 0.002 0.000 0.270 313 N C 0.260 175.778 175.510 0.014 0.000 1.102 313 N CA 0.127 53.187 53.050 0.016 0.000 0.967 313 N CB 0.705 39.190 38.487 -0.003 0.000 1.078 313 N HN 0.543 nan 8.380 nan 0.000 0.471 314 E N 1.164 121.379 120.200 0.025 0.000 2.384 314 E HA 0.184 4.536 4.350 0.002 0.000 0.266 314 E C 0.003 176.610 176.600 0.012 0.000 1.012 314 E CA -0.067 56.348 56.400 0.025 0.000 0.901 314 E CB 0.513 30.229 29.700 0.027 0.000 0.967 314 E HN 0.646 nan 8.360 nan 0.000 0.435 315 C N 0.340 119.647 119.300 0.010 0.000 3.314 315 C HA 0.528 4.989 4.460 0.002 0.000 0.344 315 C C -0.703 174.295 174.990 0.013 0.000 1.461 315 C CA -1.074 57.947 59.018 0.005 0.000 1.249 315 C CB 1.161 28.894 27.740 -0.011 0.000 1.632 315 C HN 0.855 nan 8.230 nan 0.000 0.452 316 E N -0.050 120.158 120.200 0.014 0.000 2.156 316 E HA 0.491 4.843 4.350 0.002 0.000 0.279 316 E C -1.011 175.606 176.600 0.028 0.000 0.965 316 E CA -0.295 56.120 56.400 0.024 0.000 0.789 316 E CB 1.416 31.133 29.700 0.028 0.000 1.098 316 E HN 0.859 nan 8.360 nan 0.000 0.397 317 C N 7.021 126.343 119.300 0.037 0.000 2.255 317 C HA 0.497 4.958 4.460 0.002 0.000 0.326 317 C C -0.893 174.135 174.990 0.063 0.000 1.258 317 C CA -0.672 58.370 59.018 0.041 0.000 1.676 317 C CB -0.454 27.310 27.740 0.041 0.000 2.314 317 C HN 0.629 nan 8.230 nan 0.000 0.509 318 L N 8.497 129.765 121.223 0.074 0.000 2.442 318 L HA 0.464 4.805 4.340 0.002 0.000 0.261 318 L C -0.907 176.027 176.870 0.107 0.000 1.000 318 L CA -0.184 54.733 54.840 0.129 0.000 0.882 318 L CB 1.195 43.342 42.059 0.146 0.000 1.207 318 L HN 0.737 nan 8.230 nan 0.000 0.443 319 L N 4.934 126.221 121.223 0.106 0.000 2.334 319 L HA 0.244 4.585 4.340 0.002 0.000 0.286 319 L C 0.354 177.180 176.870 -0.073 0.000 1.108 319 L CA -0.518 54.355 54.840 0.055 0.000 0.875 319 L CB 0.268 42.327 42.059 -0.001 0.000 1.246 319 L HN 0.474 nan 8.230 nan 0.000 0.439 320 K N 2.202 122.405 120.400 -0.329 0.000 2.276 320 K HA 0.640 4.961 4.320 0.002 0.000 0.259 320 K C 0.715 176.881 176.600 -0.723 0.000 1.001 320 K CA 0.489 56.193 56.287 -0.972 0.000 0.927 320 K CB 0.614 32.848 32.500 -0.443 0.000 0.969 320 K HN 0.678 nan 8.250 nan 0.000 0.490 321 G N 0.323 108.581 108.800 -0.904 0.000 2.660 321 G HA2 -0.182 3.779 3.960 0.002 0.000 0.247 321 G HA3 -0.182 3.779 3.960 0.002 0.000 0.247 321 G C -1.247 173.193 174.900 -0.766 0.000 1.328 321 G CA -0.852 43.872 45.100 -0.627 0.000 0.884 321 G HN 0.429 nan 8.290 nan 0.000 0.531 322 R N 0.413 120.474 120.500 -0.731 0.000 2.500 322 R HA 0.803 5.144 4.340 0.002 0.000 0.277 322 R C 0.220 176.059 176.300 -0.768 0.000 1.026 322 R CA -0.475 55.329 56.100 -0.492 0.000 1.058 322 R CB 0.788 30.955 30.300 -0.223 0.000 1.078 322 R HN 0.674 nan 8.270 nan 0.000 0.509 323 H N -0.828 118.201 119.070 -0.068 0.000 2.928 323 H HA 0.156 4.714 4.556 0.002 0.000 0.371 323 H C -0.991 174.325 175.328 -0.019 0.000 1.186 323 H CA -0.969 55.048 56.048 -0.052 0.000 1.134 323 H CB 1.716 31.474 29.762 -0.005 0.000 1.824 323 H HN 0.532 nan 8.280 nan 0.000 0.554 324 D N 3.173 123.642 120.400 0.116 0.000 2.412 324 D HA -0.012 4.629 4.640 0.002 0.000 0.257 324 D C -1.393 174.941 176.300 0.057 0.000 1.217 324 D CA -1.143 52.887 54.000 0.051 0.000 0.897 324 D CB 1.030 41.849 40.800 0.032 0.000 1.132 324 D HN 0.259 nan 8.370 nan 0.000 0.493 325 P HA -0.000 nan 4.420 nan 0.000 0.233 325 P C 0.414 177.719 177.300 0.009 0.000 1.167 325 P CA 0.125 63.245 63.100 0.033 0.000 0.770 325 P CB 0.352 32.062 31.700 0.018 0.000 0.837 326 C N 1.375 120.665 119.300 -0.017 0.000 3.220 326 C HA 0.289 4.751 4.460 0.002 0.000 0.352 326 C C 1.799 176.734 174.990 -0.092 0.000 1.031 326 C CA -0.829 58.163 59.018 -0.043 0.000 1.338 326 C CB -1.407 26.302 27.740 -0.050 0.000 1.763 326 C HN 0.259 nan 8.230 nan 0.000 0.548 327 I N 2.479 122.995 120.570 -0.090 0.000 2.850 327 I HA 0.049 4.220 4.170 0.002 0.000 0.266 327 I C 1.930 177.793 176.117 -0.422 0.000 1.257 327 I CA 1.847 63.056 61.300 -0.153 0.000 1.465 327 I CB -0.331 37.635 38.000 -0.056 0.000 1.091 327 I HN 0.579 nan 8.210 nan 0.000 0.467 328 A N 2.193 124.715 122.820 -0.496 0.000 1.972 328 A HA -0.065 4.257 4.320 0.002 0.000 0.219 328 A C 2.281 179.544 177.584 -0.535 0.000 1.169 328 A CA 1.514 53.010 52.037 -0.901 0.000 0.635 328 A CB -0.672 18.113 19.000 -0.359 0.000 0.810 328 A HN 0.549 nan 8.150 nan 0.000 0.446 329 I N -0.934 119.480 120.570 -0.260 0.000 2.113 329 I HA -0.270 3.901 4.170 0.002 0.000 0.238 329 I C 2.750 178.881 176.117 0.023 0.000 1.070 329 I CA 1.556 62.800 61.300 -0.094 0.000 1.332 329 I CB -0.380 37.533 38.000 -0.145 0.000 1.044 329 I HN 0.267 nan 8.210 nan 0.000 0.402 330 R N 0.689 121.162 120.500 -0.046 0.000 2.115 330 R HA -0.051 4.290 4.340 0.002 0.000 0.226 330 R C 2.407 178.694 176.300 -0.022 0.000 1.100 330 R CA 1.128 57.251 56.100 0.039 0.000 0.980 330 R CB -0.590 29.714 30.300 0.006 0.000 0.875 330 R HN 0.459 nan 8.270 nan 0.000 0.445 331 G N 1.041 109.713 108.800 -0.213 0.000 2.442 331 G HA2 -0.323 3.638 3.960 0.002 0.000 0.219 331 G HA3 -0.323 3.638 3.960 0.002 0.000 0.219 331 G C 1.528 176.431 174.900 0.005 0.000 1.141 331 G CA 1.106 46.077 45.100 -0.216 0.000 0.763 331 G HN 0.451 nan 8.290 nan 0.000 0.554 332 S N 0.387 116.056 115.700 -0.052 0.000 2.370 332 S HA -0.150 4.321 4.470 0.002 0.000 0.226 332 S C 2.265 176.873 174.600 0.013 0.000 1.033 332 S CA 1.625 59.855 58.200 0.049 0.000 1.011 332 S CB -0.609 62.615 63.200 0.039 0.000 0.852 332 S HN 0.132 nan 8.310 nan 0.000 0.457 333 V N 1.725 121.621 119.914 -0.031 0.000 2.358 333 V HA -0.103 4.018 4.120 0.002 0.000 0.246 333 V C 2.682 178.765 176.094 -0.018 0.000 1.047 333 V CA 1.541 63.790 62.300 -0.084 0.000 1.035 333 V CB -0.792 30.968 31.823 -0.104 0.000 0.658 333 V HN 0.487 nan 8.190 nan 0.000 0.452 334 V N -1.130 118.804 119.914 0.034 0.000 2.427 334 V HA -0.269 3.852 4.120 0.002 0.000 0.248 334 V C 2.516 178.653 176.094 0.072 0.000 1.051 334 V CA 2.038 64.373 62.300 0.059 0.000 1.048 334 V CB -0.890 30.992 31.823 0.099 0.000 0.666 334 V HN 0.625 nan 8.190 nan 0.000 0.456 335 C N -0.191 119.171 119.300 0.104 0.000 2.425 335 C HA -0.163 4.298 4.460 0.002 0.000 0.277 335 C C 2.775 177.794 174.990 0.048 0.000 1.280 335 C CA 1.375 60.451 59.018 0.097 0.000 1.744 335 C CB -0.828 26.998 27.740 0.143 0.000 1.989 335 C HN 0.690 nan 8.230 nan 0.000 0.491 336 E N 0.876 121.090 120.200 0.024 0.000 2.077 336 E HA -0.172 4.179 4.350 0.002 0.000 0.193 336 E C 2.128 178.722 176.600 -0.011 0.000 0.989 336 E CA 1.459 57.855 56.400 -0.006 0.000 0.800 336 E CB -0.013 29.663 29.700 -0.040 0.000 0.746 336 E HN 0.579 nan 8.360 nan 0.000 0.452 337 S N 0.706 116.401 115.700 -0.008 0.000 2.368 337 S HA -0.109 4.362 4.470 0.002 0.000 0.225 337 S C 1.966 176.577 174.600 0.018 0.000 1.030 337 S CA 0.827 59.023 58.200 -0.006 0.000 0.999 337 S CB -0.173 63.024 63.200 -0.005 0.000 0.844 337 S HN 0.267 nan 8.310 nan 0.000 0.459 338 L N 0.682 121.924 121.223 0.032 0.000 2.093 338 L HA -0.056 4.285 4.340 0.002 0.000 0.208 338 L C 2.344 179.233 176.870 0.032 0.000 1.085 338 L CA 0.619 55.483 54.840 0.041 0.000 0.755 338 L CB -0.431 41.658 42.059 0.050 0.000 0.904 338 L HN 0.279 nan 8.230 nan 0.000 0.435 339 L N 0.146 121.382 121.223 0.022 0.000 2.093 339 L HA -0.114 4.227 4.340 0.002 0.000 0.208 339 L C 2.583 179.459 176.870 0.009 0.000 1.085 339 L CA 1.930 56.777 54.840 0.013 0.000 0.755 339 L CB -0.671 41.389 42.059 0.003 0.000 0.904 339 L HN 0.132 nan 8.230 nan 0.000 0.435 340 A N -0.582 122.241 122.820 0.005 0.000 1.898 340 A HA -0.143 4.178 4.320 0.002 0.000 0.216 340 A C 2.257 179.855 177.584 0.024 0.000 1.181 340 A CA 1.876 53.915 52.037 0.003 0.000 0.620 340 A CB -0.827 18.167 19.000 -0.010 0.000 0.819 340 A HN 0.485 nan 8.150 nan 0.000 0.442 341 L N -0.678 120.566 121.223 0.036 0.000 2.046 341 L HA -0.158 4.184 4.340 0.002 0.000 0.208 341 L C 2.548 179.450 176.870 0.053 0.000 1.077 341 L CA 1.084 55.957 54.840 0.055 0.000 0.747 341 L CB -0.489 41.608 42.059 0.064 0.000 0.896 341 L HN 0.245 nan 8.230 nan 0.000 0.432 342 V N -0.454 119.486 119.914 0.044 0.000 2.307 342 V HA -0.274 3.847 4.120 0.002 0.000 0.245 342 V C 2.375 178.492 176.094 0.038 0.000 1.045 342 V CA 1.400 63.725 62.300 0.043 0.000 1.024 342 V CB -0.338 31.506 31.823 0.034 0.000 0.651 342 V HN 0.236 nan 8.190 nan 0.000 0.449 343 L N 0.396 121.635 121.223 0.027 0.000 2.046 343 L HA -0.098 4.243 4.340 0.002 0.000 0.208 343 L C 2.595 179.481 176.870 0.027 0.000 1.077 343 L CA 2.267 57.118 54.840 0.019 0.000 0.747 343 L CB -1.299 40.762 42.059 0.005 0.000 0.896 343 L HN 0.294 nan 8.230 nan 0.000 0.432 344 A N -0.929 121.912 122.820 0.035 0.000 1.933 344 A HA -0.263 4.058 4.320 0.002 0.000 0.218 344 A C 2.141 179.765 177.584 0.068 0.000 1.175 344 A CA 1.872 53.937 52.037 0.047 0.000 0.628 344 A CB -0.717 18.317 19.000 0.058 0.000 0.814 344 A HN 0.441 nan 8.150 nan 0.000 0.444 345 D N -0.702 119.746 120.400 0.080 0.000 2.097 345 D HA -0.154 4.487 4.640 0.002 0.000 0.195 345 D C 1.945 178.296 176.300 0.085 0.000 0.989 345 D CA 1.423 55.489 54.000 0.109 0.000 0.827 345 D CB -0.191 40.670 40.800 0.101 0.000 0.966 345 D HN 0.242 nan 8.370 nan 0.000 0.456 346 M N 0.027 119.662 119.600 0.058 0.000 2.213 346 M HA -0.092 4.389 4.480 0.002 0.000 0.263 346 M C 2.294 178.608 176.300 0.024 0.000 1.062 346 M CA 0.528 55.853 55.300 0.041 0.000 1.105 346 M CB -0.773 31.846 32.600 0.031 0.000 1.385 346 M HN 0.003 nan 8.290 nan 0.000 0.417 347 V N 0.465 120.389 119.914 0.017 0.000 2.427 347 V HA -0.239 3.882 4.120 0.002 0.000 0.248 347 V C 2.444 178.522 176.094 -0.027 0.000 1.051 347 V CA 1.330 63.626 62.300 -0.006 0.000 1.048 347 V CB -0.529 31.291 31.823 -0.005 0.000 0.666 347 V HN 0.387 nan 8.190 nan 0.000 0.456 348 L N -1.013 120.202 121.223 -0.014 0.000 2.072 348 L HA -0.102 4.240 4.340 0.002 0.000 0.205 348 L C 2.327 179.127 176.870 -0.117 0.000 1.079 348 L CA 1.276 56.070 54.840 -0.078 0.000 0.752 348 L CB -0.459 41.582 42.059 -0.030 0.000 0.906 348 L HN 0.265 nan 8.230 nan 0.000 0.436 349 L N -0.084 121.115 121.223 -0.039 0.000 2.131 349 L HA -0.208 4.133 4.340 0.002 0.000 0.210 349 L C 2.148 179.016 176.870 -0.002 0.000 1.092 349 L CA 1.153 55.982 54.840 -0.019 0.000 0.759 349 L CB -0.609 41.473 42.059 0.038 0.000 0.903 349 L HN 0.360 nan 8.230 nan 0.000 0.435 350 N N 0.365 119.069 118.700 0.008 0.000 2.512 350 N HA -0.114 4.627 4.740 0.002 0.000 0.183 350 N C 1.698 177.253 175.510 0.076 0.000 1.073 350 N CA 0.603 53.681 53.050 0.046 0.000 0.911 350 N CB -0.097 38.413 38.487 0.038 0.000 0.964 350 N HN 0.269 nan 8.380 nan 0.000 0.447 351 L N -0.419 120.801 121.223 -0.005 0.000 2.353 351 L HA -0.096 4.246 4.340 0.002 0.000 0.220 351 L C 1.774 178.748 176.870 0.173 0.000 1.133 351 L CA 1.445 56.276 54.840 -0.015 0.000 0.798 351 L CB -0.727 41.268 42.059 -0.106 0.000 0.922 351 L HN 0.393 nan 8.230 nan 0.000 0.445 352 T N -5.911 108.719 114.554 0.127 0.000 3.107 352 T HA 0.072 4.423 4.350 0.002 0.000 0.249 352 T C 1.786 176.553 174.700 0.111 0.000 1.096 352 T CA 0.407 62.578 62.100 0.119 0.000 1.012 352 T CB 0.245 69.145 68.868 0.053 0.000 0.977 352 T HN 0.096 nan 8.240 nan 0.000 0.527 353 S N 1.568 117.365 115.700 0.161 0.000 2.356 353 S HA 0.034 4.506 4.470 0.002 0.000 0.223 353 S C 0.766 175.290 174.600 -0.127 0.000 1.032 353 S CA 0.934 59.163 58.200 0.048 0.000 1.005 353 S CB -0.110 63.161 63.200 0.119 0.000 0.867 353 S HN 0.615 nan 8.310 nan 0.000 0.449 354 K N 0.042 120.196 120.400 -0.410 0.000 2.259 354 K HA 0.385 4.706 4.320 0.002 0.000 0.252 354 K C 0.347 176.734 176.600 -0.354 0.000 0.936 354 K CA -0.491 55.476 56.287 -0.532 0.000 0.810 354 K CB 1.726 33.664 32.500 -0.938 0.000 1.143 354 K HN -0.096 nan 8.250 nan 0.000 0.427 355 I N 3.102 123.560 120.570 -0.185 0.000 2.454 355 I HA -0.254 3.917 4.170 0.002 0.000 0.254 355 I C 2.054 178.141 176.117 -0.049 0.000 1.156 355 I CA 1.696 62.951 61.300 -0.075 0.000 1.433 355 I CB -0.188 37.782 38.000 -0.049 0.000 1.082 355 I HN 0.763 nan 8.210 nan 0.000 0.432 356 E N -0.676 119.454 120.200 -0.117 0.000 2.204 356 E HA -0.280 4.072 4.350 0.002 0.000 0.195 356 E C 2.099 178.765 176.600 0.111 0.000 0.990 356 E CA 1.508 57.892 56.400 -0.027 0.000 0.821 356 E CB -0.906 28.762 29.700 -0.053 0.000 0.750 356 E HN 0.666 nan 8.360 nan 0.000 0.477 357 Y N 0.592 120.902 120.300 0.017 0.000 2.163 357 Y HA -0.166 4.385 4.550 0.002 0.000 0.288 357 Y C 2.343 178.260 175.900 0.028 0.000 1.136 357 Y CA 0.107 58.213 58.100 0.010 0.000 1.147 357 Y CB -0.060 38.402 38.460 0.002 0.000 0.987 357 Y HN 0.025 nan 8.280 nan 0.000 0.509 358 L N 0.646 122.006 121.223 0.229 0.000 2.017 358 L HA -0.238 4.104 4.340 0.002 0.000 0.208 358 L C 2.173 179.191 176.870 0.247 0.000 1.073 358 L CA 1.775 56.768 54.840 0.255 0.000 0.745 358 L CB -0.713 41.476 42.059 0.216 0.000 0.894 358 L HN 0.073 nan 8.230 nan 0.000 0.432 359 K N -1.152 119.342 120.400 0.157 0.000 2.063 359 K HA -0.157 4.164 4.320 0.002 0.000 0.208 359 K C 2.019 178.681 176.600 0.103 0.000 1.048 359 K CA 1.858 58.218 56.287 0.122 0.000 0.928 359 K CB -0.487 32.057 32.500 0.073 0.000 0.713 359 K HN 0.313 nan 8.250 nan 0.000 0.442 360 T N 1.458 116.065 114.554 0.090 0.000 2.788 360 T HA -0.066 4.286 4.350 0.002 0.000 0.268 360 T C 1.856 176.559 174.700 0.004 0.000 1.044 360 T CA 1.037 63.168 62.100 0.051 0.000 1.139 360 T CB -0.075 68.830 68.868 0.061 0.000 0.867 360 T HN 0.154 nan 8.240 nan 0.000 0.454 361 I N -0.960 119.590 120.570 -0.034 0.000 2.584 361 I HA -0.014 4.157 4.170 0.002 0.000 0.255 361 I C 1.735 177.703 176.117 -0.250 0.000 1.145 361 I CA 1.107 62.294 61.300 -0.188 0.000 1.462 361 I CB -0.058 37.744 38.000 -0.331 0.000 1.102 361 I HN 0.231 nan 8.210 nan 0.000 0.433 362 Y N 0.297 120.607 120.300 0.016 0.000 2.479 362 Y HA 0.083 4.634 4.550 0.002 0.000 0.283 362 Y C 2.215 178.121 175.900 0.010 0.000 1.109 362 Y CA 0.432 58.539 58.100 0.012 0.000 1.239 362 Y CB -0.127 38.340 38.460 0.012 0.000 1.108 362 Y HN 0.117 nan 8.280 nan 0.000 0.548 363 N N -0.098 118.696 118.700 0.157 0.000 2.432 363 N HA -0.030 4.711 4.740 0.002 0.000 0.174 363 N C 0.466 176.010 175.510 0.056 0.000 1.037 363 N CA 0.668 53.774 53.050 0.093 0.000 0.892 363 N CB -0.053 38.480 38.487 0.076 0.000 1.049 363 N HN 0.412 nan 8.380 nan 0.000 0.442 364 E N 0.738 120.964 120.200 0.042 0.000 2.311 364 E HA 0.086 4.437 4.350 0.002 0.000 0.198 364 E C -0.349 176.256 176.600 0.009 0.000 1.115 364 E CA -0.172 56.241 56.400 0.022 0.000 1.140 364 E CB -0.063 29.647 29.700 0.017 0.000 1.204 364 E HN 0.246 nan 8.360 nan 0.000 0.446 365 N N 0.000 118.710 118.700 0.016 0.000 1.763 365 N HA 0.000 4.741 4.740 0.002 0.000 0.220 365 N CA 0.000 53.052 53.050 0.004 0.000 0.885 365 N CB 0.000 38.480 38.487 -0.013 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667