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 1h1n_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVFQWFGSNE SGAEFGSQNL PGVEGKDYIW PDPNTIDTLI SKGMNIFRVP DATA SEQUENCE FMMERLVPNS MTGSPDPNYL ADLIATVNAI TQKGAYAVVD PHNYGRYYNS DATA SEQUENCE IISSPSDFET FWKTVASQFA SNPLVIFDTD NEYHDMDQTL VLNLNQAAID DATA SEQUENCE GIRSAGATSQ YIFVEGNSWT GAWTWTNVND NMKSLTDPSD KIIYEMHQYL DATA SEQUENCE DSDGSGTSAT cVSSTIGQER ITSATQWLRA NGKKGIIGEF AGGADNVcET DATA SEQUENCE AITGMLDYMA QNTDVWTGAI WWAAGPWWGD YIFSMEPDNG IAYQQILPIL DATA SEQUENCE TPYL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.565 176.600 -0.058 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.535 32.500 0.058 0.000 1.064 3 V N 0.464 120.316 119.914 -0.104 0.000 2.500 3 V HA 0.152 4.272 4.120 -0.000 0.000 0.243 3 V C 0.279 176.129 176.094 -0.406 0.000 1.039 3 V CA 1.015 63.126 62.300 -0.316 0.000 1.053 3 V CB -0.439 31.103 31.823 -0.468 0.000 0.695 3 V HN 0.538 nan 8.190 nan 0.000 0.463 4 F N -0.679 119.324 119.950 0.089 0.000 2.541 4 F HA 0.400 4.927 4.527 -0.000 0.000 0.331 4 F C 1.329 177.123 175.800 -0.009 0.000 1.057 4 F CA -0.738 57.306 58.000 0.073 0.000 0.975 4 F CB 1.236 40.342 39.000 0.176 0.000 1.246 4 F HN -0.214 nan 8.300 nan 0.000 0.484 5 Q N 0.799 120.638 119.800 0.064 0.000 2.096 5 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 5 Q C -0.663 175.151 176.000 -0.310 0.000 0.982 5 Q CA 1.591 57.198 55.803 -0.326 0.000 0.850 5 Q CB 0.193 28.489 28.738 -0.738 0.000 0.901 5 Q HN 0.508 nan 8.270 nan 0.000 0.422 6 W N -0.620 120.750 121.300 0.117 0.000 2.883 6 W HA 0.474 5.134 4.660 -0.000 0.000 0.335 6 W C -1.458 175.160 176.519 0.164 0.000 1.083 6 W CA -0.980 56.411 57.345 0.076 0.000 1.233 6 W CB 0.932 30.364 29.460 -0.047 0.000 1.412 6 W HN 0.000 nan 8.180 nan 0.000 0.490 7 F N 1.571 121.677 119.950 0.261 0.000 2.607 7 F HA 0.657 5.184 4.527 -0.000 0.000 0.322 7 F C 0.125 175.966 175.800 0.067 0.000 1.176 7 F CA -0.070 58.026 58.000 0.159 0.000 0.977 7 F CB 1.473 40.607 39.000 0.224 0.000 1.242 7 F HN 0.421 nan 8.300 nan 0.000 0.465 8 G N 1.854 110.611 108.800 -0.073 0.000 2.562 8 G HA2 0.493 4.453 3.960 -0.000 0.000 0.190 8 G HA3 0.493 4.453 3.960 -0.000 0.000 0.190 8 G C -1.783 173.044 174.900 -0.122 0.000 1.196 8 G CA -0.359 44.650 45.100 -0.152 0.000 0.986 8 G HN 0.708 nan 8.290 nan 0.000 0.512 9 S N -0.589 114.995 115.700 -0.192 0.000 2.541 9 S HA 0.533 5.003 4.470 -0.000 0.000 0.271 9 S C -1.024 173.631 174.600 0.092 0.000 1.133 9 S CA -0.755 57.477 58.200 0.054 0.000 0.876 9 S CB 1.309 64.624 63.200 0.192 0.000 1.105 9 S HN 0.561 nan 8.310 nan 0.000 0.470 10 N N 2.432 121.200 118.700 0.113 0.000 2.479 10 N HA 0.138 4.878 4.740 -0.000 0.000 0.257 10 N C -0.805 174.758 175.510 0.089 0.000 1.232 10 N CA 0.232 53.341 53.050 0.098 0.000 0.920 10 N CB 0.466 38.972 38.487 0.033 0.000 1.105 10 N HN 0.580 nan 8.380 nan 0.000 0.444 11 E N 1.336 121.596 120.200 0.099 0.000 2.593 11 E HA 0.208 4.558 4.350 -0.000 0.000 0.232 11 E C -0.824 175.752 176.600 -0.039 0.000 1.026 11 E CA -0.325 56.120 56.400 0.076 0.000 0.772 11 E CB 0.837 30.622 29.700 0.140 0.000 1.310 11 E HN 0.360 nan 8.360 nan 0.000 0.413 12 S N -0.393 115.244 115.700 -0.105 0.000 2.585 12 S HA 0.720 5.190 4.470 -0.000 0.000 0.277 12 S C 1.031 175.271 174.600 -0.599 0.000 1.241 12 S CA 0.105 58.167 58.200 -0.230 0.000 1.041 12 S CB 1.751 64.911 63.200 -0.066 0.000 0.987 12 S HN 0.681 nan 8.310 nan 0.000 0.512 13 G N 0.428 108.758 108.800 -0.784 0.000 3.685 13 G HA2 0.010 3.970 3.960 -0.000 0.000 0.215 13 G HA3 0.010 3.970 3.960 -0.000 0.000 0.215 13 G C 0.826 175.232 174.900 -0.824 0.000 0.987 13 G CA 0.256 44.582 45.100 -1.291 0.000 0.884 13 G HN 0.826 nan 8.290 nan 0.000 0.406 14 A N 1.063 123.455 122.820 -0.713 0.000 2.167 14 A HA 0.309 4.629 4.320 -0.000 0.000 0.214 14 A C 1.774 179.134 177.584 -0.372 0.000 1.151 14 A CA 2.068 53.598 52.037 -0.845 0.000 0.735 14 A CB -0.239 17.682 19.000 -1.798 0.000 0.802 14 A HN 0.541 nan 8.150 nan 0.000 0.467 15 E N -0.899 119.215 120.200 -0.144 0.000 2.476 15 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 15 E C -0.504 176.240 176.600 0.240 0.000 1.029 15 E CA -0.561 55.870 56.400 0.051 0.000 0.896 15 E CB -0.432 29.307 29.700 0.064 0.000 1.012 15 E HN 0.260 nan 8.360 nan 0.000 0.475 16 F N 1.895 121.821 119.950 -0.040 0.000 2.485 16 F HA 0.399 4.926 4.527 -0.000 0.000 0.327 16 F C 1.917 177.778 175.800 0.102 0.000 1.203 16 F CA 0.857 58.876 58.000 0.032 0.000 1.295 16 F CB 0.251 39.288 39.000 0.061 0.000 1.191 16 F HN 0.223 nan 8.300 nan 0.000 0.588 17 G N 0.993 109.927 108.800 0.222 0.000 2.366 17 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.299 17 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.299 17 G C 0.977 175.951 174.900 0.122 0.000 1.020 17 G CA 0.673 45.870 45.100 0.163 0.000 1.026 17 G HN 0.995 nan 8.290 nan 0.000 0.512 18 S N -0.621 115.129 115.700 0.083 0.000 2.507 18 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 18 S C 2.091 176.706 174.600 0.025 0.000 0.988 18 S CA 1.387 59.620 58.200 0.055 0.000 0.944 18 S CB -0.022 63.221 63.200 0.072 0.000 0.762 18 S HN 0.886 nan 8.310 nan 0.000 0.526 19 Q N 1.165 120.984 119.800 0.032 0.000 2.436 19 Q HA 0.087 4.427 4.340 -0.000 0.000 0.209 19 Q C -0.575 175.445 176.000 0.033 0.000 0.965 19 Q CA 0.654 56.471 55.803 0.023 0.000 0.910 19 Q CB -0.624 28.125 28.738 0.018 0.000 0.980 19 Q HN 0.443 nan 8.270 nan 0.000 0.491 20 N N 1.147 119.878 118.700 0.052 0.000 2.558 20 N HA 0.435 5.175 4.740 -0.000 0.000 0.242 20 N C -1.365 174.182 175.510 0.063 0.000 0.979 20 N CA -0.163 52.928 53.050 0.067 0.000 0.931 20 N CB 1.208 39.751 38.487 0.094 0.000 1.122 20 N HN 0.133 nan 8.380 nan 0.000 0.508 21 L N 3.015 124.264 121.223 0.044 0.000 2.349 21 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 21 L C -0.898 176.011 176.870 0.064 0.000 0.996 21 L CA -1.319 53.537 54.840 0.026 0.000 0.825 21 L CB 1.999 44.047 42.059 -0.018 0.000 1.243 21 L HN 0.325 nan 8.230 nan 0.000 0.412 22 P HA 0.083 nan 4.420 nan 0.000 0.229 22 P C 0.662 178.032 177.300 0.116 0.000 1.160 22 P CA 0.558 63.684 63.100 0.044 0.000 0.777 22 P CB 0.245 31.988 31.700 0.072 0.000 0.814 23 G N -0.544 108.345 108.800 0.147 0.000 2.860 23 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.553 23 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.553 23 G C -0.808 174.255 174.900 0.272 0.000 1.439 23 G CA -0.448 44.792 45.100 0.233 0.000 0.879 23 G HN 0.209 nan 8.290 nan 0.000 0.545 24 V N 1.233 121.237 119.914 0.151 0.000 2.444 24 V HA 0.479 4.599 4.120 -0.000 0.000 0.294 24 V C 0.557 176.432 176.094 -0.365 0.000 1.022 24 V CA -0.812 61.484 62.300 -0.006 0.000 0.850 24 V CB 1.674 33.507 31.823 0.016 0.000 0.992 24 V HN 0.918 nan 8.190 nan 0.000 0.426 25 E N 2.874 122.767 120.200 -0.511 0.000 2.442 25 E HA 0.181 4.531 4.350 -0.000 0.000 0.262 25 E C 1.294 177.701 176.600 -0.322 0.000 1.004 25 E CA 1.345 57.278 56.400 -0.777 0.000 0.928 25 E CB 1.069 30.630 29.700 -0.231 0.000 0.937 25 E HN 1.110 nan 8.360 nan 0.000 0.446 26 G N 2.665 111.305 108.800 -0.268 0.000 2.205 26 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.261 26 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.261 26 G C 0.904 175.975 174.900 0.285 0.000 0.980 26 G CA 1.411 46.546 45.100 0.058 0.000 0.632 26 G HN 0.821 nan 8.290 nan 0.000 0.533 27 K N -0.656 119.852 120.400 0.181 0.000 2.354 27 K HA 0.365 4.685 4.320 -0.000 0.000 0.210 27 K C 1.840 178.590 176.600 0.250 0.000 1.184 27 K CA 1.328 57.715 56.287 0.168 0.000 0.880 27 K CB -0.399 32.135 32.500 0.057 0.000 1.328 27 K HN 0.179 nan 8.250 nan 0.000 0.466 28 D N -0.825 119.684 120.400 0.181 0.000 2.301 28 D HA 0.138 4.778 4.640 -0.000 0.000 0.206 28 D C 0.261 176.849 176.300 0.479 0.000 0.979 28 D CA 0.931 55.109 54.000 0.296 0.000 0.874 28 D CB 0.356 41.317 40.800 0.268 0.000 0.968 28 D HN 0.643 nan 8.370 nan 0.000 0.510 29 Y N -1.148 119.279 120.300 0.212 0.000 2.670 29 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 29 Y C -1.466 174.024 175.900 -0.683 0.000 1.185 29 Y CA -1.449 56.550 58.100 -0.169 0.000 1.053 29 Y CB 1.553 39.935 38.460 -0.129 0.000 1.298 29 Y HN -0.245 nan 8.280 nan 0.000 0.459 30 I N 0.602 120.652 120.570 -0.866 0.000 2.918 30 I HA 0.425 4.595 4.170 -0.000 0.000 0.301 30 I C -1.857 173.834 176.117 -0.710 0.000 1.312 30 I CA -0.860 59.888 61.300 -0.921 0.000 1.007 30 I CB 1.711 38.698 38.000 -1.689 0.000 1.281 30 I HN 0.802 nan 8.210 nan 0.000 0.440 31 W N 5.644 126.736 121.300 -0.348 0.000 2.359 31 W HA 0.510 5.169 4.660 -0.000 0.000 0.344 31 W C -2.131 174.210 176.519 -0.296 0.000 1.170 31 W CA -1.234 55.947 57.345 -0.273 0.000 1.296 31 W CB 0.003 29.344 29.460 -0.199 0.000 1.197 31 W HN 0.201 nan 8.180 nan 0.000 0.618 32 P HA -0.078 nan 4.420 nan 0.000 0.268 32 P C -0.553 176.720 177.300 -0.046 0.000 1.208 32 P CA 0.067 63.135 63.100 -0.052 0.000 0.777 32 P CB 0.545 32.242 31.700 -0.006 0.000 0.875 33 D N 2.315 122.672 120.400 -0.073 0.000 2.313 33 D HA 0.143 4.783 4.640 -0.000 0.000 0.239 33 D C -1.706 174.544 176.300 -0.082 0.000 1.142 33 D CA -2.323 51.636 54.000 -0.068 0.000 0.847 33 D CB 0.703 41.467 40.800 -0.061 0.000 1.082 33 D HN 0.066 nan 8.370 nan 0.000 0.480 34 P HA -0.101 nan 4.420 nan 0.000 0.219 34 P C 0.920 178.160 177.300 -0.100 0.000 1.146 34 P CA 0.732 63.770 63.100 -0.105 0.000 0.808 34 P CB 0.374 32.022 31.700 -0.088 0.000 0.779 35 N N -0.958 117.698 118.700 -0.073 0.000 2.142 35 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 35 N C 1.737 177.207 175.510 -0.067 0.000 1.023 35 N CA 2.140 55.154 53.050 -0.060 0.000 0.852 35 N CB -1.159 37.302 38.487 -0.043 0.000 0.998 35 N HN 0.302 nan 8.380 nan 0.000 0.424 36 T N -0.978 113.530 114.554 -0.076 0.000 2.942 36 T HA 0.124 4.474 4.350 -0.000 0.000 0.265 36 T C 2.156 176.801 174.700 -0.091 0.000 1.062 36 T CA 0.251 62.302 62.100 -0.081 0.000 1.139 36 T CB -0.399 68.419 68.868 -0.083 0.000 0.883 36 T HN 0.062 nan 8.240 nan 0.000 0.468 37 I N 2.138 122.615 120.570 -0.155 0.000 2.151 37 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 37 I C 2.331 178.299 176.117 -0.249 0.000 1.080 37 I CA 1.701 62.801 61.300 -0.334 0.000 1.339 37 I CB -0.437 37.272 38.000 -0.484 0.000 1.039 37 I HN 0.175 nan 8.210 nan 0.000 0.409 38 D N 0.240 120.551 120.400 -0.148 0.000 2.144 38 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 38 D C 2.213 178.513 176.300 0.000 0.000 0.984 38 D CA 1.476 55.434 54.000 -0.070 0.000 0.834 38 D CB -0.379 40.393 40.800 -0.048 0.000 0.955 38 D HN 0.289 nan 8.370 nan 0.000 0.465 39 T N 0.874 115.432 114.554 0.006 0.000 2.746 39 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 39 T C 2.173 176.956 174.700 0.140 0.000 1.039 39 T CA 0.510 62.647 62.100 0.062 0.000 1.142 39 T CB -0.176 68.709 68.868 0.028 0.000 0.866 39 T HN 0.138 nan 8.240 nan 0.000 0.444 40 L N 0.235 121.556 121.223 0.164 0.000 2.093 40 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 40 L C 2.402 179.483 176.870 0.353 0.000 1.085 40 L CA 1.018 56.044 54.840 0.311 0.000 0.755 40 L CB -0.554 41.778 42.059 0.454 0.000 0.904 40 L HN 0.276 nan 8.230 nan 0.000 0.435 41 I N -0.161 120.587 120.570 0.297 0.000 2.226 41 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 41 I C 2.789 179.022 176.117 0.195 0.000 1.100 41 I CA 1.647 63.121 61.300 0.290 0.000 1.374 41 I CB -0.301 37.805 38.000 0.176 0.000 1.057 41 I HN 0.355 nan 8.210 nan 0.000 0.413 42 S N 0.530 116.315 115.700 0.141 0.000 2.442 42 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 42 S C 1.864 176.531 174.600 0.111 0.000 1.007 42 S CA 0.764 59.029 58.200 0.108 0.000 0.965 42 S CB -0.189 63.061 63.200 0.084 0.000 0.773 42 S HN 0.290 nan 8.310 nan 0.000 0.504 43 K N 0.772 121.257 120.400 0.142 0.000 2.418 43 K HA 0.197 4.517 4.320 -0.000 0.000 0.195 43 K C 1.481 178.148 176.600 0.111 0.000 1.035 43 K CA 0.749 57.107 56.287 0.118 0.000 1.003 43 K CB -0.266 32.320 32.500 0.143 0.000 0.793 43 K HN 0.662 nan 8.250 nan 0.000 0.494 44 G N 0.986 109.875 108.800 0.148 0.000 2.168 44 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.197 44 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.197 44 G C 0.112 175.130 174.900 0.197 0.000 0.997 44 G CA -0.264 44.922 45.100 0.144 0.000 0.658 44 G HN 0.151 nan 8.290 nan 0.000 0.513 45 M N 1.341 121.090 119.600 0.248 0.000 2.238 45 M HA 0.316 4.796 4.480 -0.000 0.000 0.347 45 M C 1.172 177.627 176.300 0.257 0.000 1.173 45 M CA 0.392 55.833 55.300 0.235 0.000 1.147 45 M CB 0.545 33.246 32.600 0.168 0.000 1.547 45 M HN 0.355 nan 8.290 nan 0.000 0.455 46 N N 3.066 121.884 118.700 0.196 0.000 2.184 46 N HA 0.268 5.008 4.740 -0.000 0.000 0.234 46 N C -0.774 174.917 175.510 0.301 0.000 1.282 46 N CA -0.076 53.164 53.050 0.317 0.000 0.877 46 N CB 0.912 39.621 38.487 0.371 0.000 1.184 46 N HN 0.706 nan 8.380 nan 0.000 0.510 47 I N -0.047 120.472 120.570 -0.085 0.000 2.692 47 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 47 I C -1.915 173.826 176.117 -0.626 0.000 1.200 47 I CA -0.863 60.358 61.300 -0.132 0.000 1.036 47 I CB 1.554 39.495 38.000 -0.099 0.000 1.258 47 I HN -0.192 nan 8.210 nan 0.000 0.421 48 F N 6.443 126.451 119.950 0.096 0.000 2.536 48 F HA 0.520 5.047 4.527 -0.000 0.000 0.322 48 F C -0.084 175.755 175.800 0.065 0.000 1.144 48 F CA -0.558 57.493 58.000 0.085 0.000 0.924 48 F CB 1.692 40.737 39.000 0.076 0.000 1.181 48 F HN 0.321 nan 8.300 nan 0.000 0.438 49 R N 2.669 123.279 120.500 0.183 0.000 2.254 49 R HA 0.708 5.048 4.340 -0.000 0.000 0.318 49 R C -1.601 174.824 176.300 0.209 0.000 1.031 49 R CA -0.385 55.826 56.100 0.185 0.000 0.905 49 R CB 1.109 31.533 30.300 0.207 0.000 1.050 49 R HN 0.533 nan 8.270 nan 0.000 0.456 50 V N 7.800 127.843 119.914 0.216 0.000 2.275 50 V HA 0.307 4.427 4.120 -0.000 0.000 0.272 50 V C -2.180 174.083 176.094 0.282 0.000 1.028 50 V CA -2.119 60.316 62.300 0.226 0.000 0.810 50 V CB 1.098 33.066 31.823 0.242 0.000 1.043 50 V HN 0.827 nan 8.190 nan 0.000 0.453 51 P HA 0.332 nan 4.420 nan 0.000 0.269 51 P C -0.754 176.629 177.300 0.139 0.000 1.209 51 P CA 0.174 63.331 63.100 0.095 0.000 0.776 51 P CB 0.366 31.942 31.700 -0.207 0.000 0.876 52 F N -0.303 119.708 119.950 0.102 0.000 2.686 52 F HA 0.643 5.170 4.527 -0.000 0.000 0.311 52 F C -1.420 174.494 175.800 0.189 0.000 1.128 52 F CA -1.438 56.623 58.000 0.103 0.000 0.946 52 F CB 0.874 40.011 39.000 0.230 0.000 1.336 52 F HN -0.059 nan 8.300 nan 0.000 0.457 53 M N 3.085 122.844 119.600 0.265 0.000 2.188 53 M HA 0.335 4.815 4.480 -0.000 0.000 0.357 53 M C 0.807 177.231 176.300 0.207 0.000 1.204 53 M CA -0.425 54.911 55.300 0.060 0.000 1.095 53 M CB 1.444 33.999 32.600 -0.074 0.000 1.604 53 M HN 0.971 nan 8.290 nan 0.000 0.464 54 M N 1.196 120.840 119.600 0.073 0.000 2.106 54 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 54 M C 1.167 177.623 176.300 0.261 0.000 1.068 54 M CA 2.024 57.464 55.300 0.232 0.000 1.100 54 M CB -0.325 32.272 32.600 -0.006 0.000 1.351 54 M HN 0.643 nan 8.290 nan 0.000 0.404 55 E N -0.256 119.921 120.200 -0.038 0.000 2.204 55 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 55 E C 1.960 178.486 176.600 -0.124 0.000 0.989 55 E CA 0.871 57.134 56.400 -0.228 0.000 0.824 55 E CB -0.100 29.104 29.700 -0.828 0.000 0.756 55 E HN 0.420 nan 8.360 nan 0.000 0.477 56 R N -0.330 120.028 120.500 -0.237 0.000 2.100 56 R HA 0.041 4.381 4.340 -0.000 0.000 0.220 56 R C 2.033 178.141 176.300 -0.320 0.000 1.091 56 R CA 0.518 56.288 56.100 -0.550 0.000 0.986 56 R CB -0.156 29.293 30.300 -1.418 0.000 0.888 56 R HN 0.125 nan 8.270 nan 0.000 0.444 57 L N 0.196 121.484 121.223 0.108 0.000 2.095 57 L HA 0.024 4.364 4.340 -0.000 0.000 0.204 57 L C 0.350 177.376 176.870 0.260 0.000 1.080 57 L CA 1.479 56.538 54.840 0.365 0.000 0.759 57 L CB 0.603 42.950 42.059 0.480 0.000 0.914 57 L HN -0.180 nan 8.230 nan 0.000 0.439 58 V N 1.295 121.396 119.914 0.312 0.000 2.383 58 V HA 0.370 4.490 4.120 -0.000 0.000 0.264 58 V C -2.398 173.900 176.094 0.341 0.000 1.001 58 V CA -1.464 61.018 62.300 0.304 0.000 0.828 58 V CB 0.537 32.588 31.823 0.380 0.000 1.069 58 V HN 0.091 nan 8.190 nan 0.000 0.451 59 P HA 0.367 nan 4.420 nan 0.000 0.272 59 P C 0.649 178.153 177.300 0.341 0.000 1.230 59 P CA 0.247 63.516 63.100 0.282 0.000 0.788 59 P CB 0.632 32.437 31.700 0.176 0.000 0.949 60 N N -1.991 116.946 118.700 0.396 0.000 1.961 60 N HA -0.186 4.553 4.740 -0.000 0.000 0.215 60 N C 0.107 175.789 175.510 0.287 0.000 0.579 60 N CA 2.229 55.370 53.050 0.153 0.000 4.210 60 N CB -1.593 36.935 38.487 0.069 0.000 0.734 60 N HN 0.595 nan 8.380 nan 0.000 0.239 61 S N 0.365 116.274 115.700 0.348 0.000 2.547 61 S HA 0.595 5.065 4.470 -0.000 0.000 0.281 61 S C 0.992 175.719 174.600 0.211 0.000 1.118 61 S CA -0.033 58.348 58.200 0.302 0.000 0.947 61 S CB 1.620 64.909 63.200 0.148 0.000 1.053 61 S HN 0.333 nan 8.310 nan 0.000 0.482 62 M N 3.070 122.605 119.600 -0.109 0.000 2.630 62 M HA 0.088 4.568 4.480 -0.000 0.000 0.254 62 M C 1.284 177.629 176.300 0.076 0.000 1.092 62 M CA 1.637 56.839 55.300 -0.163 0.000 1.087 62 M CB -0.971 31.217 32.600 -0.686 0.000 1.453 62 M HN 0.687 nan 8.290 nan 0.000 0.509 63 T N -2.245 112.344 114.554 0.059 0.000 3.129 63 T HA 0.388 4.738 4.350 -0.000 0.000 0.251 63 T C 0.988 175.728 174.700 0.066 0.000 1.117 63 T CA 0.070 62.210 62.100 0.067 0.000 1.034 63 T CB -0.391 68.508 68.868 0.052 0.000 0.968 63 T HN 0.460 nan 8.240 nan 0.000 0.526 64 G N 0.915 109.769 108.800 0.089 0.000 2.510 64 G HA2 0.512 4.472 3.960 -0.000 0.000 0.280 64 G HA3 0.512 4.472 3.960 -0.000 0.000 0.280 64 G C -0.536 174.404 174.900 0.066 0.000 1.386 64 G CA -0.776 44.371 45.100 0.078 0.000 1.047 64 G HN 0.333 nan 8.290 nan 0.000 0.527 65 S N 1.224 116.959 115.700 0.057 0.000 2.584 65 S HA 0.422 4.891 4.470 -0.000 0.000 0.273 65 S C -2.126 172.508 174.600 0.056 0.000 1.311 65 S CA -0.576 57.647 58.200 0.038 0.000 1.034 65 S CB 1.360 64.578 63.200 0.030 0.000 0.939 65 S HN 0.320 nan 8.310 nan 0.000 0.513 66 P HA 0.137 nan 4.420 nan 0.000 0.272 66 P C -0.776 176.565 177.300 0.069 0.000 1.230 66 P CA -0.419 62.713 63.100 0.053 0.000 0.788 66 P CB 0.337 32.039 31.700 0.004 0.000 0.949 67 D N 1.888 122.351 120.400 0.106 0.000 2.339 67 D HA 0.098 4.738 4.640 -0.000 0.000 0.256 67 D C -1.569 174.792 176.300 0.101 0.000 1.214 67 D CA -1.651 52.415 54.000 0.110 0.000 0.877 67 D CB 0.390 41.272 40.800 0.137 0.000 1.111 67 D HN 0.124 nan 8.370 nan 0.000 0.478 68 P HA -0.160 nan 4.420 nan 0.000 0.215 68 P C 1.156 178.483 177.300 0.045 0.000 1.157 68 P CA 1.833 64.954 63.100 0.035 0.000 0.874 68 P CB -0.016 31.698 31.700 0.024 0.000 0.790 69 N N -1.777 116.979 118.700 0.093 0.000 2.171 69 N HA -0.220 4.520 4.740 -0.000 0.000 0.184 69 N C 1.891 177.482 175.510 0.136 0.000 1.021 69 N CA 1.212 54.321 53.050 0.098 0.000 0.854 69 N CB -1.755 36.816 38.487 0.141 0.000 0.994 69 N HN 0.142 nan 8.380 nan 0.000 0.426 70 Y N 0.375 120.734 120.300 0.099 0.000 2.242 70 Y HA 0.053 4.603 4.550 -0.000 0.000 0.291 70 Y C 2.347 178.244 175.900 -0.006 0.000 1.137 70 Y CA 1.365 59.570 58.100 0.175 0.000 1.181 70 Y CB -0.297 38.304 38.460 0.236 0.000 0.989 70 Y HN 0.302 nan 8.280 nan 0.000 0.527 71 L N 0.539 121.812 121.223 0.083 0.000 2.012 71 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 71 L C 2.410 179.149 176.870 -0.218 0.000 1.073 71 L CA 2.221 57.009 54.840 -0.087 0.000 0.748 71 L CB -1.295 40.734 42.059 -0.050 0.000 0.891 71 L HN 0.195 nan 8.230 nan 0.000 0.431 72 A N -0.761 121.951 122.820 -0.181 0.000 1.908 72 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 72 A C 1.996 179.356 177.584 -0.374 0.000 1.181 72 A CA 2.107 54.013 52.037 -0.218 0.000 0.627 72 A CB -0.876 18.038 19.000 -0.145 0.000 0.818 72 A HN 0.576 nan 8.150 nan 0.000 0.445 73 D N -0.805 119.242 120.400 -0.589 0.000 2.149 73 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 73 D C 1.829 177.265 176.300 -1.440 0.000 0.972 73 D CA 0.928 54.295 54.000 -1.054 0.000 0.835 73 D CB -0.348 39.559 40.800 -1.488 0.000 0.966 73 D HN 0.347 nan 8.370 nan 0.000 0.476 74 L N 0.857 121.238 121.223 -1.404 0.000 2.012 74 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 74 L C 2.053 178.710 176.870 -0.355 0.000 1.073 74 L CA 1.415 55.711 54.840 -0.907 0.000 0.748 74 L CB -0.493 41.260 42.059 -0.510 0.000 0.891 74 L HN -0.024 nan 8.230 nan 0.000 0.431 75 I N -0.414 120.026 120.570 -0.216 0.000 2.179 75 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 75 I C 2.614 178.671 176.117 -0.100 0.000 1.088 75 I CA 1.266 62.552 61.300 -0.023 0.000 1.357 75 I CB -0.682 37.253 38.000 -0.109 0.000 1.051 75 I HN 0.385 nan 8.210 nan 0.000 0.409 76 A N 0.264 122.950 122.820 -0.223 0.000 1.908 76 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 76 A C 2.388 179.868 177.584 -0.173 0.000 1.181 76 A CA 2.598 54.518 52.037 -0.195 0.000 0.627 76 A CB -1.145 17.710 19.000 -0.241 0.000 0.818 76 A HN 0.400 nan 8.150 nan 0.000 0.445 77 T N -0.472 113.942 114.554 -0.233 0.000 2.737 77 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 77 T C 1.890 176.539 174.700 -0.086 0.000 1.038 77 T CA 1.499 63.520 62.100 -0.132 0.000 1.144 77 T CB -0.444 68.377 68.868 -0.077 0.000 0.866 77 T HN 0.146 nan 8.240 nan 0.000 0.434 78 V N 2.379 122.240 119.914 -0.089 0.000 2.287 78 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 78 V C 2.967 179.035 176.094 -0.044 0.000 1.053 78 V CA 2.295 64.547 62.300 -0.080 0.000 1.027 78 V CB -1.480 30.260 31.823 -0.138 0.000 0.646 78 V HN 0.758 nan 8.190 nan 0.000 0.447 79 N N -0.178 118.507 118.700 -0.024 0.000 2.166 79 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 79 N C 1.986 177.470 175.510 -0.044 0.000 1.019 79 N CA 1.821 54.858 53.050 -0.023 0.000 0.856 79 N CB -0.591 37.882 38.487 -0.022 0.000 0.993 79 N HN 0.609 nan 8.380 nan 0.000 0.426 80 A N 0.414 123.195 122.820 -0.065 0.000 1.933 80 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 80 A C 2.316 179.851 177.584 -0.082 0.000 1.175 80 A CA 1.335 53.326 52.037 -0.076 0.000 0.628 80 A CB -0.354 18.589 19.000 -0.095 0.000 0.814 80 A HN 0.597 nan 8.150 nan 0.000 0.444 81 I N -0.146 120.377 120.570 -0.077 0.000 2.193 81 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 81 I C 2.849 178.961 176.117 -0.007 0.000 1.084 81 I CA 1.846 63.113 61.300 -0.055 0.000 1.365 81 I CB -0.462 37.540 38.000 0.002 0.000 1.064 81 I HN 0.510 nan 8.210 nan 0.000 0.410 82 T N -1.715 112.828 114.554 -0.019 0.000 2.985 82 T HA -0.082 4.267 4.350 -0.000 0.000 0.266 82 T C 2.045 176.728 174.700 -0.029 0.000 1.076 82 T CA 1.093 63.173 62.100 -0.032 0.000 1.135 82 T CB -0.603 68.233 68.868 -0.053 0.000 0.890 82 T HN 0.412 nan 8.240 nan 0.000 0.480 83 Q N 1.741 121.527 119.800 -0.023 0.000 2.234 83 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 83 Q C 2.265 178.259 176.000 -0.010 0.000 0.980 83 Q CA 1.356 57.148 55.803 -0.018 0.000 0.869 83 Q CB -0.787 27.938 28.738 -0.022 0.000 0.912 83 Q HN 0.483 nan 8.270 nan 0.000 0.436 84 K N -1.492 118.905 120.400 -0.004 0.000 2.426 84 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 84 K C 1.409 178.028 176.600 0.033 0.000 1.028 84 K CA 0.709 57.005 56.287 0.014 0.000 1.047 84 K CB 0.641 33.152 32.500 0.018 0.000 0.821 84 K HN 0.737 nan 8.250 nan 0.000 0.513 85 G N 0.501 109.311 108.800 0.016 0.000 2.195 85 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.224 85 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.224 85 G C 0.329 175.246 174.900 0.027 0.000 0.990 85 G CA 0.128 45.235 45.100 0.012 0.000 0.639 85 G HN 0.529 nan 8.290 nan 0.000 0.514 86 A N -0.496 122.381 122.820 0.094 0.000 2.271 86 A HA 0.768 5.087 4.320 -0.000 0.000 0.288 86 A C -0.179 177.476 177.584 0.118 0.000 1.094 86 A CA -0.400 51.775 52.037 0.229 0.000 0.828 86 A CB 0.486 19.724 19.000 0.396 0.000 1.091 86 A HN 0.617 nan 8.150 nan 0.000 0.493 87 Y N -0.251 120.169 120.300 0.200 0.000 2.310 87 Y HA 0.469 5.019 4.550 -0.000 0.000 0.326 87 Y C 0.744 176.669 175.900 0.042 0.000 1.151 87 Y CA 0.330 58.480 58.100 0.083 0.000 1.195 87 Y CB 1.363 39.837 38.460 0.022 0.000 1.210 87 Y HN 0.725 nan 8.280 nan 0.000 0.483 88 A N 3.085 125.952 122.820 0.078 0.000 2.273 88 A HA 0.653 4.973 4.320 -0.000 0.000 0.315 88 A C -1.230 176.285 177.584 -0.117 0.000 1.256 88 A CA -0.698 51.346 52.037 0.012 0.000 0.851 88 A CB 0.231 19.198 19.000 -0.056 0.000 1.172 88 A HN 0.536 nan 8.150 nan 0.000 0.508 89 V N 3.647 123.513 119.914 -0.080 0.000 2.385 89 V HA 0.194 4.314 4.120 -0.000 0.000 0.269 89 V C 0.184 176.292 176.094 0.023 0.000 1.043 89 V CA -0.463 61.755 62.300 -0.137 0.000 0.906 89 V CB 1.229 32.987 31.823 -0.109 0.000 0.995 89 V HN 0.572 nan 8.190 nan 0.000 0.467 90 V N 4.596 124.527 119.914 0.029 0.000 2.372 90 V HA 0.220 4.340 4.120 -0.000 0.000 0.261 90 V C 0.020 176.417 176.094 0.504 0.000 1.055 90 V CA -0.078 62.382 62.300 0.266 0.000 0.930 90 V CB 1.153 33.068 31.823 0.153 0.000 1.031 90 V HN 0.983 nan 8.190 nan 0.000 0.479 91 D N 7.908 128.616 120.400 0.513 0.000 2.464 91 D HA 0.360 5.000 4.640 -0.000 0.000 0.243 91 D C -2.699 173.533 176.300 -0.114 0.000 1.104 91 D CA -2.300 51.894 54.000 0.324 0.000 0.883 91 D CB 2.018 43.015 40.800 0.327 0.000 1.050 91 D HN 0.236 nan 8.370 nan 0.000 0.524 92 P HA 0.085 nan 4.420 nan 0.000 0.268 92 P C -0.555 176.559 177.300 -0.310 0.000 1.282 92 P CA -0.145 62.511 63.100 -0.740 0.000 0.880 92 P CB -0.103 31.489 31.700 -0.180 0.000 0.971 93 H N 3.098 121.915 119.070 -0.422 0.000 2.768 93 H HA 0.234 4.790 4.556 -0.000 0.000 0.219 93 H C 0.389 175.492 175.328 -0.375 0.000 1.898 93 H CA 0.257 56.123 56.048 -0.304 0.000 1.313 93 H CB -0.823 28.861 29.762 -0.129 0.000 1.701 93 H HN 0.217 nan 8.280 nan 0.000 0.534 94 N N 0.387 118.828 118.700 -0.432 0.000 2.171 94 N HA 0.028 4.768 4.740 -0.000 0.000 0.212 94 N C -0.733 174.699 175.510 -0.131 0.000 1.184 94 N CA -0.078 52.848 53.050 -0.206 0.000 0.888 94 N CB 0.394 38.803 38.487 -0.130 0.000 1.038 94 N HN 0.358 nan 8.380 nan 0.000 0.517 95 Y N -0.585 119.576 120.300 -0.231 0.000 4.177 95 Y HA -0.238 4.312 4.550 -0.000 0.000 0.227 95 Y C 1.398 177.103 175.900 -0.325 0.000 1.154 95 Y CA 0.629 58.603 58.100 -0.211 0.000 1.887 95 Y CB -2.095 36.366 38.460 0.002 0.000 1.594 95 Y HN 0.155 nan 8.280 nan 0.000 0.668 96 G N -0.317 108.278 108.800 -0.342 0.000 2.153 96 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.252 96 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.252 96 G C 0.215 175.023 174.900 -0.154 0.000 0.994 96 G CA 0.410 45.369 45.100 -0.235 0.000 0.698 96 G HN 0.571 nan 8.290 nan 0.000 0.521 97 R N -1.406 119.037 120.500 -0.094 0.000 2.744 97 R HA 0.664 5.004 4.340 -0.000 0.000 0.279 97 R C -1.412 174.916 176.300 0.046 0.000 0.977 97 R CA -0.932 55.153 56.100 -0.025 0.000 0.906 97 R CB 1.824 32.114 30.300 -0.017 0.000 1.197 97 R HN 0.216 nan 8.270 nan 0.000 0.463 98 Y N 1.543 121.798 120.300 -0.075 0.000 2.354 98 Y HA 0.191 4.741 4.550 -0.000 0.000 0.330 98 Y C -0.911 175.014 175.900 0.042 0.000 1.011 98 Y CA -0.896 57.159 58.100 -0.075 0.000 1.099 98 Y CB 0.844 39.275 38.460 -0.048 0.000 1.179 98 Y HN 0.702 nan 8.280 nan 0.000 0.442 99 Y N 5.640 125.694 120.300 -0.410 0.000 3.225 99 Y HA -0.392 4.158 4.550 -0.000 0.000 0.211 99 Y C 0.825 176.662 175.900 -0.105 0.000 1.223 99 Y CA 1.235 59.175 58.100 -0.266 0.000 1.284 99 Y CB -1.530 36.766 38.460 -0.273 0.000 1.367 99 Y HN 0.876 nan 8.280 nan 0.000 0.566 100 N N -2.491 116.202 118.700 -0.012 0.000 2.828 100 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 100 N C -0.464 175.056 175.510 0.018 0.000 1.044 100 N CA 1.249 54.303 53.050 0.007 0.000 0.851 100 N CB -1.009 37.486 38.487 0.014 0.000 1.136 100 N HN 0.367 nan 8.380 nan 0.000 0.572 101 S N 0.544 116.267 115.700 0.038 0.000 2.482 101 S HA 0.539 5.009 4.470 -0.000 0.000 0.303 101 S C 0.754 175.359 174.600 0.009 0.000 1.091 101 S CA -0.668 57.549 58.200 0.028 0.000 1.057 101 S CB 2.020 65.253 63.200 0.054 0.000 1.031 101 S HN 0.164 nan 8.310 nan 0.000 0.485 102 I N 2.597 123.145 120.570 -0.035 0.000 2.845 102 I HA -0.053 4.117 4.170 -0.000 0.000 0.296 102 I C 0.053 176.141 176.117 -0.047 0.000 1.216 102 I CA 0.456 61.715 61.300 -0.068 0.000 1.438 102 I CB 0.149 38.093 38.000 -0.094 0.000 1.342 102 I HN 0.520 nan 8.210 nan 0.000 0.577 103 I N 6.567 127.086 120.570 -0.086 0.000 2.483 103 I HA -0.034 4.136 4.170 -0.000 0.000 0.291 103 I C 1.195 177.247 176.117 -0.109 0.000 1.112 103 I CA 0.378 61.614 61.300 -0.108 0.000 1.350 103 I CB 0.295 38.145 38.000 -0.251 0.000 1.419 103 I HN 0.710 nan 8.210 nan 0.000 0.523 104 S N 2.003 117.669 115.700 -0.056 0.000 2.539 104 S HA 0.077 4.547 4.470 -0.000 0.000 0.221 104 S C 0.706 175.292 174.600 -0.023 0.000 0.987 104 S CA -0.460 57.713 58.200 -0.045 0.000 0.929 104 S CB 0.360 63.543 63.200 -0.029 0.000 0.832 104 S HN 0.525 nan 8.310 nan 0.000 0.492 105 S N 2.575 118.270 115.700 -0.009 0.000 2.532 105 S HA 0.511 4.981 4.470 -0.000 0.000 0.318 105 S C -2.163 172.480 174.600 0.071 0.000 1.083 105 S CA -1.627 56.589 58.200 0.027 0.000 1.131 105 S CB 1.082 64.304 63.200 0.037 0.000 0.973 105 S HN 0.015 nan 8.310 nan 0.000 0.468 106 P HA -0.099 nan 4.420 nan 0.000 0.218 106 P C 1.606 179.020 177.300 0.190 0.000 1.148 106 P CA 0.757 63.949 63.100 0.154 0.000 0.822 106 P CB 0.178 31.940 31.700 0.103 0.000 0.784 107 S N -0.908 114.866 115.700 0.123 0.000 2.383 107 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 107 S C 1.679 176.357 174.600 0.128 0.000 1.026 107 S CA 1.560 59.826 58.200 0.110 0.000 0.981 107 S CB -1.074 62.169 63.200 0.071 0.000 0.818 107 S HN 0.008 nan 8.310 nan 0.000 0.472 108 D N 0.379 120.855 120.400 0.127 0.000 2.117 108 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 108 D C 1.506 177.928 176.300 0.204 0.000 0.987 108 D CA 0.919 54.990 54.000 0.118 0.000 0.829 108 D CB -0.528 40.313 40.800 0.068 0.000 0.961 108 D HN 0.457 nan 8.370 nan 0.000 0.460 109 F N 1.579 121.573 119.950 0.072 0.000 2.186 109 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 109 F C 2.283 178.265 175.800 0.303 0.000 1.090 109 F CA 1.230 59.327 58.000 0.162 0.000 1.307 109 F CB -0.133 38.965 39.000 0.163 0.000 1.019 109 F HN -0.069 nan 8.300 nan 0.000 0.489 110 E N -0.873 119.491 120.200 0.274 0.000 2.077 110 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 110 E C 1.994 178.672 176.600 0.130 0.000 0.989 110 E CA 1.771 58.274 56.400 0.172 0.000 0.800 110 E CB -0.139 29.641 29.700 0.135 0.000 0.746 110 E HN 0.334 nan 8.360 nan 0.000 0.452 111 T N 0.594 115.218 114.554 0.117 0.000 2.708 111 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 111 T C 1.373 176.102 174.700 0.049 0.000 1.037 111 T CA 1.299 63.443 62.100 0.072 0.000 1.146 111 T CB -0.505 68.403 68.868 0.068 0.000 0.865 111 T HN 0.289 nan 8.240 nan 0.000 0.435 112 F N 0.218 120.116 119.950 -0.086 0.000 2.091 112 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 112 F C 1.950 177.586 175.800 -0.273 0.000 1.103 112 F CA 1.327 59.206 58.000 -0.203 0.000 1.228 112 F CB -0.501 38.327 39.000 -0.287 0.000 0.984 112 F HN 0.216 nan 8.300 nan 0.000 0.477 113 W N 0.952 122.141 121.300 -0.185 0.000 2.388 113 W HA -0.104 4.555 4.660 -0.000 0.000 0.294 113 W C 2.682 179.017 176.519 -0.307 0.000 1.212 113 W CA 1.320 58.474 57.345 -0.318 0.000 1.271 113 W CB -0.311 28.974 29.460 -0.292 0.000 1.126 113 W HN -0.072 nan 8.180 nan 0.000 0.535 114 K N -0.224 120.184 120.400 0.015 0.000 2.057 114 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 114 K C 1.796 178.332 176.600 -0.107 0.000 1.049 114 K CA 1.922 58.184 56.287 -0.041 0.000 0.931 114 K CB -0.375 32.111 32.500 -0.023 0.000 0.714 114 K HN -0.007 nan 8.250 nan 0.000 0.440 115 T N 0.701 115.152 114.554 -0.172 0.000 2.684 115 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 115 T C 1.855 176.402 174.700 -0.256 0.000 1.036 115 T CA 1.530 63.505 62.100 -0.208 0.000 1.148 115 T CB -0.126 68.601 68.868 -0.235 0.000 0.863 115 T HN 0.007 nan 8.240 nan 0.000 0.436 116 V N 1.526 121.203 119.914 -0.396 0.000 2.323 116 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 116 V C 2.883 178.988 176.094 0.018 0.000 1.041 116 V CA 1.602 63.735 62.300 -0.278 0.000 1.025 116 V CB -1.173 30.298 31.823 -0.588 0.000 0.656 116 V HN 0.514 nan 8.190 nan 0.000 0.451 117 A N -0.429 122.376 122.820 -0.026 0.000 1.972 117 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 117 A C 2.449 180.049 177.584 0.028 0.000 1.169 117 A CA 2.052 54.038 52.037 -0.085 0.000 0.635 117 A CB -0.657 18.117 19.000 -0.377 0.000 0.810 117 A HN 0.496 nan 8.150 nan 0.000 0.446 118 S N -0.137 115.532 115.700 -0.051 0.000 2.400 118 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 118 S C 1.976 176.501 174.600 -0.126 0.000 1.025 118 S CA 1.275 59.435 58.200 -0.067 0.000 0.993 118 S CB -0.254 62.893 63.200 -0.088 0.000 0.808 118 S HN 0.622 nan 8.310 nan 0.000 0.478 119 Q N -0.569 119.084 119.800 -0.246 0.000 2.291 119 Q HA 0.059 4.399 4.340 -0.000 0.000 0.205 119 Q C 0.439 175.991 176.000 -0.747 0.000 0.970 119 Q CA 0.939 56.392 55.803 -0.584 0.000 0.876 119 Q CB -0.085 28.116 28.738 -0.895 0.000 0.935 119 Q HN 0.616 nan 8.270 nan 0.000 0.455 120 F N -1.577 118.445 119.950 0.119 0.000 2.772 120 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 120 F C 1.481 177.399 175.800 0.197 0.000 1.114 120 F CA -0.303 57.795 58.000 0.162 0.000 1.191 120 F CB -0.046 39.107 39.000 0.256 0.000 1.065 120 F HN -0.107 nan 8.300 nan 0.000 0.534 121 A N 0.037 123.001 122.820 0.239 0.000 2.070 121 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 121 A C 2.241 179.917 177.584 0.154 0.000 1.159 121 A CA 2.006 54.170 52.037 0.211 0.000 0.656 121 A CB -0.691 18.370 19.000 0.101 0.000 0.800 121 A HN 0.319 nan 8.150 nan 0.000 0.453 122 S N -0.873 114.894 115.700 0.111 0.000 2.575 122 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 122 S C 0.441 175.087 174.600 0.076 0.000 0.966 122 S CA -0.041 58.204 58.200 0.075 0.000 0.911 122 S CB -0.307 62.917 63.200 0.041 0.000 0.780 122 S HN 0.384 nan 8.310 nan 0.000 0.514 123 N N 3.007 121.771 118.700 0.108 0.000 2.527 123 N HA 0.351 5.091 4.740 -0.000 0.000 0.236 123 N C -2.083 173.449 175.510 0.037 0.000 0.999 123 N CA -2.220 50.872 53.050 0.071 0.000 0.935 123 N CB 1.788 40.336 38.487 0.103 0.000 1.132 123 N HN 0.098 nan 8.380 nan 0.000 0.511 124 P HA -0.004 nan 4.420 nan 0.000 0.237 124 P C 0.855 178.162 177.300 0.012 0.000 1.178 124 P CA 0.631 63.752 63.100 0.036 0.000 0.766 124 P CB 0.503 32.229 31.700 0.043 0.000 0.876 125 L N -1.160 120.003 121.223 -0.101 0.000 2.607 125 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 125 L C 0.817 177.611 176.870 -0.127 0.000 1.123 125 L CA -0.179 54.498 54.840 -0.271 0.000 0.890 125 L CB 0.110 41.932 42.059 -0.395 0.000 1.103 125 L HN -0.259 nan 8.230 nan 0.000 0.468 126 V N 1.504 121.322 119.914 -0.161 0.000 2.583 126 V HA 0.197 4.317 4.120 -0.000 0.000 0.287 126 V C 0.221 176.053 176.094 -0.437 0.000 1.051 126 V CA -0.056 62.032 62.300 -0.353 0.000 1.010 126 V CB 1.856 33.372 31.823 -0.512 0.000 0.988 126 V HN 0.058 nan 8.190 nan 0.000 0.478 127 I N 4.695 124.956 120.570 -0.515 0.000 2.406 127 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 127 I C -0.921 174.825 176.117 -0.619 0.000 0.999 127 I CA -0.321 60.618 61.300 -0.601 0.000 1.124 127 I CB 1.587 39.090 38.000 -0.829 0.000 1.289 127 I HN 0.390 nan 8.210 nan 0.000 0.441 128 F N 3.807 123.660 119.950 -0.161 0.000 2.410 128 F HA 0.303 4.830 4.527 0.000 0.000 0.349 128 F C 0.404 176.152 175.800 -0.087 0.000 1.117 128 F CA -0.596 57.367 58.000 -0.063 0.000 1.104 128 F CB 0.667 39.549 39.000 -0.197 0.000 1.122 128 F HN 0.341 nan 8.300 nan 0.000 0.483 129 D N 1.889 122.472 120.400 0.306 0.000 2.414 129 D HA 0.111 4.751 4.640 -0.000 0.000 0.232 129 D C 1.171 177.730 176.300 0.431 0.000 1.070 129 D CA -0.156 54.038 54.000 0.323 0.000 0.839 129 D CB 1.561 42.565 40.800 0.341 0.000 1.079 129 D HN 0.669 nan 8.370 nan 0.000 0.521 130 T N 1.159 115.889 114.554 0.294 0.000 2.720 130 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 130 T C 0.430 175.567 174.700 0.729 0.000 1.037 130 T CA 0.863 63.198 62.100 0.393 0.000 1.144 130 T CB 0.106 69.163 68.868 0.315 0.000 0.864 130 T HN 0.431 nan 8.240 nan 0.000 0.444 131 D N -0.608 120.025 120.400 0.388 0.000 2.722 131 D HA 0.353 4.993 4.640 -0.000 0.000 0.231 131 D C -1.802 174.371 176.300 -0.212 0.000 1.218 131 D CA -0.604 53.410 54.000 0.024 0.000 0.753 131 D CB 1.188 41.793 40.800 -0.325 0.000 1.471 131 D HN 0.227 nan 8.370 nan 0.000 0.455 132 N N 1.555 120.068 118.700 -0.311 0.000 2.442 132 N HA 0.182 4.922 4.740 -0.000 0.000 0.265 132 N C -0.823 174.380 175.510 -0.512 0.000 1.138 132 N CA 0.289 53.106 53.050 -0.388 0.000 0.956 132 N CB 0.377 38.406 38.487 -0.764 0.000 1.067 132 N HN 0.415 nan 8.380 nan 0.000 0.474 133 E N 1.663 121.721 120.200 -0.236 0.000 2.240 133 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 133 E C -0.821 175.759 176.600 -0.034 0.000 1.385 133 E CA 0.321 56.718 56.400 -0.004 0.000 0.686 133 E CB -1.383 28.508 29.700 0.319 0.000 1.125 133 E HN 0.543 nan 8.360 nan 0.000 0.359 134 Y N 0.738 121.000 120.300 -0.063 0.000 2.805 134 Y HA 0.074 4.624 4.550 -0.000 0.000 0.337 134 Y C 1.254 176.992 175.900 -0.270 0.000 1.252 134 Y CA 1.335 59.336 58.100 -0.165 0.000 1.515 134 Y CB 0.278 38.644 38.460 -0.156 0.000 1.305 134 Y HN 0.377 nan 8.280 nan 0.000 0.600 135 H N -1.474 117.380 119.070 -0.359 0.000 3.037 135 H HA 0.314 4.870 4.556 -0.000 0.000 0.336 135 H C -1.218 173.861 175.328 -0.414 0.000 1.323 135 H CA -1.365 54.294 56.048 -0.649 0.000 1.159 135 H CB 1.043 29.752 29.762 -1.756 0.000 1.882 135 H HN 0.529 nan 8.280 nan 0.000 0.535 136 D N 1.485 121.734 120.400 -0.253 0.000 2.735 136 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 136 D C -0.261 175.906 176.300 -0.222 0.000 1.175 136 D CA 1.689 55.594 54.000 -0.158 0.000 0.683 136 D CB -0.936 39.853 40.800 -0.018 0.000 1.008 136 D HN 0.769 nan 8.370 nan 0.000 0.416 137 M N -2.352 117.130 119.600 -0.197 0.000 2.773 137 M HA 0.400 4.880 4.480 -0.000 0.000 0.270 137 M C -1.059 175.156 176.300 -0.143 0.000 1.238 137 M CA -1.067 54.129 55.300 -0.173 0.000 0.832 137 M CB 1.899 34.377 32.600 -0.203 0.000 1.672 137 M HN -0.223 nan 8.290 nan 0.000 0.480 138 D N 1.439 121.764 120.400 -0.125 0.000 2.458 138 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 138 D C 0.771 176.991 176.300 -0.133 0.000 1.146 138 D CA 0.519 54.452 54.000 -0.112 0.000 0.877 138 D CB 1.260 42.005 40.800 -0.092 0.000 1.176 138 D HN 0.696 nan 8.370 nan 0.000 0.461 139 Q N 1.880 121.603 119.800 -0.128 0.000 2.123 139 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 139 Q C 1.621 177.538 176.000 -0.139 0.000 0.966 139 Q CA 1.654 57.366 55.803 -0.151 0.000 0.845 139 Q CB -0.151 28.502 28.738 -0.141 0.000 0.907 139 Q HN 0.639 nan 8.270 nan 0.000 0.439 140 T N 0.805 115.297 114.554 -0.104 0.000 2.821 140 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 140 T C 1.525 176.167 174.700 -0.096 0.000 1.046 140 T CA 1.006 63.056 62.100 -0.083 0.000 1.139 140 T CB -0.289 68.544 68.868 -0.058 0.000 0.871 140 T HN 0.240 nan 8.240 nan 0.000 0.454 141 L N 1.529 122.686 121.223 -0.109 0.000 2.042 141 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 141 L C 2.395 179.156 176.870 -0.183 0.000 1.076 141 L CA 1.569 56.336 54.840 -0.121 0.000 0.749 141 L CB -0.824 41.165 42.059 -0.116 0.000 0.893 141 L HN 0.073 nan 8.230 nan 0.000 0.432 142 V N -0.455 119.310 119.914 -0.250 0.000 2.332 142 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 142 V C 2.520 178.402 176.094 -0.353 0.000 1.055 142 V CA 1.777 63.813 62.300 -0.440 0.000 1.038 142 V CB -0.789 30.747 31.823 -0.478 0.000 0.651 142 V HN 0.563 nan 8.190 nan 0.000 0.450 143 L N 1.026 122.126 121.223 -0.204 0.000 1.989 143 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 143 L C 2.184 179.014 176.870 -0.066 0.000 1.071 143 L CA 2.170 56.948 54.840 -0.104 0.000 0.749 143 L CB -0.988 41.040 42.059 -0.052 0.000 0.890 143 L HN 0.312 nan 8.230 nan 0.000 0.431 144 N N -0.411 118.252 118.700 -0.062 0.000 2.244 144 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 144 N C 1.904 177.432 175.510 0.029 0.000 1.016 144 N CA 1.621 54.663 53.050 -0.013 0.000 0.866 144 N CB -0.372 38.106 38.487 -0.015 0.000 0.980 144 N HN 0.409 nan 8.380 nan 0.000 0.430 145 L N 0.734 121.946 121.223 -0.017 0.000 2.056 145 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 145 L C 1.950 178.988 176.870 0.281 0.000 1.078 145 L CA 0.829 55.731 54.840 0.103 0.000 0.749 145 L CB -0.376 41.589 42.059 -0.156 0.000 0.901 145 L HN 0.189 nan 8.230 nan 0.000 0.433 146 N N -0.138 118.612 118.700 0.084 0.000 2.120 146 N HA -0.240 4.500 4.740 -0.000 0.000 0.188 146 N C 1.910 177.462 175.510 0.070 0.000 1.024 146 N CA 1.307 54.419 53.050 0.104 0.000 0.852 146 N CB -0.049 38.443 38.487 0.007 0.000 1.003 146 N HN 0.288 nan 8.380 nan 0.000 0.424 147 Q N 1.163 120.996 119.800 0.055 0.000 2.084 147 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 147 Q C 1.877 177.908 176.000 0.053 0.000 0.978 147 Q CA 1.657 57.484 55.803 0.040 0.000 0.844 147 Q CB -0.398 28.363 28.738 0.038 0.000 0.898 147 Q HN 0.332 nan 8.270 nan 0.000 0.426 148 A N 0.255 123.146 122.820 0.117 0.000 1.908 148 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 148 A C 2.284 179.922 177.584 0.089 0.000 1.181 148 A CA 1.948 54.074 52.037 0.148 0.000 0.627 148 A CB -1.211 17.949 19.000 0.266 0.000 0.818 148 A HN 0.514 nan 8.150 nan 0.000 0.445 149 A N -0.017 122.832 122.820 0.048 0.000 1.877 149 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 149 A C 2.124 179.493 177.584 -0.358 0.000 1.186 149 A CA 1.561 53.399 52.037 -0.331 0.000 0.620 149 A CB -0.658 17.980 19.000 -0.603 0.000 0.822 149 A HN 0.500 nan 8.150 nan 0.000 0.443 150 I N 0.014 120.455 120.570 -0.214 0.000 2.163 150 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 150 I C 1.948 177.999 176.117 -0.110 0.000 1.085 150 I CA 1.714 62.916 61.300 -0.162 0.000 1.347 150 I CB -0.512 37.441 38.000 -0.078 0.000 1.044 150 I HN 0.252 nan 8.210 nan 0.000 0.408 151 D N 0.858 121.224 120.400 -0.056 0.000 2.117 151 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 151 D C 2.203 178.485 176.300 -0.031 0.000 0.987 151 D CA 1.573 55.558 54.000 -0.025 0.000 0.829 151 D CB -0.638 40.167 40.800 0.007 0.000 0.961 151 D HN 0.404 nan 8.370 nan 0.000 0.460 152 G N 0.662 109.446 108.800 -0.027 0.000 2.421 152 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 152 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 152 G C 1.800 176.665 174.900 -0.059 0.000 1.171 152 G CA 0.428 45.524 45.100 -0.006 0.000 0.775 152 G HN 0.258 nan 8.290 nan 0.000 0.543 153 I N 0.309 120.788 120.570 -0.152 0.000 2.127 153 I HA -0.159 4.011 4.170 -0.000 0.000 0.241 153 I C 2.940 178.968 176.117 -0.150 0.000 1.075 153 I CA 0.985 62.127 61.300 -0.264 0.000 1.334 153 I CB -0.104 37.612 38.000 -0.474 0.000 1.040 153 I HN -0.001 nan 8.210 nan 0.000 0.405 154 R N 0.657 121.100 120.500 -0.096 0.000 2.115 154 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 154 R C 2.461 178.743 176.300 -0.029 0.000 1.111 154 R CA 1.544 57.618 56.100 -0.043 0.000 0.976 154 R CB -1.271 29.013 30.300 -0.028 0.000 0.870 154 R HN 0.513 nan 8.270 nan 0.000 0.445 155 S N 0.756 116.437 115.700 -0.031 0.000 2.419 155 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 155 S C 1.950 176.538 174.600 -0.019 0.000 1.016 155 S CA 1.033 59.222 58.200 -0.018 0.000 0.974 155 S CB -0.090 63.103 63.200 -0.012 0.000 0.786 155 S HN 0.309 nan 8.310 nan 0.000 0.492 156 A N 0.595 123.396 122.820 -0.031 0.000 2.235 156 A HA 0.529 4.849 4.320 -0.000 0.000 0.208 156 A C 1.784 179.363 177.584 -0.009 0.000 1.172 156 A CA 0.629 52.649 52.037 -0.028 0.000 0.786 156 A CB -1.271 17.701 19.000 -0.048 0.000 0.804 156 A HN 1.601 nan 8.150 nan 0.000 0.479 157 G N -2.016 106.783 108.800 -0.001 0.000 2.143 157 G HA2 0.025 3.985 3.960 -0.000 0.000 0.249 157 G HA3 0.025 3.985 3.960 -0.000 0.000 0.249 157 G C 0.417 175.342 174.900 0.043 0.000 0.981 157 G CA 0.251 45.361 45.100 0.016 0.000 0.665 157 G HN 1.636 nan 8.290 nan 0.000 0.528 158 A N 0.886 123.737 122.820 0.052 0.000 2.922 158 A HA 0.675 4.995 4.320 -0.000 0.000 0.298 158 A C 1.453 179.108 177.584 0.118 0.000 1.588 158 A CA 1.184 53.302 52.037 0.135 0.000 1.288 158 A CB -0.287 18.819 19.000 0.177 0.000 1.130 158 A HN 1.272 nan 8.150 nan 0.000 0.557 159 T N -2.559 112.045 114.554 0.084 0.000 3.001 159 T HA -0.008 4.342 4.350 -0.000 0.000 0.251 159 T C 1.635 176.356 174.700 0.035 0.000 1.040 159 T CA 0.841 62.970 62.100 0.048 0.000 0.985 159 T CB -0.166 68.718 68.868 0.027 0.000 1.011 159 T HN 0.718 nan 8.240 nan 0.000 0.509 160 S N 0.528 116.259 115.700 0.053 0.000 2.496 160 S HA 0.147 4.616 4.470 -0.000 0.000 0.224 160 S C 0.630 175.224 174.600 -0.010 0.000 0.996 160 S CA -0.357 57.855 58.200 0.021 0.000 0.927 160 S CB -0.365 62.862 63.200 0.045 0.000 0.774 160 S HN 0.467 nan 8.310 nan 0.000 0.524 161 Q N 0.895 120.726 119.800 0.052 0.000 2.259 161 Q HA 0.482 4.822 4.340 -0.000 0.000 0.249 161 Q C -1.040 174.962 176.000 0.003 0.000 0.914 161 Q CA -0.453 55.384 55.803 0.057 0.000 0.904 161 Q CB 0.361 29.155 28.738 0.094 0.000 1.213 161 Q HN 0.447 nan 8.270 nan 0.000 0.428 162 Y N 1.032 121.405 120.300 0.121 0.000 2.457 162 Y HA 0.184 4.734 4.550 -0.000 0.000 0.341 162 Y C 0.200 176.120 175.900 0.032 0.000 1.240 162 Y CA 0.179 58.351 58.100 0.120 0.000 1.437 162 Y CB 0.450 39.021 38.460 0.186 0.000 1.328 162 Y HN 0.424 nan 8.280 nan 0.000 0.588 163 I N 3.643 124.370 120.570 0.263 0.000 2.418 163 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 163 I C -1.186 175.124 176.117 0.322 0.000 1.008 163 I CA -0.705 60.701 61.300 0.177 0.000 1.104 163 I CB 0.909 38.954 38.000 0.076 0.000 1.264 163 I HN 0.312 nan 8.210 nan 0.000 0.438 164 F N 6.381 126.355 119.950 0.040 0.000 2.413 164 F HA 0.297 4.824 4.527 -0.000 0.000 0.359 164 F C 0.529 176.348 175.800 0.031 0.000 1.122 164 F CA -1.039 56.975 58.000 0.023 0.000 1.160 164 F CB 0.971 39.990 39.000 0.031 0.000 1.146 164 F HN 0.109 nan 8.300 nan 0.000 0.514 165 V N 1.178 121.172 119.914 0.132 0.000 2.743 165 V HA 0.639 4.759 4.120 -0.000 0.000 0.301 165 V C -0.254 175.957 176.094 0.196 0.000 1.057 165 V CA -0.696 61.663 62.300 0.098 0.000 1.006 165 V CB 1.770 33.540 31.823 -0.087 0.000 1.024 165 V HN 0.702 nan 8.190 nan 0.000 0.473 166 E N 1.880 122.271 120.200 0.318 0.000 2.288 166 E HA 0.647 4.997 4.350 -0.000 0.000 0.268 166 E C -0.154 176.666 176.600 0.366 0.000 0.885 166 E CA -0.579 56.049 56.400 0.380 0.000 0.767 166 E CB 2.425 32.328 29.700 0.339 0.000 1.220 166 E HN 1.051 nan 8.360 nan 0.000 0.427 167 G N 1.213 110.223 108.800 0.350 0.000 2.552 167 G HA2 0.158 4.118 3.960 -0.000 0.000 0.318 167 G HA3 0.158 4.118 3.960 -0.000 0.000 0.318 167 G C 0.051 174.943 174.900 -0.013 0.000 1.240 167 G CA -0.352 44.722 45.100 -0.044 0.000 1.002 167 G HN 0.339 nan 8.290 nan 0.000 0.493 168 N N -0.969 117.608 118.700 -0.206 0.000 2.285 168 N HA 0.070 4.810 4.740 -0.000 0.000 0.262 168 N C 0.822 176.280 175.510 -0.087 0.000 1.299 168 N CA 0.554 53.519 53.050 -0.142 0.000 0.930 168 N CB 0.536 38.894 38.487 -0.216 0.000 1.157 168 N HN 0.410 nan 8.380 nan 0.000 0.532 169 S N -0.549 115.116 115.700 -0.060 0.000 3.682 169 S HA -0.182 4.288 4.470 -0.000 0.000 0.354 169 S C -0.665 174.143 174.600 0.347 0.000 1.034 169 S CA 1.032 59.293 58.200 0.102 0.000 1.084 169 S CB -1.792 61.428 63.200 0.033 0.000 0.903 169 S HN 0.664 nan 8.310 nan 0.000 0.470 170 W N -1.737 119.654 121.300 0.152 0.000 4.849 170 W HA -0.267 4.393 4.660 0.000 0.000 0.358 170 W C 0.947 177.535 176.519 0.115 0.000 1.331 170 W CA 0.655 58.096 57.345 0.160 0.000 0.844 170 W CB -2.799 26.750 29.460 0.148 0.000 2.434 170 W HN 0.705 nan 8.180 nan 0.000 1.458 171 T N -0.540 114.159 114.554 0.241 0.000 3.830 171 T HA -0.183 4.167 4.350 -0.000 0.000 0.351 171 T C 1.106 176.002 174.700 0.327 0.000 0.758 171 T CA 1.281 63.523 62.100 0.237 0.000 1.857 171 T CB -1.080 67.831 68.868 0.071 0.000 1.864 171 T HN 1.082 nan 8.240 nan 0.000 0.772 172 G N -0.406 108.634 108.800 0.399 0.000 2.432 172 G HA2 0.489 4.449 3.960 -0.000 0.000 0.239 172 G HA3 0.489 4.449 3.960 -0.000 0.000 0.239 172 G C 1.126 176.333 174.900 0.512 0.000 1.291 172 G CA 0.085 45.486 45.100 0.502 0.000 0.863 172 G HN 0.641 nan 8.290 nan 0.000 0.560 173 A N 3.152 126.227 122.820 0.424 0.000 1.873 173 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 173 A C 1.997 179.841 177.584 0.435 0.000 1.186 173 A CA 1.882 54.132 52.037 0.355 0.000 0.616 173 A CB -0.613 18.505 19.000 0.197 0.000 0.823 173 A HN 1.019 nan 8.150 nan 0.000 0.442 174 W N 1.349 122.715 121.300 0.110 0.000 2.392 174 W HA -0.071 4.589 4.660 0.000 0.000 0.279 174 W C 1.227 177.800 176.519 0.090 0.000 1.225 174 W CA 1.936 59.329 57.345 0.082 0.000 1.233 174 W CB -2.033 27.456 29.460 0.048 0.000 1.122 174 W HN 0.443 nan 8.180 nan 0.000 0.561 175 T N -4.774 109.790 114.554 0.017 0.000 3.069 175 T HA -0.025 4.325 4.350 -0.000 0.000 0.252 175 T C 1.493 176.166 174.700 -0.045 0.000 1.053 175 T CA 0.106 62.107 62.100 -0.165 0.000 0.964 175 T CB -0.817 67.872 68.868 -0.298 0.000 1.005 175 T HN 0.267 nan 8.240 nan 0.000 0.532 176 W N 3.412 124.654 121.300 -0.097 0.000 2.332 176 W HA -0.267 4.393 4.660 0.000 0.000 0.321 176 W C 2.119 178.442 176.519 -0.326 0.000 1.219 176 W CA 2.700 59.913 57.345 -0.219 0.000 1.277 176 W CB -0.835 28.478 29.460 -0.245 0.000 1.161 176 W HN 0.479 nan 8.180 nan 0.000 0.476 177 T N -1.684 112.857 114.554 -0.021 0.000 2.962 177 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 177 T C 1.392 176.018 174.700 -0.123 0.000 1.088 177 T CA 1.589 63.631 62.100 -0.097 0.000 1.127 177 T CB -0.946 67.974 68.868 0.087 0.000 0.883 177 T HN 0.290 nan 8.240 nan 0.000 0.493 178 N N 0.946 119.572 118.700 -0.124 0.000 2.331 178 N HA 0.026 4.766 4.740 -0.000 0.000 0.180 178 N C 1.774 177.180 175.510 -0.174 0.000 1.019 178 N CA 1.210 54.185 53.050 -0.125 0.000 0.881 178 N CB 0.075 38.489 38.487 -0.121 0.000 0.972 178 N HN 0.551 nan 8.380 nan 0.000 0.435 179 V N -4.573 115.175 119.914 -0.276 0.000 3.431 179 V HA 0.316 4.436 4.120 -0.000 0.000 0.255 179 V C 0.590 176.435 176.094 -0.414 0.000 1.403 179 V CA 0.096 62.220 62.300 -0.294 0.000 1.101 179 V CB 0.366 32.029 31.823 -0.267 0.000 0.891 179 V HN 0.067 nan 8.190 nan 0.000 0.446 180 N N 1.223 119.499 118.700 -0.707 0.000 2.273 180 N HA 0.130 4.870 4.740 -0.000 0.000 0.231 180 N C 0.855 175.975 175.510 -0.650 0.000 1.134 180 N CA 0.744 53.231 53.050 -0.938 0.000 0.856 180 N CB 0.783 38.032 38.487 -2.063 0.000 1.068 180 N HN 0.631 nan 8.380 nan 0.000 0.510 181 D N 1.628 121.848 120.400 -0.300 0.000 2.182 181 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 181 D C 1.676 178.124 176.300 0.247 0.000 0.986 181 D CA 1.158 55.254 54.000 0.158 0.000 0.847 181 D CB 0.110 41.034 40.800 0.208 0.000 0.942 181 D HN 0.268 nan 8.370 nan 0.000 0.467 182 N N 0.145 118.884 118.700 0.066 0.000 2.443 182 N HA -0.191 4.549 4.740 -0.000 0.000 0.184 182 N C 1.427 177.029 175.510 0.153 0.000 1.037 182 N CA 0.722 53.821 53.050 0.082 0.000 0.896 182 N CB -0.523 37.965 38.487 0.001 0.000 0.959 182 N HN 0.286 nan 8.380 nan 0.000 0.442 183 M N 1.078 120.798 119.600 0.201 0.000 2.549 183 M HA -0.060 4.420 4.480 -0.000 0.000 0.260 183 M C 1.692 178.345 176.300 0.587 0.000 1.076 183 M CA 0.884 56.407 55.300 0.371 0.000 1.090 183 M CB -0.571 32.299 32.600 0.450 0.000 1.418 183 M HN 0.454 nan 8.290 nan 0.000 0.486 184 K N -0.817 119.901 120.400 0.531 0.000 2.280 184 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 184 K C 1.341 178.079 176.600 0.229 0.000 1.047 184 K CA 1.322 57.804 56.287 0.326 0.000 0.942 184 K CB -0.332 32.219 32.500 0.086 0.000 0.739 184 K HN 0.088 nan 8.250 nan 0.000 0.457 185 S N 1.025 116.845 115.700 0.200 0.000 2.593 185 S HA 0.176 4.646 4.470 -0.000 0.000 0.217 185 S C 0.509 175.186 174.600 0.128 0.000 0.966 185 S CA -0.348 57.928 58.200 0.127 0.000 0.914 185 S CB -0.223 63.031 63.200 0.090 0.000 0.776 185 S HN 0.180 nan 8.310 nan 0.000 0.523 186 L N 3.013 124.342 121.223 0.177 0.000 2.559 186 L HA 0.071 4.411 4.340 -0.000 0.000 0.282 186 L C 0.901 177.832 176.870 0.102 0.000 1.232 186 L CA 0.077 54.992 54.840 0.125 0.000 0.885 186 L CB 0.089 42.222 42.059 0.123 0.000 1.131 186 L HN 0.199 nan 8.230 nan 0.000 0.498 187 T N -1.321 113.271 114.554 0.063 0.000 2.908 187 T HA 0.613 4.963 4.350 -0.000 0.000 0.290 187 T C -0.976 173.744 174.700 0.034 0.000 1.034 187 T CA -0.906 61.224 62.100 0.050 0.000 1.010 187 T CB 2.469 71.360 68.868 0.039 0.000 1.068 187 T HN 0.519 nan 8.240 nan 0.000 0.481 188 D N 1.722 122.141 120.400 0.033 0.000 2.891 188 D HA 0.371 5.011 4.640 -0.000 0.000 0.224 188 D C -1.816 174.496 176.300 0.020 0.000 1.321 188 D CA -2.030 51.983 54.000 0.021 0.000 0.929 188 D CB 2.073 42.889 40.800 0.027 0.000 1.551 188 D HN 0.270 nan 8.370 nan 0.000 0.574 189 P HA -0.047 nan 4.420 nan 0.000 0.222 189 P C 0.807 178.113 177.300 0.010 0.000 1.147 189 P CA 0.502 63.608 63.100 0.011 0.000 0.790 189 P CB 0.429 32.134 31.700 0.008 0.000 0.780 190 S N -0.698 115.006 115.700 0.006 0.000 2.527 190 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 190 S C 0.508 175.108 174.600 -0.000 0.000 0.985 190 S CA 0.407 58.605 58.200 -0.003 0.000 0.921 190 S CB -0.926 62.264 63.200 -0.016 0.000 0.772 190 S HN 0.186 nan 8.310 nan 0.000 0.529 191 D N 1.261 121.674 120.400 0.021 0.000 2.699 191 D HA -0.151 4.489 4.640 -0.000 0.000 0.239 191 D C -0.073 176.265 176.300 0.063 0.000 1.136 191 D CA 0.732 54.758 54.000 0.044 0.000 0.668 191 D CB -1.146 39.678 40.800 0.040 0.000 1.060 191 D HN 0.350 nan 8.370 nan 0.000 0.429 192 K N 0.353 120.792 120.400 0.064 0.000 2.972 192 K HA 0.283 4.603 4.320 -0.000 0.000 0.209 192 K C 0.213 176.960 176.600 0.244 0.000 1.128 192 K CA -0.490 55.865 56.287 0.112 0.000 1.024 192 K CB 0.583 32.970 32.500 -0.188 0.000 0.754 192 K HN 0.283 nan 8.250 nan 0.000 0.454 193 I N 2.235 122.915 120.570 0.183 0.000 2.496 193 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 193 I C -0.024 176.210 176.117 0.196 0.000 1.080 193 I CA -0.246 61.134 61.300 0.132 0.000 1.404 193 I CB 0.611 38.614 38.000 0.005 0.000 1.403 193 I HN -0.033 nan 8.210 nan 0.000 0.539 194 I N 6.817 127.498 120.570 0.185 0.000 2.436 194 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 194 I C -0.669 175.414 176.117 -0.057 0.000 1.010 194 I CA -0.742 60.639 61.300 0.135 0.000 1.098 194 I CB 1.332 39.441 38.000 0.182 0.000 1.266 194 I HN 0.369 nan 8.210 nan 0.000 0.434 195 Y N 3.950 124.225 120.300 -0.042 0.000 2.539 195 Y HA 0.157 4.707 4.550 -0.000 0.000 0.352 195 Y C 1.013 176.792 175.900 -0.202 0.000 1.004 195 Y CA -0.011 58.032 58.100 -0.094 0.000 1.278 195 Y CB 0.348 38.698 38.460 -0.183 0.000 1.136 195 Y HN 0.496 nan 8.280 nan 0.000 0.528 196 E N 5.221 125.385 120.200 -0.061 0.000 2.167 196 E HA 0.371 4.721 4.350 -0.000 0.000 0.284 196 E C -0.942 175.672 176.600 0.022 0.000 1.016 196 E CA -0.366 55.980 56.400 -0.091 0.000 0.817 196 E CB 0.569 30.220 29.700 -0.081 0.000 1.080 196 E HN 0.627 nan 8.360 nan 0.000 0.397 197 M N 2.961 122.594 119.600 0.055 0.000 2.664 197 M HA 0.384 4.864 4.480 -0.000 0.000 0.314 197 M C -0.645 175.795 176.300 0.235 0.000 1.200 197 M CA -0.715 54.652 55.300 0.112 0.000 0.916 197 M CB 2.205 34.863 32.600 0.098 0.000 1.717 197 M HN 0.533 nan 8.290 nan 0.000 0.470 198 H N 0.455 119.577 119.070 0.087 0.000 2.492 198 H HA 0.529 5.085 4.556 -0.000 0.000 0.345 198 H C -1.134 174.130 175.328 -0.106 0.000 1.136 198 H CA -0.935 55.093 56.048 -0.032 0.000 1.202 198 H CB 2.047 31.844 29.762 0.057 0.000 1.524 198 H HN 0.377 nan 8.280 nan 0.000 0.506 199 Q N 2.536 122.182 119.800 -0.255 0.000 2.275 199 Q HA 0.270 4.609 4.340 -0.000 0.000 0.258 199 Q C -2.012 173.628 176.000 -0.600 0.000 0.960 199 Q CA -0.501 55.105 55.803 -0.329 0.000 0.801 199 Q CB 0.859 29.426 28.738 -0.286 0.000 1.302 199 Q HN 0.495 nan 8.270 nan 0.000 0.433 200 Y N 2.386 122.505 120.300 -0.302 0.000 2.568 200 Y HA 0.493 5.043 4.550 -0.000 0.000 0.327 200 Y C 0.664 176.335 175.900 -0.382 0.000 1.163 200 Y CA -0.756 57.147 58.100 -0.329 0.000 1.219 200 Y CB 1.413 39.696 38.460 -0.296 0.000 1.308 200 Y HN 0.609 nan 8.280 nan 0.000 0.503 201 L N 0.335 121.494 121.223 -0.107 0.000 2.966 201 L HA 0.179 4.519 4.340 -0.000 0.000 0.262 201 L C -0.449 176.355 176.870 -0.109 0.000 1.165 201 L CA -0.211 54.541 54.840 -0.147 0.000 0.978 201 L CB 0.004 42.007 42.059 -0.093 0.000 1.337 201 L HN 0.633 nan 8.230 nan 0.000 0.563 202 D N -1.019 119.331 120.400 -0.083 0.000 2.411 202 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 202 D C 1.047 177.298 176.300 -0.083 0.000 1.201 202 D CA -0.372 53.595 54.000 -0.055 0.000 0.996 202 D CB 0.925 41.711 40.800 -0.023 0.000 1.101 202 D HN -0.250 nan 8.370 nan 0.000 0.504 203 S N -0.290 115.389 115.700 -0.035 0.000 2.365 203 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 203 S C 1.100 175.728 174.600 0.047 0.000 1.039 203 S CA 1.787 59.988 58.200 0.001 0.000 1.033 203 S CB -0.446 62.766 63.200 0.019 0.000 0.887 203 S HN 0.806 nan 8.310 nan 0.000 0.447 204 D N -0.088 120.340 120.400 0.047 0.000 2.328 204 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 204 D C 1.125 177.525 176.300 0.167 0.000 1.072 204 D CA 0.676 54.764 54.000 0.148 0.000 0.850 204 D CB -0.739 40.099 40.800 0.063 0.000 0.922 204 D HN 0.385 nan 8.370 nan 0.000 0.516 205 G N 0.747 109.493 108.800 -0.090 0.000 2.187 205 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.261 205 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.261 205 G C 1.088 175.951 174.900 -0.061 0.000 1.000 205 G CA 1.039 46.002 45.100 -0.229 0.000 0.718 205 G HN 0.676 nan 8.290 nan 0.000 0.519 206 S N -0.795 114.825 115.700 -0.133 0.000 2.496 206 S HA 0.374 4.844 4.470 -0.000 0.000 0.224 206 S C 2.108 176.398 174.600 -0.517 0.000 0.996 206 S CA 1.126 59.154 58.200 -0.287 0.000 0.927 206 S CB 0.033 63.075 63.200 -0.264 0.000 0.774 206 S HN 2.289 nan 8.310 nan 0.000 0.524 207 G N 1.442 109.954 108.800 -0.481 0.000 2.273 207 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 207 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 207 G C 0.533 175.287 174.900 -0.242 0.000 1.047 207 G CA 0.817 45.493 45.100 -0.707 0.000 0.869 207 G HN 1.079 nan 8.290 nan 0.000 0.502 208 T N -4.128 110.346 114.554 -0.133 0.000 2.971 208 T HA 0.572 4.922 4.350 -0.000 0.000 0.252 208 T C 0.996 175.645 174.700 -0.084 0.000 1.022 208 T CA 0.952 62.999 62.100 -0.089 0.000 0.980 208 T CB 0.882 69.682 68.868 -0.115 0.000 1.044 208 T HN 0.894 nan 8.240 nan 0.000 0.501 209 S N 0.115 115.795 115.700 -0.033 0.000 2.509 209 S HA 0.707 5.177 4.470 -0.000 0.000 0.297 209 S C 1.306 175.924 174.600 0.029 0.000 1.118 209 S CA -0.217 57.960 58.200 -0.038 0.000 1.074 209 S CB 1.228 64.416 63.200 -0.021 0.000 1.038 209 S HN 0.427 nan 8.310 nan 0.000 0.498 210 A N 3.205 125.999 122.820 -0.043 0.000 2.119 210 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 210 A C 1.014 178.647 177.584 0.083 0.000 1.153 210 A CA 0.711 52.771 52.037 0.038 0.000 0.692 210 A CB -0.666 18.306 19.000 -0.046 0.000 0.799 210 A HN 0.717 nan 8.150 nan 0.000 0.458 211 T N 0.859 115.439 114.554 0.044 0.000 2.779 211 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 211 T C -0.068 174.650 174.700 0.031 0.000 0.938 211 T CA -0.158 61.961 62.100 0.031 0.000 1.119 211 T CB 0.217 69.092 68.868 0.011 0.000 0.891 211 T HN 0.314 nan 8.240 nan 0.000 0.526 212 c N 3.280 121.897 118.600 0.028 0.000 2.364 212 c HA 0.280 4.850 4.570 -0.000 0.000 0.356 212 c C 2.315 176.403 174.090 -0.004 0.000 1.201 212 c CA -0.821 55.512 56.329 0.007 0.000 2.227 212 c CB 0.839 43.355 42.510 0.010 0.000 2.387 212 c HN 0.817 nan 8.230 nan 0.000 0.546 213 V N 2.153 122.054 119.914 -0.021 0.000 2.332 213 V HA -0.065 4.055 4.120 -0.000 0.000 0.248 213 V C 1.063 177.154 176.094 -0.006 0.000 1.055 213 V CA 2.338 64.630 62.300 -0.014 0.000 1.038 213 V CB -0.632 31.177 31.823 -0.024 0.000 0.651 213 V HN 1.057 nan 8.190 nan 0.000 0.450 214 S N -2.364 113.330 115.700 -0.010 0.000 2.615 214 S HA 0.214 4.684 4.470 -0.000 0.000 0.268 214 S C 0.534 175.132 174.600 -0.005 0.000 1.146 214 S CA 0.085 58.283 58.200 -0.004 0.000 0.818 214 S CB 1.253 64.451 63.200 -0.004 0.000 1.111 214 S HN 0.377 nan 8.310 nan 0.000 0.465 215 S N -0.236 115.465 115.700 0.002 0.000 2.555 215 S HA 0.016 4.486 4.470 -0.000 0.000 0.230 215 S C 1.295 175.894 174.600 -0.002 0.000 0.978 215 S CA 1.218 59.422 58.200 0.006 0.000 0.934 215 S CB -1.031 62.177 63.200 0.013 0.000 0.766 215 S HN 1.463 nan 8.310 nan 0.000 0.533 216 T N -2.163 112.382 114.554 -0.014 0.000 3.085 216 T HA 0.373 4.723 4.350 -0.000 0.000 0.264 216 T C 1.132 175.800 174.700 -0.054 0.000 1.019 216 T CA -0.260 61.822 62.100 -0.029 0.000 0.910 216 T CB -0.245 68.610 68.868 -0.022 0.000 1.059 216 T HN 0.207 nan 8.240 nan 0.000 0.542 217 I N 2.697 123.234 120.570 -0.055 0.000 2.394 217 I HA 0.177 4.347 4.170 -0.000 0.000 0.251 217 I C 2.286 178.331 176.117 -0.119 0.000 1.136 217 I CA 1.033 62.287 61.300 -0.077 0.000 1.425 217 I CB -0.656 37.297 38.000 -0.079 0.000 1.079 217 I HN 0.378 nan 8.210 nan 0.000 0.425 218 G N 0.014 108.738 108.800 -0.126 0.000 2.394 218 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.214 218 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.214 218 G C 1.418 176.197 174.900 -0.202 0.000 1.176 218 G CA 0.695 45.691 45.100 -0.175 0.000 0.786 218 G HN 0.596 nan 8.290 nan 0.000 0.533 219 Q N 0.324 120.010 119.800 -0.191 0.000 2.124 219 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 219 Q C 2.030 177.829 176.000 -0.334 0.000 0.977 219 Q CA 1.621 57.248 55.803 -0.294 0.000 0.850 219 Q CB -0.486 28.123 28.738 -0.215 0.000 0.901 219 Q HN 0.572 nan 8.270 nan 0.000 0.429 220 E N 0.957 121.041 120.200 -0.193 0.000 2.077 220 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 220 E C 2.079 178.633 176.600 -0.076 0.000 0.989 220 E CA 0.948 57.271 56.400 -0.127 0.000 0.800 220 E CB -0.028 29.638 29.700 -0.056 0.000 0.746 220 E HN 0.367 nan 8.360 nan 0.000 0.452 221 R N 0.553 121.009 120.500 -0.074 0.000 2.307 221 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 221 R C 2.042 178.365 176.300 0.039 0.000 1.000 221 R CA 0.614 56.722 56.100 0.014 0.000 1.023 221 R CB -0.050 30.192 30.300 -0.095 0.000 0.908 221 R HN 0.355 nan 8.270 nan 0.000 0.473 222 I N -3.368 117.172 120.570 -0.051 0.000 4.154 222 I HA 0.151 4.321 4.170 -0.000 0.000 0.334 222 I C 1.706 177.898 176.117 0.125 0.000 1.371 222 I CA -0.017 61.306 61.300 0.040 0.000 1.110 222 I CB 0.332 38.280 38.000 -0.086 0.000 1.085 222 I HN -0.148 nan 8.210 nan 0.000 0.398 223 T N -0.250 114.303 114.554 -0.000 0.000 2.737 223 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 223 T C 2.082 176.897 174.700 0.193 0.000 1.038 223 T CA 1.843 63.985 62.100 0.070 0.000 1.144 223 T CB -0.853 67.996 68.868 -0.033 0.000 0.866 223 T HN 0.554 nan 8.240 nan 0.000 0.434 224 S N 2.404 118.203 115.700 0.164 0.000 2.383 224 S HA 0.156 4.626 4.470 -0.000 0.000 0.227 224 S C 2.476 177.214 174.600 0.230 0.000 1.026 224 S CA 0.803 59.113 58.200 0.184 0.000 0.981 224 S CB -0.951 62.343 63.200 0.156 0.000 0.818 224 S HN 0.761 nan 8.310 nan 0.000 0.472 225 A N 1.837 124.798 122.820 0.234 0.000 1.898 225 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 225 A C 2.417 180.106 177.584 0.174 0.000 1.181 225 A CA 1.991 54.142 52.037 0.190 0.000 0.620 225 A CB -1.653 17.462 19.000 0.192 0.000 0.819 225 A HN 0.560 nan 8.150 nan 0.000 0.442 226 T N -0.100 114.628 114.554 0.291 0.000 2.684 226 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 226 T C 2.215 176.963 174.700 0.080 0.000 1.036 226 T CA 1.758 63.976 62.100 0.197 0.000 1.148 226 T CB -0.350 68.829 68.868 0.519 0.000 0.863 226 T HN 0.574 nan 8.240 nan 0.000 0.436 227 Q N -0.537 119.358 119.800 0.158 0.000 2.124 227 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 227 Q C 1.827 177.880 176.000 0.088 0.000 0.977 227 Q CA 1.377 57.245 55.803 0.108 0.000 0.850 227 Q CB -0.801 28.017 28.738 0.135 0.000 0.901 227 Q HN 0.903 nan 8.270 nan 0.000 0.429 228 W N 0.879 122.156 121.300 -0.038 0.000 2.355 228 W HA -0.100 4.559 4.660 -0.000 0.000 0.309 228 W C 1.764 178.184 176.519 -0.164 0.000 1.206 228 W CA 1.467 58.778 57.345 -0.057 0.000 1.284 228 W CB -0.279 29.193 29.460 0.019 0.000 1.145 228 W HN 0.266 nan 8.180 nan 0.000 0.502 229 L N 0.299 121.526 121.223 0.007 0.000 2.012 229 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 229 L C 2.763 179.439 176.870 -0.323 0.000 1.073 229 L CA 1.950 56.627 54.840 -0.273 0.000 0.748 229 L CB -1.010 40.815 42.059 -0.391 0.000 0.891 229 L HN 0.004 nan 8.230 nan 0.000 0.431 230 R N 0.191 120.556 120.500 -0.226 0.000 2.066 230 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 230 R C 2.359 178.541 176.300 -0.198 0.000 1.131 230 R CA 1.410 57.399 56.100 -0.185 0.000 0.955 230 R CB -0.270 29.960 30.300 -0.117 0.000 0.851 230 R HN 0.333 nan 8.270 nan 0.000 0.432 231 A N 0.688 123.381 122.820 -0.212 0.000 1.933 231 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 231 A C 1.445 178.850 177.584 -0.299 0.000 1.175 231 A CA 1.862 53.769 52.037 -0.217 0.000 0.628 231 A CB -0.452 18.433 19.000 -0.190 0.000 0.814 231 A HN 0.546 nan 8.150 nan 0.000 0.444 232 N N -1.397 117.020 118.700 -0.471 0.000 2.280 232 N HA 0.342 5.082 4.740 -0.000 0.000 0.192 232 N C 0.807 176.104 175.510 -0.356 0.000 1.109 232 N CA 0.665 53.403 53.050 -0.520 0.000 0.855 232 N CB 0.469 38.370 38.487 -0.977 0.000 0.974 232 N HN 0.558 nan 8.380 nan 0.000 0.482 233 G N 0.723 109.358 108.800 -0.276 0.000 2.198 233 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 233 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 233 G C -0.176 174.637 174.900 -0.146 0.000 1.025 233 G CA 0.301 45.296 45.100 -0.176 0.000 0.769 233 G HN 0.093 nan 8.290 nan 0.000 0.507 234 K N -0.264 120.008 120.400 -0.213 0.000 2.211 234 K HA 0.682 5.002 4.320 -0.000 0.000 0.237 234 K C 0.401 176.934 176.600 -0.112 0.000 1.002 234 K CA -0.610 55.605 56.287 -0.122 0.000 0.885 234 K CB 1.298 33.626 32.500 -0.287 0.000 1.136 234 K HN 0.238 nan 8.250 nan 0.000 0.448 235 K N 0.115 120.526 120.400 0.017 0.000 2.259 235 K HA 0.607 4.927 4.320 -0.000 0.000 0.249 235 K C -0.100 176.482 176.600 -0.029 0.000 0.942 235 K CA -0.839 55.423 56.287 -0.042 0.000 0.816 235 K CB 2.160 34.690 32.500 0.049 0.000 1.155 235 K HN 0.785 nan 8.250 nan 0.000 0.428 236 G N 1.248 109.916 108.800 -0.220 0.000 2.630 236 G HA2 0.756 4.716 3.960 -0.000 0.000 0.296 236 G HA3 0.756 4.716 3.960 -0.000 0.000 0.296 236 G C -1.513 173.428 174.900 0.067 0.000 1.285 236 G CA -0.589 44.389 45.100 -0.204 0.000 0.958 236 G HN 0.554 nan 8.290 nan 0.000 0.479 237 I N -0.173 120.458 120.570 0.103 0.000 2.802 237 I HA 0.402 4.572 4.170 -0.000 0.000 0.298 237 I C -1.005 175.148 176.117 0.059 0.000 1.176 237 I CA -1.224 60.118 61.300 0.070 0.000 1.025 237 I CB 2.159 39.968 38.000 -0.319 0.000 1.243 237 I HN 0.188 nan 8.210 nan 0.000 0.424 238 I N 6.606 127.100 120.570 -0.126 0.000 2.294 238 I HA 0.192 4.362 4.170 -0.000 0.000 0.295 238 I C 1.338 177.387 176.117 -0.115 0.000 1.098 238 I CA 0.346 61.522 61.300 -0.205 0.000 1.277 238 I CB 0.353 38.047 38.000 -0.510 0.000 1.434 238 I HN 0.805 nan 8.210 nan 0.000 0.498 239 G N 5.930 114.753 108.800 0.039 0.000 2.777 239 G HA2 0.052 4.012 3.960 -0.000 0.000 0.211 239 G HA3 0.052 4.012 3.960 -0.000 0.000 0.211 239 G C 0.478 175.348 174.900 -0.049 0.000 1.149 239 G CA 0.044 45.187 45.100 0.072 0.000 0.785 239 G HN 0.602 nan 8.290 nan 0.000 0.536 240 E N -0.758 119.300 120.200 -0.237 0.000 2.321 240 E HA 0.510 4.860 4.350 -0.000 0.000 0.278 240 E C -1.574 174.757 176.600 -0.448 0.000 0.902 240 E CA -0.851 55.316 56.400 -0.388 0.000 0.758 240 E CB 2.419 31.699 29.700 -0.699 0.000 1.213 240 E HN 0.163 nan 8.360 nan 0.000 0.426 241 F N 0.460 119.955 119.950 -0.758 0.000 2.693 241 F HA 0.907 5.433 4.527 -0.000 0.000 0.309 241 F C -1.672 173.458 175.800 -1.117 0.000 1.129 241 F CA -0.970 56.434 58.000 -0.993 0.000 0.948 241 F CB 1.059 39.669 39.000 -0.650 0.000 1.315 241 F HN 0.566 nan 8.300 nan 0.000 0.447 242 A N 0.483 122.560 122.820 -1.238 0.000 2.586 242 A HA 0.910 5.229 4.320 -0.000 0.000 0.291 242 A C -1.087 175.956 177.584 -0.903 0.000 1.062 242 A CA -0.289 50.661 52.037 -1.812 0.000 0.666 242 A CB 1.111 18.808 19.000 -2.172 0.000 1.281 242 A HN 2.236 nan 8.150 nan 0.000 0.421 243 G N -0.823 107.628 108.800 -0.582 0.000 2.704 243 G HA2 0.685 4.645 3.960 -0.000 0.000 0.293 243 G HA3 0.685 4.645 3.960 -0.000 0.000 0.293 243 G C 0.019 175.089 174.900 0.284 0.000 1.421 243 G CA 0.228 45.283 45.100 -0.074 0.000 0.870 243 G HN 1.572 nan 8.290 nan 0.000 0.492 244 G N -0.742 108.283 108.800 0.374 0.000 2.664 244 G HA2 0.570 4.530 3.960 -0.000 0.000 0.242 244 G HA3 0.570 4.530 3.960 -0.000 0.000 0.242 244 G C 0.721 175.745 174.900 0.207 0.000 1.225 244 G CA 0.463 45.752 45.100 0.317 0.000 0.849 244 G HN 1.509 nan 8.290 nan 0.000 0.581 245 A N 1.173 124.082 122.820 0.148 0.000 3.037 245 A HA 0.513 4.833 4.320 -0.000 0.000 0.272 245 A C 0.005 177.625 177.584 0.061 0.000 1.723 245 A CA 0.013 52.104 52.037 0.091 0.000 1.413 245 A CB -0.778 18.260 19.000 0.063 0.000 1.112 245 A HN 0.820 nan 8.150 nan 0.000 0.606 246 D N -1.418 119.021 120.400 0.065 0.000 2.599 246 D HA 0.257 4.897 4.640 -0.000 0.000 0.252 246 D C 0.283 176.610 176.300 0.046 0.000 1.232 246 D CA -0.815 53.212 54.000 0.046 0.000 0.819 246 D CB 0.436 41.261 40.800 0.042 0.000 1.401 246 D HN -0.066 nan 8.370 nan 0.000 0.429 247 N N -0.222 118.499 118.700 0.034 0.000 2.142 247 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 247 N C 1.760 177.291 175.510 0.036 0.000 1.023 247 N CA 0.905 53.974 53.050 0.032 0.000 0.852 247 N CB -0.262 38.239 38.487 0.023 0.000 0.998 247 N HN 0.353 nan 8.380 nan 0.000 0.424 248 V N 0.687 120.621 119.914 0.033 0.000 2.295 248 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 248 V C 2.457 178.575 176.094 0.040 0.000 1.049 248 V CA 1.285 63.603 62.300 0.030 0.000 1.024 248 V CB -0.583 31.254 31.823 0.024 0.000 0.648 248 V HN 0.356 nan 8.190 nan 0.000 0.447 249 c N -0.316 118.316 118.600 0.054 0.000 2.440 249 c HA -0.112 4.458 4.570 -0.000 0.000 0.278 249 c C 2.662 176.806 174.090 0.090 0.000 1.295 249 c CA 0.770 57.142 56.329 0.071 0.000 1.738 249 c CB -0.962 41.607 42.510 0.099 0.000 1.987 249 c HN 0.623 nan 8.230 nan 0.000 0.492 250 E N 0.331 120.583 120.200 0.086 0.000 2.077 250 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 250 E C 2.121 178.771 176.600 0.084 0.000 0.989 250 E CA 1.695 58.149 56.400 0.091 0.000 0.800 250 E CB -0.214 29.525 29.700 0.064 0.000 0.746 250 E HN 0.600 nan 8.360 nan 0.000 0.452 251 T N 0.744 115.335 114.554 0.062 0.000 2.777 251 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 251 T C 1.992 176.722 174.700 0.051 0.000 1.040 251 T CA 1.139 63.271 62.100 0.054 0.000 1.141 251 T CB -0.209 68.681 68.868 0.038 0.000 0.868 251 T HN 0.245 nan 8.240 nan 0.000 0.444 252 A N 1.071 123.915 122.820 0.041 0.000 1.933 252 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 252 A C 2.267 179.868 177.584 0.029 0.000 1.175 252 A CA 1.185 53.233 52.037 0.019 0.000 0.628 252 A CB -0.770 18.233 19.000 0.004 0.000 0.814 252 A HN 0.516 nan 8.150 nan 0.000 0.444 253 I N -1.059 119.562 120.570 0.085 0.000 2.142 253 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 253 I C 2.814 178.987 176.117 0.093 0.000 1.078 253 I CA 1.892 63.275 61.300 0.138 0.000 1.343 253 I CB -0.395 37.774 38.000 0.283 0.000 1.046 253 I HN 0.427 nan 8.210 nan 0.000 0.405 254 T N -0.040 114.591 114.554 0.128 0.000 2.867 254 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 254 T C 1.894 176.666 174.700 0.120 0.000 1.057 254 T CA 1.461 63.663 62.100 0.170 0.000 1.136 254 T CB -0.513 68.472 68.868 0.195 0.000 0.874 254 T HN 0.486 nan 8.240 nan 0.000 0.466 255 G N 1.004 109.846 108.800 0.071 0.000 2.418 255 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 255 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 255 G C 1.622 176.542 174.900 0.034 0.000 1.158 255 G CA 0.987 46.120 45.100 0.055 0.000 0.771 255 G HN 0.545 nan 8.290 nan 0.000 0.545 256 M N -0.124 119.453 119.600 -0.039 0.000 2.086 256 M HA 0.062 4.542 4.480 -0.000 0.000 0.261 256 M C 2.470 178.695 176.300 -0.125 0.000 1.067 256 M CA 1.319 56.544 55.300 -0.124 0.000 1.116 256 M CB -0.159 32.302 32.600 -0.233 0.000 1.348 256 M HN 0.205 nan 8.290 nan 0.000 0.407 257 L N -0.213 120.908 121.223 -0.170 0.000 2.093 257 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 257 L C 1.898 178.798 176.870 0.050 0.000 1.085 257 L CA 0.917 55.622 54.840 -0.225 0.000 0.755 257 L CB -0.907 40.788 42.059 -0.607 0.000 0.904 257 L HN 0.282 nan 8.230 nan 0.000 0.435 258 D N -0.832 119.656 120.400 0.147 0.000 2.144 258 D HA -0.217 4.423 4.640 -0.000 0.000 0.200 258 D C 1.884 178.285 176.300 0.169 0.000 0.978 258 D CA 1.127 55.253 54.000 0.209 0.000 0.833 258 D CB -0.120 40.791 40.800 0.185 0.000 0.961 258 D HN 0.310 nan 8.370 nan 0.000 0.470 259 Y N 0.973 121.293 120.300 0.033 0.000 2.145 259 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 259 Y C 2.330 178.270 175.900 0.066 0.000 1.145 259 Y CA 1.503 59.623 58.100 0.033 0.000 1.148 259 Y CB -0.209 38.249 38.460 -0.003 0.000 0.981 259 Y HN -0.147 nan 8.280 nan 0.000 0.507 260 M N -0.137 119.526 119.600 0.105 0.000 2.149 260 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 260 M C 2.394 178.865 176.300 0.284 0.000 1.064 260 M CA 1.765 57.112 55.300 0.079 0.000 1.102 260 M CB -0.499 31.979 32.600 -0.203 0.000 1.369 260 M HN 0.438 nan 8.290 nan 0.000 0.408 261 A N -0.487 122.483 122.820 0.249 0.000 2.067 261 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 261 A C 1.931 179.505 177.584 -0.016 0.000 1.158 261 A CA 1.138 53.189 52.037 0.023 0.000 0.661 261 A CB -0.292 18.687 19.000 -0.035 0.000 0.801 261 A HN 0.445 nan 8.150 nan 0.000 0.452 262 Q N -0.474 119.309 119.800 -0.029 0.000 2.320 262 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 262 Q C -0.391 175.554 176.000 -0.092 0.000 0.910 262 Q CA 0.431 56.191 55.803 -0.072 0.000 0.946 262 Q CB -0.188 28.496 28.738 -0.089 0.000 1.062 262 Q HN 0.814 nan 8.270 nan 0.000 0.503 263 N N -0.525 118.154 118.700 -0.035 0.000 2.571 263 N HA 0.007 4.747 4.740 -0.000 0.000 0.298 263 N C 0.426 176.019 175.510 0.138 0.000 1.671 263 N CA 0.071 53.130 53.050 0.014 0.000 0.900 263 N CB 0.976 39.448 38.487 -0.025 0.000 1.365 263 N HN 0.055 nan 8.380 nan 0.000 0.493 264 T N -2.735 111.883 114.554 0.107 0.000 3.118 264 T HA -0.126 4.224 4.350 -0.000 0.000 0.260 264 T C 1.453 176.181 174.700 0.046 0.000 1.139 264 T CA 0.627 62.810 62.100 0.139 0.000 1.085 264 T CB -0.110 68.812 68.868 0.091 0.000 0.934 264 T HN 0.221 nan 8.240 nan 0.000 0.518 265 D N 2.434 122.831 120.400 -0.005 0.000 2.218 265 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 265 D C 1.941 178.191 176.300 -0.082 0.000 0.976 265 D CA 1.587 55.562 54.000 -0.042 0.000 0.853 265 D CB -0.477 40.291 40.800 -0.054 0.000 0.939 265 D HN 0.596 nan 8.370 nan 0.000 0.481 266 V N -4.844 114.987 119.914 -0.137 0.000 3.359 266 V HA 0.342 4.462 4.120 -0.000 0.000 0.245 266 V C 0.380 176.265 176.094 -0.348 0.000 1.247 266 V CA -0.777 61.342 62.300 -0.302 0.000 1.145 266 V CB -0.793 30.744 31.823 -0.476 0.000 0.906 266 V HN 0.020 nan 8.190 nan 0.000 0.464 267 W N 2.487 123.793 121.300 0.009 0.000 2.332 267 W HA 0.561 5.221 4.660 -0.000 0.000 0.306 267 W C 1.628 178.181 176.519 0.057 0.000 1.149 267 W CA 0.162 57.511 57.345 0.007 0.000 1.271 267 W CB 1.508 30.971 29.460 0.005 0.000 1.243 267 W HN 0.176 nan 8.180 nan 0.000 0.459 268 T N 0.305 115.026 114.554 0.279 0.000 3.081 268 T HA 0.479 4.829 4.350 -0.000 0.000 0.255 268 T C 0.876 175.706 174.700 0.218 0.000 1.113 268 T CA 0.594 62.808 62.100 0.189 0.000 1.082 268 T CB 0.072 69.043 68.868 0.172 0.000 0.939 268 T HN 0.695 nan 8.240 nan 0.000 0.506 269 G N 0.205 109.029 108.800 0.039 0.000 2.320 269 G HA2 0.511 4.471 3.960 -0.000 0.000 0.274 269 G HA3 0.511 4.471 3.960 -0.000 0.000 0.274 269 G C -1.590 173.028 174.900 -0.470 0.000 1.324 269 G CA -0.376 44.517 45.100 -0.345 0.000 0.957 269 G HN 1.071 nan 8.290 nan 0.000 0.481 270 A N -0.974 121.519 122.820 -0.544 0.000 2.594 270 A HA 0.831 5.151 4.320 -0.000 0.000 0.295 270 A C -1.209 176.064 177.584 -0.518 0.000 1.071 270 A CA -0.439 51.222 52.037 -0.627 0.000 0.685 270 A CB 1.253 19.651 19.000 -1.003 0.000 1.285 270 A HN 1.421 nan 8.150 nan 0.000 0.405 271 I N 1.785 122.259 120.570 -0.160 0.000 2.468 271 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 271 I C -0.413 175.733 176.117 0.047 0.000 1.039 271 I CA -0.346 60.915 61.300 -0.065 0.000 1.074 271 I CB 1.520 39.506 38.000 -0.023 0.000 1.228 271 I HN 0.835 nan 8.210 nan 0.000 0.436 272 W N 7.374 128.511 121.300 -0.272 0.000 2.158 272 W HA 0.064 4.724 4.660 -0.000 0.000 0.339 272 W C -0.962 175.435 176.519 -0.204 0.000 1.294 272 W CA -0.061 56.958 57.345 -0.542 0.000 1.231 272 W CB 1.349 30.546 29.460 -0.438 0.000 1.143 272 W HN 0.618 nan 8.180 nan 0.000 0.571 273 W N 6.366 127.069 121.300 -0.995 0.000 2.318 273 W HA 0.535 5.195 4.660 -0.000 0.000 0.315 273 W C -1.542 174.619 176.519 -0.595 0.000 1.033 273 W CA -0.396 56.649 57.345 -0.501 0.000 1.275 273 W CB 0.913 30.213 29.460 -0.267 0.000 1.250 273 W HN 0.510 nan 8.180 nan 0.000 0.421 274 A N 3.763 126.335 122.820 -0.415 0.000 2.612 274 A HA 0.781 5.101 4.320 -0.000 0.000 0.293 274 A C -1.588 175.965 177.584 -0.051 0.000 1.075 274 A CA -0.413 51.344 52.037 -0.465 0.000 0.680 274 A CB 0.933 19.111 19.000 -1.369 0.000 1.279 274 A HN 0.856 nan 8.150 nan 0.000 0.411 275 A N -0.263 122.632 122.820 0.126 0.000 2.326 275 A HA 1.031 5.351 4.320 -0.000 0.000 0.303 275 A C 0.623 178.425 177.584 0.364 0.000 1.164 275 A CA -0.079 52.108 52.037 0.249 0.000 0.929 275 A CB 0.868 19.998 19.000 0.216 0.000 1.363 275 A HN 2.892 nan 8.150 nan 0.000 0.498 276 G N -2.426 106.536 108.800 0.269 0.000 2.334 276 G HA2 0.295 4.255 3.960 -0.000 0.000 0.566 276 G HA3 0.295 4.255 3.960 -0.000 0.000 0.566 276 G C -2.968 171.951 174.900 0.033 0.000 1.413 276 G CA -0.032 45.096 45.100 0.047 0.000 0.993 276 G HN 0.469 nan 8.290 nan 0.000 0.642 277 P HA 0.188 nan 4.420 nan 0.000 0.245 277 P C 0.403 177.817 177.300 0.190 0.000 1.206 277 P CA 0.701 63.792 63.100 -0.016 0.000 0.781 277 P CB 0.220 31.840 31.700 -0.132 0.000 0.994 278 W N -1.777 119.351 121.300 -0.287 0.000 2.693 278 W HA 0.367 5.027 4.660 -0.000 0.000 0.415 278 W C 0.464 176.941 176.519 -0.070 0.000 0.932 278 W CA -0.950 56.272 57.345 -0.206 0.000 2.200 278 W CB -1.167 28.102 29.460 -0.319 0.000 1.188 278 W HN 0.014 nan 8.180 nan 0.000 0.665 279 W N 0.088 121.551 121.300 0.271 0.000 2.812 279 W HA 0.259 4.919 4.660 -0.000 0.000 0.263 279 W C 2.031 178.664 176.519 0.191 0.000 1.284 279 W CA 1.026 58.505 57.345 0.223 0.000 1.430 279 W CB -0.124 29.480 29.460 0.239 0.000 1.088 279 W HN 0.065 nan 8.180 nan 0.000 0.623 280 G N 2.344 111.363 108.800 0.366 0.000 2.651 280 G HA2 -0.494 3.466 3.960 -0.000 0.000 0.315 280 G HA3 -0.494 3.466 3.960 -0.000 0.000 0.315 280 G C 0.519 175.570 174.900 0.251 0.000 1.258 280 G CA 1.148 46.390 45.100 0.237 0.000 1.002 280 G HN 0.318 nan 8.290 nan 0.000 0.551 281 D N 0.063 120.582 120.400 0.199 0.000 2.323 281 D HA 0.176 4.815 4.640 -0.000 0.000 0.239 281 D C 0.739 177.153 176.300 0.190 0.000 1.129 281 D CA -0.138 53.958 54.000 0.159 0.000 0.865 281 D CB -0.409 40.451 40.800 0.099 0.000 0.913 281 D HN 0.479 nan 8.370 nan 0.000 0.517 282 Y N 2.218 122.589 120.300 0.118 0.000 2.811 282 Y HA -0.067 4.483 4.550 -0.000 0.000 0.334 282 Y C 1.806 177.660 175.900 -0.077 0.000 1.247 282 Y CA -0.735 57.381 58.100 0.026 0.000 1.526 282 Y CB 0.452 38.944 38.460 0.052 0.000 1.284 282 Y HN 0.063 nan 8.280 nan 0.000 0.586 283 I N 1.494 121.764 120.570 -0.500 0.000 2.530 283 I HA -0.217 3.953 4.170 -0.000 0.000 0.257 283 I C 0.473 176.254 176.117 -0.559 0.000 1.179 283 I CA 1.373 62.324 61.300 -0.582 0.000 1.440 283 I CB -0.473 37.071 38.000 -0.760 0.000 1.087 283 I HN 0.358 nan 8.210 nan 0.000 0.440 284 F N 1.181 120.596 119.950 -0.893 0.000 2.668 284 F HA 0.361 4.888 4.527 -0.000 0.000 0.301 284 F C 1.178 176.893 175.800 -0.141 0.000 1.106 284 F CA -1.198 56.544 58.000 -0.431 0.000 1.289 284 F CB -0.623 38.034 39.000 -0.572 0.000 1.006 284 F HN -0.101 nan 8.300 nan 0.000 0.535 285 S N 1.274 116.982 115.700 0.012 0.000 2.488 285 S HA 0.133 4.603 4.470 -0.000 0.000 0.278 285 S C 0.978 175.684 174.600 0.177 0.000 1.259 285 S CA -0.314 57.953 58.200 0.113 0.000 1.061 285 S CB 0.372 63.701 63.200 0.215 0.000 0.910 285 S HN 0.316 nan 8.310 nan 0.000 0.491 286 M N 4.357 124.072 119.600 0.192 0.000 2.453 286 M HA 0.391 4.871 4.480 -0.000 0.000 0.239 286 M C 0.071 176.472 176.300 0.168 0.000 1.151 286 M CA -0.037 55.353 55.300 0.151 0.000 0.989 286 M CB -0.309 32.348 32.600 0.096 0.000 1.548 286 M HN 0.645 nan 8.290 nan 0.000 0.479 287 E N 1.987 122.274 120.200 0.143 0.000 2.257 287 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 287 E C -2.438 174.031 176.600 -0.218 0.000 1.049 287 E CA -2.210 54.214 56.400 0.040 0.000 0.876 287 E CB 0.517 30.304 29.700 0.146 0.000 1.035 287 E HN 0.171 nan 8.360 nan 0.000 0.419 288 P HA 0.043 nan 4.420 nan 0.000 0.269 288 P C -0.379 176.691 177.300 -0.382 0.000 1.215 288 P CA 0.023 62.512 63.100 -1.018 0.000 0.780 288 P CB 0.647 31.853 31.700 -0.824 0.000 0.898 289 D N 0.337 120.586 120.400 -0.252 0.000 2.360 289 D HA 0.021 4.661 4.640 -0.000 0.000 0.210 289 D C 0.461 176.786 176.300 0.042 0.000 1.047 289 D CA 0.705 54.579 54.000 -0.209 0.000 0.854 289 D CB 0.006 40.802 40.800 -0.007 0.000 0.936 289 D HN 0.307 nan 8.370 nan 0.000 0.514 290 N N -0.040 118.683 118.700 0.038 0.000 2.159 290 N HA 0.084 4.824 4.740 -0.000 0.000 0.217 290 N C 0.858 176.451 175.510 0.139 0.000 1.223 290 N CA -0.058 53.062 53.050 0.117 0.000 0.896 290 N CB 1.394 39.928 38.487 0.078 0.000 1.064 290 N HN -0.042 nan 8.380 nan 0.000 0.518 291 G N 1.136 110.024 108.800 0.148 0.000 2.414 291 G HA2 0.073 4.033 3.960 -0.000 0.000 0.236 291 G HA3 0.073 4.033 3.960 -0.000 0.000 0.236 291 G C 1.196 176.197 174.900 0.168 0.000 1.293 291 G CA -0.412 44.791 45.100 0.171 0.000 0.869 291 G HN 0.221 nan 8.290 nan 0.000 0.556 292 I N 2.073 122.715 120.570 0.120 0.000 2.286 292 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 292 I C 2.645 178.799 176.117 0.062 0.000 1.115 292 I CA 1.685 63.034 61.300 0.081 0.000 1.392 292 I CB 0.131 38.163 38.000 0.053 0.000 1.065 292 I HN 0.524 nan 8.210 nan 0.000 0.418 293 A N -0.171 122.693 122.820 0.073 0.000 1.929 293 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 293 A C 2.196 179.712 177.584 -0.113 0.000 1.176 293 A CA 1.324 53.335 52.037 -0.043 0.000 0.628 293 A CB -1.076 17.910 19.000 -0.022 0.000 0.816 293 A HN 0.639 nan 8.150 nan 0.000 0.444 294 Y N 0.501 120.739 120.300 -0.103 0.000 2.165 294 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 294 Y C 2.519 178.381 175.900 -0.063 0.000 1.155 294 Y CA 2.342 60.393 58.100 -0.082 0.000 1.164 294 Y CB -0.057 38.395 38.460 -0.013 0.000 0.978 294 Y HN 0.306 nan 8.280 nan 0.000 0.513 295 Q N -0.196 119.584 119.800 -0.033 0.000 2.062 295 Q HA -0.131 4.208 4.340 -0.000 0.000 0.196 295 Q C 2.117 178.044 176.000 -0.121 0.000 0.967 295 Q CA 1.814 57.563 55.803 -0.090 0.000 0.832 295 Q CB -0.196 28.557 28.738 0.025 0.000 0.899 295 Q HN 0.650 nan 8.270 nan 0.000 0.442 296 Q N -1.014 118.736 119.800 -0.084 0.000 2.396 296 Q HA 0.120 4.460 4.340 -0.000 0.000 0.220 296 Q C 1.846 177.788 176.000 -0.097 0.000 0.900 296 Q CA 0.074 55.836 55.803 -0.068 0.000 0.925 296 Q CB 0.771 29.497 28.738 -0.021 0.000 1.065 296 Q HN 0.221 nan 8.270 nan 0.000 0.535 297 I N 0.335 120.808 120.570 -0.162 0.000 2.628 297 I HA -0.116 4.054 4.170 -0.000 0.000 0.255 297 I C 2.138 178.103 176.117 -0.254 0.000 1.119 297 I CA 0.537 61.700 61.300 -0.228 0.000 1.448 297 I CB -0.744 36.986 38.000 -0.449 0.000 1.133 297 I HN 0.214 nan 8.210 nan 0.000 0.438 298 L N 2.628 123.666 121.223 -0.309 0.000 2.089 298 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 298 L C -0.647 176.120 176.870 -0.172 0.000 1.079 298 L CA 2.387 57.075 54.840 -0.255 0.000 0.758 298 L CB -1.819 40.045 42.059 -0.325 0.000 0.891 298 L HN 0.073 nan 8.230 nan 0.000 0.433 299 P HA -0.142 nan 4.420 nan 0.000 0.218 299 P C 1.782 179.037 177.300 -0.075 0.000 1.148 299 P CA 1.853 64.884 63.100 -0.115 0.000 0.822 299 P CB -0.235 31.402 31.700 -0.105 0.000 0.784 300 I N -5.194 115.347 120.570 -0.048 0.000 3.578 300 I HA 0.039 4.209 4.170 -0.000 0.000 0.295 300 I C 1.442 177.615 176.117 0.093 0.000 1.280 300 I CA 0.840 62.148 61.300 0.014 0.000 1.347 300 I CB -0.517 37.513 38.000 0.050 0.000 1.051 300 I HN -0.143 nan 8.210 nan 0.000 0.460 301 L N 1.179 122.437 121.223 0.059 0.000 2.354 301 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 301 L C 2.744 179.607 176.870 -0.012 0.000 1.091 301 L CA 1.129 56.050 54.840 0.136 0.000 0.828 301 L CB -0.669 41.456 42.059 0.111 0.000 0.973 301 L HN 0.371 nan 8.230 nan 0.000 0.461 302 T N -2.273 112.236 114.554 -0.075 0.000 2.849 302 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 302 T C -0.512 174.080 174.700 -0.180 0.000 1.066 302 T CA 0.632 62.664 62.100 -0.113 0.000 1.130 302 T CB -1.594 67.219 68.868 -0.091 0.000 0.864 302 T HN 0.148 nan 8.240 nan 0.000 0.481 303 P HA -0.057 nan 4.420 nan 0.000 0.221 303 P C 0.437 177.401 177.300 -0.560 0.000 1.145 303 P CA 0.950 63.786 63.100 -0.439 0.000 0.795 303 P CB -0.315 31.026 31.700 -0.599 0.000 0.775 304 Y N -2.089 118.082 120.300 -0.215 0.000 2.482 304 Y HA 0.151 4.701 4.550 -0.000 0.000 0.270 304 Y C 1.402 177.158 175.900 -0.240 0.000 1.152 304 Y CA -0.266 57.684 58.100 -0.250 0.000 1.292 304 Y CB -0.285 37.994 38.460 -0.302 0.000 1.070 304 Y HN -0.122 nan 8.280 nan 0.000 0.528 305 L N 0.000 121.149 121.223 -0.123 0.000 2.949 305 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 305 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 305 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502