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 3i63_1_B DATA FIRST_RESID 5 DATA SEQUENCE SKKPMRTWSH LAEMRKKPSE YDIVSRKLHY STNNPDSPWE LSPDSPMNLW DATA SEQUENCE YKQYRNASPL KHDNWDAFTD PDQLVYRTYN LMQDGQESYV QSLFDQFNER DATA SEQUENCE EHDQMVREGW EHTMARCYSP LRYLFHCLQM SSAYVQQMAP ASTISNCCIL DATA SEQUENCE QTADSLRWLT HTAYRTHELS LTYPDAGLGE HERELWEKEP GWQGLRELME DATA SEQUENCE KQLTAFDWGE AFVSLNLVVK PMIVESIFKP LQQQAWENND TLLPLLIDSQ DATA SEQUENCE LKDAERHSRW SKALVKHALE NPDNHAVIEG WIEKWRPLAD RAAEAYLSML DATA SEQUENCE SSD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.604 174.600 0.007 0.000 1.055 5 S CA 0.000 58.204 58.200 0.006 0.000 1.107 5 S CB 0.000 63.203 63.200 0.005 0.000 0.593 6 K N 2.372 122.777 120.400 0.008 0.000 2.315 6 K HA 0.626 4.947 4.320 0.002 0.000 0.264 6 K C -1.557 175.047 176.600 0.007 0.000 0.928 6 K CA -1.199 55.093 56.287 0.008 0.000 0.768 6 K CB 0.750 33.257 32.500 0.011 0.000 1.477 6 K HN 0.717 nan 8.250 nan 0.000 0.363 7 K N 0.035 120.439 120.400 0.007 0.000 2.495 7 K HA 0.543 4.864 4.320 0.002 0.000 0.268 7 K C -2.925 173.677 176.600 0.004 0.000 1.008 7 K CA -1.644 54.645 56.287 0.004 0.000 0.882 7 K CB 0.691 33.191 32.500 0.000 0.000 1.443 7 K HN 0.257 nan 8.250 nan 0.000 0.447 8 P HA 0.066 nan 4.420 nan 0.000 0.266 8 P C -0.932 176.362 177.300 -0.011 0.000 1.193 8 P CA 0.274 63.372 63.100 -0.003 0.000 0.770 8 P CB 0.339 32.034 31.700 -0.009 0.000 0.836 9 M N 1.342 120.933 119.600 -0.014 0.000 2.705 9 M HA 0.371 4.852 4.480 0.002 0.000 0.311 9 M C 1.566 177.828 176.300 -0.065 0.000 1.214 9 M CA -0.668 54.614 55.300 -0.030 0.000 0.920 9 M CB 2.077 34.668 32.600 -0.015 0.000 1.687 9 M HN 0.296 nan 8.290 nan 0.000 0.481 10 R N -0.731 119.720 120.500 -0.081 0.000 2.299 10 R HA 0.155 4.496 4.340 0.002 0.000 0.197 10 R C 0.283 176.469 176.300 -0.191 0.000 0.971 10 R CA 0.590 56.621 56.100 -0.115 0.000 1.030 10 R CB 0.128 30.370 30.300 -0.096 0.000 0.932 10 R HN 0.658 nan 8.270 nan 0.000 0.477 11 T N -0.969 113.463 114.554 -0.203 0.000 2.731 11 T HA 0.290 4.641 4.350 0.002 0.000 0.300 11 T C -1.530 173.032 174.700 -0.230 0.000 1.283 11 T CA -0.888 61.002 62.100 -0.349 0.000 1.005 11 T CB 0.396 69.083 68.868 -0.300 0.000 1.420 11 T HN 0.326 nan 8.240 nan 0.000 0.503 12 W N 2.001 123.239 121.300 -0.102 0.000 2.377 12 W HA 0.121 4.781 4.660 0.000 0.000 0.341 12 W C 2.029 178.489 176.519 -0.098 0.000 1.240 12 W CA -0.003 57.294 57.345 -0.081 0.000 1.311 12 W CB 0.131 29.534 29.460 -0.095 0.000 1.175 12 W HN 0.837 nan 8.180 nan 0.000 0.571 13 S N 0.665 116.525 115.700 0.266 0.000 2.387 13 S HA -0.375 4.096 4.470 0.002 0.000 0.230 13 S C 1.369 176.052 174.600 0.138 0.000 1.035 13 S CA 1.917 60.209 58.200 0.153 0.000 1.014 13 S CB -0.945 62.339 63.200 0.140 0.000 0.836 13 S HN 0.785 nan 8.310 nan 0.000 0.466 14 H N 0.766 119.918 119.070 0.137 0.000 2.524 14 H HA 0.281 4.838 4.556 0.001 0.000 0.282 14 H C 1.539 176.931 175.328 0.107 0.000 1.016 14 H CA 0.921 57.027 56.048 0.097 0.000 1.270 14 H CB -0.325 29.475 29.762 0.064 0.000 1.394 14 H HN 0.369 nan 8.280 nan 0.000 0.568 15 L N -0.129 120.902 121.223 -0.319 0.000 2.664 15 L HA 0.405 4.747 4.340 0.002 0.000 0.233 15 L C 2.432 179.247 176.870 -0.091 0.000 1.113 15 L CA 0.339 55.051 54.840 -0.213 0.000 0.896 15 L CB 0.048 41.950 42.059 -0.262 0.000 1.163 15 L HN 0.457 nan 8.230 nan 0.000 0.497 16 A N 0.251 123.039 122.820 -0.055 0.000 1.902 16 A HA -0.125 4.196 4.320 0.002 0.000 0.217 16 A C 1.579 179.153 177.584 -0.016 0.000 1.181 16 A CA 1.235 53.253 52.037 -0.032 0.000 0.623 16 A CB -0.137 18.860 19.000 -0.005 0.000 0.818 16 A HN 0.283 nan 8.150 nan 0.000 0.443 17 E N 0.214 120.415 120.200 0.002 0.000 2.303 17 E HA 0.150 4.501 4.350 0.002 0.000 0.211 17 E C 0.206 176.812 176.600 0.010 0.000 1.223 17 E CA 0.064 56.470 56.400 0.010 0.000 1.344 17 E CB -0.721 28.992 29.700 0.023 0.000 1.299 17 E HN 0.855 nan 8.360 nan 0.000 0.441 18 M N -1.624 117.976 119.600 0.000 0.000 2.530 18 M HA 0.455 4.936 4.480 0.002 0.000 0.307 18 M C 0.914 177.211 176.300 -0.005 0.000 1.161 18 M CA -0.893 54.409 55.300 0.003 0.000 0.903 18 M CB 2.479 35.084 32.600 0.008 0.000 1.711 18 M HN -0.173 nan 8.290 nan 0.000 0.451 19 R N 2.280 122.779 120.500 -0.001 0.000 2.082 19 R HA 0.062 4.403 4.340 0.002 0.000 0.234 19 R C 0.087 176.380 176.300 -0.010 0.000 1.136 19 R CA 1.072 57.169 56.100 -0.005 0.000 0.935 19 R CB -0.598 29.702 30.300 -0.001 0.000 0.842 19 R HN 0.649 nan 8.270 nan 0.000 0.430 20 K N 1.900 122.295 120.400 -0.008 0.000 2.469 20 K HA -0.021 4.300 4.320 0.002 0.000 0.274 20 K C -0.354 176.233 176.600 -0.021 0.000 0.983 20 K CA 0.021 56.301 56.287 -0.011 0.000 0.974 20 K CB 0.514 33.012 32.500 -0.004 0.000 0.913 20 K HN 0.120 nan 8.250 nan 0.000 0.493 21 K N 3.886 124.271 120.400 -0.025 0.000 2.436 21 K HA 0.031 4.352 4.320 0.002 0.000 0.282 21 K C -2.218 174.361 176.600 -0.036 0.000 1.044 21 K CA -1.272 54.993 56.287 -0.038 0.000 1.028 21 K CB 0.228 32.706 32.500 -0.036 0.000 0.919 21 K HN 0.190 nan 8.250 nan 0.000 0.474 22 P HA -0.098 nan 4.420 nan 0.000 0.261 22 P C -0.696 176.588 177.300 -0.027 0.000 1.173 22 P CA 0.104 63.176 63.100 -0.047 0.000 0.760 22 P CB 0.667 32.303 31.700 -0.107 0.000 0.783 23 S N 1.207 116.917 115.700 0.017 0.000 2.645 23 S HA 0.126 4.597 4.470 0.002 0.000 0.266 23 S C 1.338 175.969 174.600 0.052 0.000 1.258 23 S CA -0.547 57.676 58.200 0.039 0.000 0.990 23 S CB 0.922 64.165 63.200 0.072 0.000 0.967 23 S HN 0.569 nan 8.310 nan 0.000 0.556 24 E N 0.218 120.452 120.200 0.058 0.000 2.086 24 E HA -0.316 4.035 4.350 0.002 0.000 0.205 24 E C 1.719 178.385 176.600 0.109 0.000 1.027 24 E CA 2.029 58.473 56.400 0.073 0.000 0.830 24 E CB -0.422 29.325 29.700 0.077 0.000 0.751 24 E HN 0.831 nan 8.360 nan 0.000 0.456 25 Y N 1.795 122.107 120.300 0.020 0.000 2.114 25 Y HA -0.295 4.256 4.550 0.001 0.000 0.282 25 Y C 1.955 177.875 175.900 0.034 0.000 1.165 25 Y CA 2.333 60.444 58.100 0.018 0.000 1.148 25 Y CB -0.268 38.189 38.460 -0.006 0.000 0.972 25 Y HN 0.133 nan 8.280 nan 0.000 0.504 26 D N 0.235 120.687 120.400 0.088 0.000 2.097 26 D HA -0.208 4.433 4.640 0.002 0.000 0.195 26 D C 2.339 178.682 176.300 0.071 0.000 0.989 26 D CA 1.998 56.022 54.000 0.040 0.000 0.827 26 D CB -0.415 40.435 40.800 0.084 0.000 0.966 26 D HN 0.473 nan 8.370 nan 0.000 0.456 27 I N 0.783 121.410 120.570 0.095 0.000 2.226 27 I HA -0.203 3.968 4.170 0.002 0.000 0.245 27 I C 2.292 178.629 176.117 0.367 0.000 1.100 27 I CA 0.941 62.387 61.300 0.243 0.000 1.374 27 I CB -0.003 38.036 38.000 0.065 0.000 1.057 27 I HN -0.032 nan 8.210 nan 0.000 0.413 28 V N -4.609 115.377 119.914 0.120 0.000 3.621 28 V HA 0.226 4.347 4.120 0.002 0.000 0.285 28 V C 1.429 177.470 176.094 -0.089 0.000 1.346 28 V CA 0.650 62.983 62.300 0.056 0.000 1.104 28 V CB 0.500 32.346 31.823 0.038 0.000 0.913 28 V HN 0.221 nan 8.190 nan 0.000 0.432 29 S N -0.397 115.178 115.700 -0.208 0.000 2.554 29 S HA 0.396 4.867 4.470 0.002 0.000 0.227 29 S C 0.777 175.203 174.600 -0.289 0.000 1.050 29 S CA -0.322 57.659 58.200 -0.365 0.000 0.927 29 S CB 0.374 63.079 63.200 -0.826 0.000 0.859 29 S HN 0.530 nan 8.310 nan 0.000 0.494 30 R N 1.951 122.355 120.500 -0.160 0.000 2.407 30 R HA 0.400 4.741 4.340 0.002 0.000 0.303 30 R C -0.511 175.669 176.300 -0.199 0.000 0.981 30 R CA -0.448 55.590 56.100 -0.102 0.000 0.905 30 R CB 0.559 30.925 30.300 0.110 0.000 1.099 30 R HN 0.074 nan 8.270 nan 0.000 0.459 31 K N 2.472 122.734 120.400 -0.230 0.000 3.653 31 K HA -0.177 4.144 4.320 0.002 0.000 0.275 31 K C 0.022 176.433 176.600 -0.315 0.000 0.962 31 K CA 0.161 56.276 56.287 -0.286 0.000 0.773 31 K CB -0.684 31.594 32.500 -0.369 0.000 1.463 31 K HN 0.606 nan 8.250 nan 0.000 0.450 32 L N 0.301 121.346 121.223 -0.296 0.000 2.638 32 L HA 0.114 4.455 4.340 0.002 0.000 0.232 32 L C 0.522 177.309 176.870 -0.139 0.000 1.099 32 L CA -0.489 54.212 54.840 -0.232 0.000 0.883 32 L CB 0.141 42.056 42.059 -0.240 0.000 1.136 32 L HN 0.278 nan 8.230 nan 0.000 0.492 33 H N 1.040 119.996 119.070 -0.190 0.000 3.157 33 H HA 0.027 4.584 4.556 0.002 0.000 0.260 33 H C 0.568 175.708 175.328 -0.313 0.000 1.232 33 H CA -0.433 55.431 56.048 -0.306 0.000 1.488 33 H CB -0.011 29.565 29.762 -0.311 0.000 1.548 33 H HN 0.250 nan 8.280 nan 0.000 0.487 34 Y N 0.675 120.942 120.300 -0.055 0.000 2.571 34 Y HA -0.097 4.454 4.550 0.001 0.000 0.294 34 Y C 1.930 177.697 175.900 -0.221 0.000 1.141 34 Y CA 0.442 58.470 58.100 -0.119 0.000 1.308 34 Y CB -0.238 38.165 38.460 -0.095 0.000 1.002 34 Y HN 0.378 nan 8.280 nan 0.000 0.551 35 S N -0.210 114.993 115.700 -0.829 0.000 2.555 35 S HA -0.125 4.347 4.470 0.002 0.000 0.230 35 S C 1.488 175.727 174.600 -0.602 0.000 0.978 35 S CA 0.804 58.401 58.200 -1.006 0.000 0.934 35 S CB -1.149 60.929 63.200 -1.870 0.000 0.766 35 S HN 0.655 nan 8.310 nan 0.000 0.533 36 T N -1.554 112.796 114.554 -0.340 0.000 3.069 36 T HA 0.265 4.616 4.350 0.002 0.000 0.252 36 T C 1.219 175.856 174.700 -0.105 0.000 1.053 36 T CA -0.259 61.729 62.100 -0.186 0.000 0.964 36 T CB -0.231 68.576 68.868 -0.101 0.000 1.005 36 T HN 0.226 nan 8.240 nan 0.000 0.532 37 N N 2.567 121.209 118.700 -0.097 0.000 2.216 37 N HA 0.016 4.758 4.740 0.002 0.000 0.183 37 N C -0.146 175.342 175.510 -0.037 0.000 1.017 37 N CA 0.749 53.774 53.050 -0.042 0.000 0.861 37 N CB -0.209 38.270 38.487 -0.014 0.000 0.986 37 N HN 0.405 nan 8.380 nan 0.000 0.428 38 N N 1.355 120.021 118.700 -0.057 0.000 2.546 38 N HA 0.222 4.963 4.740 0.002 0.000 0.238 38 N C -1.884 173.594 175.510 -0.052 0.000 0.984 38 N CA -1.594 51.430 53.050 -0.043 0.000 0.935 38 N CB 1.807 40.273 38.487 -0.035 0.000 1.122 38 N HN 0.021 nan 8.380 nan 0.000 0.510 39 P HA -0.154 nan 4.420 nan 0.000 0.218 39 P C 0.884 178.178 177.300 -0.010 0.000 1.148 39 P CA 1.113 64.204 63.100 -0.015 0.000 0.822 39 P CB 0.517 32.221 31.700 0.006 0.000 0.784 40 D N -0.060 120.337 120.400 -0.006 0.000 2.117 40 D HA -0.075 4.566 4.640 0.002 0.000 0.198 40 D C -0.178 176.125 176.300 0.005 0.000 0.982 40 D CA 0.938 54.941 54.000 0.005 0.000 0.828 40 D CB 0.014 40.819 40.800 0.008 0.000 0.967 40 D HN 0.070 nan 8.370 nan 0.000 0.464 41 S N -0.705 114.988 115.700 -0.013 0.000 2.620 41 S HA 0.327 4.798 4.470 0.002 0.000 0.244 41 S C -2.207 172.335 174.600 -0.097 0.000 1.192 41 S CA -1.268 56.924 58.200 -0.014 0.000 1.148 41 S CB 1.841 65.058 63.200 0.029 0.000 1.106 41 S HN -0.096 nan 8.310 nan 0.000 0.474 42 P HA -0.149 nan 4.420 nan 0.000 0.219 42 P C -0.347 176.550 177.300 -0.672 0.000 1.161 42 P CA 1.560 64.312 63.100 -0.581 0.000 0.909 42 P CB 0.072 31.318 31.700 -0.757 0.000 0.793 43 W N -1.469 119.788 121.300 -0.072 0.000 2.551 43 W HA 0.356 5.016 4.660 0.001 0.000 0.330 43 W C 0.636 177.156 176.519 0.003 0.000 1.063 43 W CA -0.907 56.410 57.345 -0.046 0.000 1.222 43 W CB 0.572 29.964 29.460 -0.113 0.000 1.349 43 W HN -0.267 nan 8.180 nan 0.000 0.536 44 E N 3.054 123.431 120.200 0.295 0.000 2.614 44 E HA 0.209 4.561 4.350 0.002 0.000 0.321 44 E C -0.979 175.686 176.600 0.107 0.000 1.354 44 E CA 0.460 56.948 56.400 0.146 0.000 1.469 44 E CB -0.744 29.017 29.700 0.101 0.000 1.197 44 E HN 0.377 nan 8.360 nan 0.000 0.497 45 L N -0.729 120.560 121.223 0.111 0.000 2.332 45 L HA 0.419 4.760 4.340 0.002 0.000 0.242 45 L C 0.139 177.049 176.870 0.067 0.000 1.127 45 L CA -1.502 53.386 54.840 0.080 0.000 0.948 45 L CB 0.981 43.091 42.059 0.084 0.000 1.553 45 L HN -0.131 nan 8.230 nan 0.000 0.419 46 S N 0.476 116.209 115.700 0.054 0.000 2.563 46 S HA 0.065 4.536 4.470 0.002 0.000 0.294 46 S C -1.772 172.867 174.600 0.065 0.000 1.279 46 S CA -0.720 57.510 58.200 0.050 0.000 1.069 46 S CB 0.695 63.919 63.200 0.041 0.000 0.828 46 S HN 0.282 nan 8.310 nan 0.000 0.497 47 P HA -0.083 nan 4.420 nan 0.000 0.218 47 P C -0.100 177.242 177.300 0.069 0.000 1.148 47 P CA 1.217 64.352 63.100 0.058 0.000 0.822 47 P CB -0.033 31.691 31.700 0.040 0.000 0.784 48 D N -2.143 118.294 120.400 0.063 0.000 2.615 48 D HA 0.079 4.720 4.640 0.002 0.000 0.236 48 D C 0.095 176.443 176.300 0.080 0.000 1.233 48 D CA -0.348 53.695 54.000 0.071 0.000 0.829 48 D CB -0.547 40.286 40.800 0.055 0.000 1.024 48 D HN 0.042 nan 8.370 nan 0.000 0.490 49 S N -0.330 115.422 115.700 0.088 0.000 2.572 49 S HA 0.076 4.547 4.470 0.002 0.000 0.267 49 S C -1.368 173.300 174.600 0.113 0.000 1.361 49 S CA -0.815 57.435 58.200 0.084 0.000 1.009 49 S CB 1.142 64.388 63.200 0.077 0.000 0.888 49 S HN -0.144 nan 8.310 nan 0.000 0.553 50 P HA -0.082 nan 4.420 nan 0.000 0.215 50 P C 1.640 179.070 177.300 0.216 0.000 1.153 50 P CA 1.000 64.181 63.100 0.135 0.000 0.853 50 P CB -0.043 31.707 31.700 0.084 0.000 0.788 51 M N -0.915 118.787 119.600 0.170 0.000 2.229 51 M HA -0.090 4.391 4.480 0.002 0.000 0.264 51 M C 1.565 178.163 176.300 0.497 0.000 1.063 51 M CA 1.597 57.059 55.300 0.271 0.000 1.114 51 M CB -1.076 31.523 32.600 -0.002 0.000 1.387 51 M HN -0.199 nan 8.290 nan 0.000 0.420 52 N N 0.103 119.036 118.700 0.389 0.000 2.104 52 N HA -0.116 4.625 4.740 0.002 0.000 0.190 52 N C 1.706 177.395 175.510 0.298 0.000 1.024 52 N CA 1.490 54.753 53.050 0.355 0.000 0.853 52 N CB -0.478 38.143 38.487 0.224 0.000 1.008 52 N HN 0.399 nan 8.380 nan 0.000 0.424 53 L N -0.490 120.882 121.223 0.247 0.000 2.042 53 L HA -0.179 4.162 4.340 0.002 0.000 0.210 53 L C 2.468 179.468 176.870 0.216 0.000 1.076 53 L CA 0.998 55.947 54.840 0.181 0.000 0.749 53 L CB -0.438 41.706 42.059 0.142 0.000 0.893 53 L HN 0.377 nan 8.230 nan 0.000 0.432 54 W N 0.434 121.847 121.300 0.188 0.000 2.333 54 W HA -0.286 4.376 4.660 0.002 0.000 0.316 54 W C 2.459 179.109 176.519 0.217 0.000 1.215 54 W CA 1.777 59.256 57.345 0.224 0.000 1.278 54 W CB -0.546 29.084 29.460 0.282 0.000 1.154 54 W HN 0.131 nan 8.180 nan 0.000 0.486 55 Y N 0.800 121.340 120.300 0.400 0.000 2.200 55 Y HA -0.159 4.392 4.550 0.002 0.000 0.290 55 Y C 2.688 178.635 175.900 0.079 0.000 1.137 55 Y CA 2.227 60.478 58.100 0.252 0.000 1.163 55 Y CB -0.834 37.749 38.460 0.206 0.000 0.988 55 Y HN -0.129 nan 8.280 nan 0.000 0.518 56 K N -0.130 120.385 120.400 0.192 0.000 2.074 56 K HA -0.298 4.023 4.320 0.002 0.000 0.209 56 K C 2.184 178.774 176.600 -0.016 0.000 1.048 56 K CA 1.931 58.262 56.287 0.073 0.000 0.926 56 K CB -0.209 32.327 32.500 0.060 0.000 0.713 56 K HN 0.404 nan 8.250 nan 0.000 0.444 57 Q N -0.573 119.145 119.800 -0.136 0.000 2.062 57 Q HA -0.130 4.211 4.340 0.002 0.000 0.196 57 Q C 1.291 177.078 176.000 -0.356 0.000 0.967 57 Q CA 1.379 56.972 55.803 -0.349 0.000 0.832 57 Q CB 0.173 28.499 28.738 -0.686 0.000 0.899 57 Q HN 0.334 nan 8.270 nan 0.000 0.442 58 Y N -0.816 119.381 120.300 -0.171 0.000 2.478 58 Y HA 0.198 4.749 4.550 0.002 0.000 0.261 58 Y C 2.061 177.980 175.900 0.032 0.000 1.127 58 Y CA 0.266 58.281 58.100 -0.141 0.000 1.288 58 Y CB 0.310 38.554 38.460 -0.361 0.000 1.084 58 Y HN 0.060 nan 8.280 nan 0.000 0.530 59 R N -0.029 120.555 120.500 0.141 0.000 2.049 59 R HA 0.016 4.358 4.340 0.002 0.000 0.202 59 R C 1.400 177.838 176.300 0.230 0.000 1.306 59 R CA 0.784 57.006 56.100 0.205 0.000 1.107 59 R CB -0.139 30.153 30.300 -0.013 0.000 0.996 59 R HN 0.077 nan 8.270 nan 0.000 0.469 60 N N 1.179 119.960 118.700 0.135 0.000 2.205 60 N HA -0.118 4.623 4.740 0.002 0.000 0.186 60 N C 1.097 176.704 175.510 0.161 0.000 1.015 60 N CA 1.625 54.755 53.050 0.134 0.000 0.862 60 N CB -0.168 38.368 38.487 0.081 0.000 0.986 60 N HN 0.352 nan 8.380 nan 0.000 0.429 61 A N -0.368 122.530 122.820 0.130 0.000 2.379 61 A HA 0.181 4.502 4.320 0.002 0.000 0.236 61 A C 0.874 178.560 177.584 0.170 0.000 1.272 61 A CA -0.295 51.812 52.037 0.116 0.000 0.886 61 A CB -0.149 18.875 19.000 0.039 0.000 0.962 61 A HN 0.142 nan 8.150 nan 0.000 0.504 62 S N 1.232 117.087 115.700 0.258 0.000 2.558 62 S HA 0.159 4.630 4.470 0.002 0.000 0.291 62 S C -0.979 173.793 174.600 0.287 0.000 1.306 62 S CA -0.562 57.817 58.200 0.299 0.000 1.056 62 S CB 0.659 64.070 63.200 0.352 0.000 0.836 62 S HN 0.372 nan 8.310 nan 0.000 0.504 63 P HA 0.072 nan 4.420 nan 0.000 0.241 63 P C 0.118 177.523 177.300 0.175 0.000 1.191 63 P CA 0.056 63.254 63.100 0.163 0.000 0.771 63 P CB -0.005 31.726 31.700 0.052 0.000 0.929 64 L N 1.024 122.427 121.223 0.300 0.000 2.325 64 L HA 0.239 4.580 4.340 0.002 0.000 0.284 64 L C -0.006 177.243 176.870 0.631 0.000 1.089 64 L CA 0.339 55.404 54.840 0.376 0.000 0.836 64 L CB -0.173 42.098 42.059 0.353 0.000 1.184 64 L HN -0.204 nan 8.230 nan 0.000 0.444 65 K N 4.179 124.879 120.400 0.500 0.000 2.426 65 K HA 0.532 4.853 4.320 0.002 0.000 0.251 65 K C -1.407 175.241 176.600 0.079 0.000 0.941 65 K CA -1.025 55.518 56.287 0.426 0.000 0.808 65 K CB 2.266 34.896 32.500 0.216 0.000 1.265 65 K HN 0.527 nan 8.250 nan 0.000 0.432 66 H N 1.640 120.457 119.070 -0.421 0.000 3.085 66 H HA 0.046 4.603 4.556 0.002 0.000 0.356 66 H C -0.926 174.055 175.328 -0.577 0.000 1.178 66 H CA -0.494 55.048 56.048 -0.843 0.000 1.214 66 H CB 1.966 30.573 29.762 -1.924 0.000 1.881 66 H HN 0.807 nan 8.280 nan 0.000 0.538 67 D N 1.399 121.546 120.400 -0.422 0.000 2.340 67 D HA -0.054 4.588 4.640 0.002 0.000 0.220 67 D C 0.178 176.491 176.300 0.022 0.000 1.039 67 D CA 0.228 54.140 54.000 -0.146 0.000 0.866 67 D CB 0.395 41.111 40.800 -0.141 0.000 0.913 67 D HN 0.208 nan 8.370 nan 0.000 0.523 68 N N -0.316 118.536 118.700 0.253 0.000 2.711 68 N HA 0.099 4.841 4.740 0.002 0.000 0.263 68 N C -0.489 175.184 175.510 0.270 0.000 1.667 68 N CA -0.650 52.546 53.050 0.242 0.000 0.785 68 N CB -0.404 38.218 38.487 0.226 0.000 1.231 68 N HN 0.092 nan 8.380 nan 0.000 0.503 69 W N 0.460 121.888 121.300 0.212 0.000 2.342 69 W HA -0.068 4.593 4.660 0.001 0.000 0.297 69 W C 1.500 178.029 176.519 0.017 0.000 1.213 69 W CA 0.293 57.685 57.345 0.079 0.000 1.251 69 W CB 0.307 29.758 29.460 -0.016 0.000 1.136 69 W HN 0.334 nan 8.180 nan 0.000 0.526 70 D N -0.060 120.488 120.400 0.246 0.000 2.309 70 D HA -0.122 4.519 4.640 0.002 0.000 0.212 70 D C 2.062 178.413 176.300 0.085 0.000 0.968 70 D CA 1.351 55.419 54.000 0.112 0.000 0.882 70 D CB -0.260 40.576 40.800 0.060 0.000 0.918 70 D HN 0.169 nan 8.370 nan 0.000 0.503 71 A N 0.538 123.423 122.820 0.108 0.000 2.168 71 A HA -0.066 4.255 4.320 0.002 0.000 0.215 71 A C 0.891 178.389 177.584 -0.143 0.000 1.152 71 A CA -0.264 51.811 52.037 0.064 0.000 0.716 71 A CB -0.576 18.557 19.000 0.222 0.000 0.794 71 A HN 0.159 nan 8.150 nan 0.000 0.465 72 F N 1.510 121.149 119.950 -0.519 0.000 2.646 72 F HA 0.241 4.769 4.527 0.002 0.000 0.363 72 F C -0.001 175.725 175.800 -0.123 0.000 1.143 72 F CA 1.018 58.721 58.000 -0.495 0.000 1.356 72 F CB 0.447 39.266 39.000 -0.302 0.000 1.055 72 F HN -0.042 nan 8.300 nan 0.000 0.606 73 T N 5.563 119.400 114.554 -1.195 0.000 2.937 73 T HA 0.104 4.455 4.350 0.002 0.000 0.297 73 T C -1.274 172.730 174.700 -1.160 0.000 0.991 73 T CA -0.690 60.923 62.100 -0.812 0.000 0.990 73 T CB 0.908 69.567 68.868 -0.349 0.000 0.991 73 T HN 0.583 nan 8.240 nan 0.000 0.440 74 D N 5.053 125.012 120.400 -0.736 0.000 2.479 74 D HA 0.010 4.651 4.640 0.002 0.000 0.257 74 D C -0.862 175.240 176.300 -0.329 0.000 1.230 74 D CA -1.590 52.188 54.000 -0.369 0.000 0.912 74 D CB 1.066 41.767 40.800 -0.165 0.000 1.130 74 D HN 0.137 nan 8.370 nan 0.000 0.515 75 P HA -0.134 nan 4.420 nan 0.000 0.221 75 P C 0.268 177.512 177.300 -0.093 0.000 1.145 75 P CA 1.033 64.084 63.100 -0.082 0.000 0.795 75 P CB 0.315 32.040 31.700 0.042 0.000 0.775 76 D N -0.962 119.399 120.400 -0.065 0.000 2.348 76 D HA -0.004 4.637 4.640 0.002 0.000 0.211 76 D C 0.439 176.633 176.300 -0.176 0.000 0.998 76 D CA 0.106 54.067 54.000 -0.064 0.000 0.873 76 D CB -0.364 40.453 40.800 0.029 0.000 0.925 76 D HN 0.099 nan 8.370 nan 0.000 0.524 77 Q N 0.101 119.655 119.800 -0.410 0.000 2.416 77 Q HA -0.205 4.136 4.340 0.002 0.000 0.319 77 Q C -0.667 175.186 176.000 -0.246 0.000 1.318 77 Q CA 0.110 55.424 55.803 -0.815 0.000 0.915 77 Q CB -1.383 26.939 28.738 -0.694 0.000 1.184 77 Q HN 0.494 nan 8.270 nan 0.000 0.444 78 L N 0.455 121.667 121.223 -0.018 0.000 2.397 78 L HA 0.428 4.769 4.340 0.002 0.000 0.271 78 L C 0.799 177.824 176.870 0.258 0.000 1.148 78 L CA -0.499 54.424 54.840 0.138 0.000 0.825 78 L CB 0.698 42.846 42.059 0.149 0.000 1.117 78 L HN 0.107 nan 8.230 nan 0.000 0.456 79 V N 0.112 120.156 119.914 0.217 0.000 3.166 79 V HA 0.261 4.382 4.120 0.002 0.000 0.317 79 V C 0.714 176.924 176.094 0.194 0.000 1.136 79 V CA -0.614 61.801 62.300 0.192 0.000 1.035 79 V CB 1.308 33.236 31.823 0.175 0.000 1.110 79 V HN 0.715 nan 8.190 nan 0.000 0.450 80 Y N 0.757 121.086 120.300 0.048 0.000 2.114 80 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 80 Y C 2.873 178.840 175.900 0.112 0.000 1.165 80 Y CA 2.809 60.940 58.100 0.052 0.000 1.148 80 Y CB -0.098 38.368 38.460 0.010 0.000 0.972 80 Y HN 0.794 nan 8.280 nan 0.000 0.504 81 R N -0.299 120.338 120.500 0.230 0.000 2.083 81 R HA -0.180 4.161 4.340 0.002 0.000 0.237 81 R C 2.127 178.453 176.300 0.044 0.000 1.137 81 R CA 2.360 58.532 56.100 0.121 0.000 0.951 81 R CB -0.602 29.782 30.300 0.141 0.000 0.851 81 R HN 0.582 nan 8.270 nan 0.000 0.434 82 T N -2.543 112.057 114.554 0.076 0.000 3.014 82 T HA -0.116 4.235 4.350 0.002 0.000 0.263 82 T C 1.755 176.482 174.700 0.045 0.000 1.078 82 T CA 0.665 62.794 62.100 0.049 0.000 1.135 82 T CB -0.465 68.439 68.868 0.059 0.000 0.895 82 T HN 0.415 nan 8.240 nan 0.000 0.480 83 Y N 2.794 123.057 120.300 -0.061 0.000 2.128 83 Y HA -0.128 4.422 4.550 0.001 0.000 0.284 83 Y C 2.053 177.877 175.900 -0.128 0.000 1.154 83 Y CA 1.812 59.862 58.100 -0.083 0.000 1.149 83 Y CB -0.679 37.722 38.460 -0.098 0.000 0.976 83 Y HN 0.261 nan 8.280 nan 0.000 0.505 84 N N -0.058 118.601 118.700 -0.069 0.000 2.188 84 N HA -0.165 4.576 4.740 0.002 0.000 0.184 84 N C 1.819 177.235 175.510 -0.157 0.000 1.018 84 N CA 1.125 54.071 53.050 -0.174 0.000 0.858 84 N CB -0.180 38.176 38.487 -0.219 0.000 0.989 84 N HN 0.330 nan 8.380 nan 0.000 0.426 85 L N 0.634 121.793 121.223 -0.106 0.000 1.994 85 L HA -0.191 4.150 4.340 0.002 0.000 0.208 85 L C 2.554 179.357 176.870 -0.110 0.000 1.071 85 L CA 1.181 55.973 54.840 -0.081 0.000 0.745 85 L CB -0.333 41.699 42.059 -0.045 0.000 0.892 85 L HN 0.346 nan 8.230 nan 0.000 0.431 86 M N -0.942 118.575 119.600 -0.139 0.000 2.065 86 M HA -0.258 4.223 4.480 0.002 0.000 0.259 86 M C 2.338 178.516 176.300 -0.204 0.000 1.069 86 M CA 1.760 56.966 55.300 -0.158 0.000 1.110 86 M CB -0.073 32.431 32.600 -0.159 0.000 1.328 86 M HN 0.205 nan 8.290 nan 0.000 0.405 87 Q N 0.009 119.602 119.800 -0.345 0.000 2.172 87 Q HA -0.167 4.174 4.340 0.002 0.000 0.200 87 Q C 1.592 177.485 176.000 -0.178 0.000 0.964 87 Q CA 1.687 57.291 55.803 -0.332 0.000 0.855 87 Q CB -0.645 27.720 28.738 -0.622 0.000 0.918 87 Q HN 0.637 nan 8.270 nan 0.000 0.444 88 D N -0.139 120.171 120.400 -0.151 0.000 2.144 88 D HA -0.107 4.534 4.640 0.002 0.000 0.199 88 D C 1.850 178.116 176.300 -0.057 0.000 0.984 88 D CA 1.468 55.418 54.000 -0.082 0.000 0.834 88 D CB -0.280 40.482 40.800 -0.064 0.000 0.955 88 D HN 0.290 nan 8.370 nan 0.000 0.465 89 G N -0.351 108.408 108.800 -0.067 0.000 2.404 89 G HA2 -0.242 3.719 3.960 0.002 0.000 0.215 89 G HA3 -0.242 3.719 3.960 0.002 0.000 0.215 89 G C 1.625 176.515 174.900 -0.017 0.000 1.174 89 G CA 0.393 45.467 45.100 -0.043 0.000 0.780 89 G HN 0.196 nan 8.290 nan 0.000 0.537 90 Q N 0.004 119.784 119.800 -0.033 0.000 2.084 90 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 90 Q C 2.413 178.459 176.000 0.076 0.000 0.978 90 Q CA 1.479 57.302 55.803 0.033 0.000 0.844 90 Q CB -0.178 28.560 28.738 0.001 0.000 0.898 90 Q HN 0.528 nan 8.270 nan 0.000 0.426 91 E N 0.151 120.358 120.200 0.012 0.000 2.112 91 E HA -0.074 4.277 4.350 0.002 0.000 0.190 91 E C 1.952 178.519 176.600 -0.055 0.000 0.979 91 E CA 1.059 57.456 56.400 -0.004 0.000 0.814 91 E CB -0.186 29.515 29.700 0.001 0.000 0.762 91 E HN 0.152 nan 8.360 nan 0.000 0.460 92 S N -0.974 114.710 115.700 -0.026 0.000 2.382 92 S HA -0.220 4.251 4.470 0.002 0.000 0.228 92 S C 2.014 176.599 174.600 -0.025 0.000 1.027 92 S CA 1.296 59.478 58.200 -0.029 0.000 0.991 92 S CB -0.613 62.582 63.200 -0.007 0.000 0.823 92 S HN 0.545 nan 8.310 nan 0.000 0.469 93 Y N 2.101 122.330 120.300 -0.120 0.000 2.128 93 Y HA -0.099 4.452 4.550 0.001 0.000 0.284 93 Y C 2.152 177.919 175.900 -0.222 0.000 1.154 93 Y CA 1.873 59.893 58.100 -0.133 0.000 1.149 93 Y CB -0.823 37.568 38.460 -0.114 0.000 0.976 93 Y HN 0.129 nan 8.280 nan 0.000 0.505 94 V N 1.022 120.616 119.914 -0.534 0.000 2.343 94 V HA -0.302 3.819 4.120 0.002 0.000 0.247 94 V C 2.411 177.887 176.094 -1.031 0.000 1.051 94 V CA 2.131 63.892 62.300 -0.898 0.000 1.036 94 V CB -0.693 30.665 31.823 -0.775 0.000 0.654 94 V HN 0.448 nan 8.190 nan 0.000 0.451 95 Q N -0.209 119.209 119.800 -0.636 0.000 2.119 95 Q HA -0.124 4.217 4.340 0.002 0.000 0.201 95 Q C 2.517 178.367 176.000 -0.250 0.000 0.972 95 Q CA 1.817 57.348 55.803 -0.453 0.000 0.847 95 Q CB -0.642 27.974 28.738 -0.203 0.000 0.903 95 Q HN 0.628 nan 8.270 nan 0.000 0.433 96 S N 1.194 116.770 115.700 -0.207 0.000 2.368 96 S HA -0.068 4.403 4.470 0.002 0.000 0.225 96 S C 2.125 176.676 174.600 -0.082 0.000 1.030 96 S CA 0.741 58.886 58.200 -0.092 0.000 0.999 96 S CB -0.260 62.913 63.200 -0.045 0.000 0.844 96 S HN 0.274 nan 8.310 nan 0.000 0.459 97 L N 0.315 121.377 121.223 -0.268 0.000 2.012 97 L HA -0.156 4.186 4.340 0.002 0.000 0.210 97 L C 2.215 179.140 176.870 0.093 0.000 1.073 97 L CA 1.580 56.321 54.840 -0.164 0.000 0.748 97 L CB -0.728 41.006 42.059 -0.541 0.000 0.891 97 L HN 0.336 nan 8.230 nan 0.000 0.431 98 F N 0.046 119.916 119.950 -0.133 0.000 2.065 98 F HA -0.323 4.206 4.527 0.002 0.000 0.298 98 F C 2.578 178.436 175.800 0.095 0.000 1.112 98 F CA 1.024 59.007 58.000 -0.028 0.000 1.212 98 F CB -0.330 38.613 39.000 -0.095 0.000 0.975 98 F HN 0.236 nan 8.300 nan 0.000 0.476 99 D N 0.293 120.849 120.400 0.260 0.000 2.097 99 D HA -0.208 4.433 4.640 0.002 0.000 0.195 99 D C 2.027 178.436 176.300 0.181 0.000 0.989 99 D CA 1.288 55.406 54.000 0.197 0.000 0.827 99 D CB -0.298 40.577 40.800 0.125 0.000 0.966 99 D HN 0.079 nan 8.370 nan 0.000 0.456 100 Q N -0.661 119.248 119.800 0.181 0.000 2.119 100 Q HA -0.027 4.314 4.340 0.002 0.000 0.201 100 Q C 2.111 178.195 176.000 0.139 0.000 0.972 100 Q CA 1.321 57.205 55.803 0.134 0.000 0.847 100 Q CB -0.700 28.102 28.738 0.106 0.000 0.903 100 Q HN 0.399 nan 8.270 nan 0.000 0.433 101 F N -0.240 119.743 119.950 0.054 0.000 2.206 101 F HA -0.075 4.453 4.527 0.002 0.000 0.298 101 F C 2.121 177.986 175.800 0.108 0.000 1.090 101 F CA 1.085 59.123 58.000 0.064 0.000 1.323 101 F CB -0.268 38.716 39.000 -0.026 0.000 1.028 101 F HN 0.255 nan 8.300 nan 0.000 0.492 102 N N 0.348 119.217 118.700 0.282 0.000 2.069 102 N HA -0.209 4.532 4.740 0.002 0.000 0.191 102 N C 1.778 177.360 175.510 0.121 0.000 1.031 102 N CA 1.544 54.707 53.050 0.187 0.000 0.852 102 N CB -0.079 38.514 38.487 0.178 0.000 1.018 102 N HN 0.054 nan 8.380 nan 0.000 0.423 103 E N 0.263 120.523 120.200 0.101 0.000 2.118 103 E HA -0.162 4.189 4.350 0.002 0.000 0.195 103 E C 1.775 178.392 176.600 0.028 0.000 0.992 103 E CA 0.961 57.394 56.400 0.054 0.000 0.804 103 E CB -0.165 29.558 29.700 0.039 0.000 0.741 103 E HN 0.437 nan 8.360 nan 0.000 0.458 104 R N 0.437 120.946 120.500 0.015 0.000 2.313 104 R HA 0.030 4.371 4.340 0.002 0.000 0.199 104 R C 0.083 176.395 176.300 0.020 0.000 0.958 104 R CA 0.104 56.194 56.100 -0.017 0.000 1.047 104 R CB 0.081 30.319 30.300 -0.103 0.000 0.955 104 R HN 0.152 nan 8.270 nan 0.000 0.481 105 E N -0.714 119.522 120.200 0.062 0.000 2.476 105 E HA -0.327 4.024 4.350 0.002 0.000 0.251 105 E C 0.553 177.202 176.600 0.081 0.000 1.130 105 E CA 0.462 56.896 56.400 0.057 0.000 0.736 105 E CB -1.161 28.544 29.700 0.008 0.000 1.298 105 E HN 0.539 nan 8.360 nan 0.000 0.400 106 H N 1.105 120.218 119.070 0.073 0.000 2.325 106 H HA -0.198 4.359 4.556 0.002 0.000 0.293 106 H C 1.398 176.805 175.328 0.133 0.000 1.106 106 H CA 2.399 58.523 56.048 0.127 0.000 1.247 106 H CB 0.345 30.293 29.762 0.310 0.000 1.359 106 H HN 0.273 nan 8.280 nan 0.000 0.488 107 D N 0.563 121.060 120.400 0.162 0.000 2.178 107 D HA -0.139 4.502 4.640 0.002 0.000 0.201 107 D C 2.395 178.772 176.300 0.129 0.000 0.980 107 D CA 1.051 55.154 54.000 0.172 0.000 0.842 107 D CB -0.289 40.653 40.800 0.237 0.000 0.948 107 D HN 0.664 nan 8.370 nan 0.000 0.472 108 Q N -0.596 119.216 119.800 0.019 0.000 2.369 108 Q HA 0.062 4.403 4.340 0.002 0.000 0.206 108 Q C 1.616 177.636 176.000 0.033 0.000 0.963 108 Q CA 0.550 56.360 55.803 0.010 0.000 0.894 108 Q CB -0.005 28.702 28.738 -0.051 0.000 0.965 108 Q HN 0.353 nan 8.270 nan 0.000 0.475 109 M N 1.026 120.596 119.600 -0.051 0.000 2.428 109 M HA 0.095 4.576 4.480 0.002 0.000 0.239 109 M C 0.484 176.714 176.300 -0.116 0.000 1.121 109 M CA -0.201 55.049 55.300 -0.083 0.000 1.019 109 M CB 0.612 33.144 32.600 -0.114 0.000 1.485 109 M HN 0.012 nan 8.290 nan 0.000 0.484 110 V N -0.482 119.372 119.914 -0.100 0.000 3.096 110 V HA 0.203 4.324 4.120 0.002 0.000 0.306 110 V C 0.604 176.665 176.094 -0.056 0.000 1.088 110 V CA -0.816 61.411 62.300 -0.121 0.000 1.129 110 V CB 0.327 32.144 31.823 -0.010 0.000 1.014 110 V HN 0.303 nan 8.190 nan 0.000 0.486 111 R N 1.093 121.531 120.500 -0.103 0.000 2.623 111 R HA 0.088 4.429 4.340 0.002 0.000 0.271 111 R C 0.301 176.620 176.300 0.031 0.000 1.043 111 R CA -0.207 55.864 56.100 -0.048 0.000 1.083 111 R CB 0.215 30.465 30.300 -0.083 0.000 0.974 111 R HN 0.945 nan 8.270 nan 0.000 0.436 112 E N 0.963 121.179 120.200 0.027 0.000 2.900 112 E HA -0.162 4.189 4.350 0.002 0.000 0.259 112 E C 0.996 177.633 176.600 0.062 0.000 0.918 112 E CA 1.774 58.199 56.400 0.042 0.000 0.960 112 E CB -0.114 29.609 29.700 0.039 0.000 0.908 112 E HN 0.753 nan 8.360 nan 0.000 0.511 113 G N 4.786 113.603 108.800 0.028 0.000 2.234 113 G HA2 -0.333 3.628 3.960 0.002 0.000 0.260 113 G HA3 -0.333 3.628 3.960 0.002 0.000 0.260 113 G C 0.974 175.889 174.900 0.026 0.000 0.987 113 G CA 0.375 45.520 45.100 0.074 0.000 0.625 113 G HN 0.685 nan 8.290 nan 0.000 0.532 114 W N 2.221 123.419 121.300 -0.169 0.000 2.364 114 W HA -0.145 4.516 4.660 0.002 0.000 0.281 114 W C 2.222 178.596 176.519 -0.242 0.000 1.219 114 W CA 1.941 59.192 57.345 -0.156 0.000 1.220 114 W CB 0.085 29.462 29.460 -0.138 0.000 1.127 114 W HN 0.607 nan 8.180 nan 0.000 0.556 115 E N -0.182 119.697 120.200 -0.536 0.000 2.153 115 E HA -0.282 4.069 4.350 0.002 0.000 0.194 115 E C 1.567 177.848 176.600 -0.532 0.000 0.988 115 E CA 1.496 57.467 56.400 -0.716 0.000 0.811 115 E CB -1.268 27.742 29.700 -1.150 0.000 0.746 115 E HN 0.391 nan 8.360 nan 0.000 0.466 116 H N 0.921 119.838 119.070 -0.255 0.000 2.395 116 H HA 0.046 4.603 4.556 0.002 0.000 0.299 116 H C 1.988 177.205 175.328 -0.186 0.000 1.070 116 H CA 1.849 57.804 56.048 -0.154 0.000 1.356 116 H CB -0.342 29.366 29.762 -0.089 0.000 1.401 116 H HN 0.241 nan 8.280 nan 0.000 0.524 117 T N 1.698 116.129 114.554 -0.205 0.000 2.777 117 T HA -0.110 4.241 4.350 0.002 0.000 0.266 117 T C 2.248 176.702 174.700 -0.410 0.000 1.040 117 T CA 0.895 62.804 62.100 -0.318 0.000 1.141 117 T CB -0.042 68.560 68.868 -0.443 0.000 0.868 117 T HN 0.135 nan 8.240 nan 0.000 0.444 118 M N 1.331 120.538 119.600 -0.655 0.000 2.080 118 M HA -0.035 4.446 4.480 0.002 0.000 0.260 118 M C 2.821 179.117 176.300 -0.006 0.000 1.068 118 M CA 1.589 56.677 55.300 -0.353 0.000 1.109 118 M CB -1.467 30.869 32.600 -0.439 0.000 1.342 118 M HN 0.320 nan 8.290 nan 0.000 0.405 119 A N -0.556 122.247 122.820 -0.028 0.000 1.972 119 A HA -0.169 4.152 4.320 0.002 0.000 0.219 119 A C 2.383 180.061 177.584 0.156 0.000 1.169 119 A CA 1.712 53.800 52.037 0.086 0.000 0.635 119 A CB -0.614 18.441 19.000 0.093 0.000 0.810 119 A HN 0.487 nan 8.150 nan 0.000 0.446 120 R N -1.636 118.954 120.500 0.149 0.000 2.080 120 R HA -0.007 4.334 4.340 0.002 0.000 0.222 120 R C 1.369 177.918 176.300 0.415 0.000 1.107 120 R CA 1.642 57.883 56.100 0.236 0.000 0.980 120 R CB -0.111 30.264 30.300 0.124 0.000 0.879 120 R HN 0.528 nan 8.270 nan 0.000 0.439 121 C N -1.458 118.021 119.300 0.297 0.000 3.188 121 C HA 0.247 4.708 4.460 0.002 0.000 0.315 121 C C 1.483 176.824 174.990 0.585 0.000 1.285 121 C CA -0.675 58.558 59.018 0.358 0.000 1.729 121 C CB -0.345 27.414 27.740 0.030 0.000 2.257 121 C HN 0.568 nan 8.230 nan 0.000 0.645 122 Y N 1.855 122.321 120.300 0.277 0.000 2.576 122 Y HA 0.046 4.597 4.550 0.002 0.000 0.282 122 Y C 2.511 178.511 175.900 0.167 0.000 1.139 122 Y CA 1.562 59.800 58.100 0.230 0.000 1.265 122 Y CB -0.323 38.207 38.460 0.116 0.000 1.376 122 Y HN 0.160 nan 8.280 nan 0.000 0.511 123 S N 0.442 116.192 115.700 0.084 0.000 2.402 123 S HA -0.012 4.459 4.470 0.002 0.000 0.229 123 S C -0.988 173.475 174.600 -0.228 0.000 1.021 123 S CA 0.750 58.883 58.200 -0.112 0.000 0.974 123 S CB -1.611 61.629 63.200 0.067 0.000 0.800 123 S HN 0.366 nan 8.310 nan 0.000 0.484 124 P HA 0.148 nan 4.420 nan 0.000 0.234 124 P C 1.143 177.980 177.300 -0.771 0.000 1.167 124 P CA 0.358 63.151 63.100 -0.512 0.000 0.763 124 P CB -0.283 30.852 31.700 -0.941 0.000 0.835 125 L N -0.001 120.860 121.223 -0.603 0.000 2.270 125 L HA -0.232 4.109 4.340 0.002 0.000 0.217 125 L C 2.670 178.995 176.870 -0.909 0.000 1.107 125 L CA 1.504 55.873 54.840 -0.785 0.000 0.772 125 L CB -0.680 40.868 42.059 -0.850 0.000 0.902 125 L HN 0.127 nan 8.230 nan 0.000 0.439 126 R N -0.818 119.310 120.500 -0.620 0.000 2.127 126 R HA -0.221 4.121 4.340 0.002 0.000 0.238 126 R C 2.008 177.926 176.300 -0.637 0.000 1.134 126 R CA 1.716 57.529 56.100 -0.478 0.000 0.975 126 R CB -0.848 29.184 30.300 -0.447 0.000 0.865 126 R HN 0.230 nan 8.270 nan 0.000 0.447 127 Y N 0.900 120.758 120.300 -0.737 0.000 2.163 127 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 127 Y C 2.291 177.645 175.900 -0.911 0.000 1.136 127 Y CA 1.169 58.649 58.100 -1.033 0.000 1.147 127 Y CB -0.507 36.662 38.460 -2.153 0.000 0.987 127 Y HN 0.038 nan 8.280 nan 0.000 0.509 128 L N -0.454 120.282 121.223 -0.811 0.000 1.989 128 L HA -0.223 4.118 4.340 0.002 0.000 0.211 128 L C 2.077 178.921 176.870 -0.044 0.000 1.071 128 L CA 1.821 56.456 54.840 -0.341 0.000 0.749 128 L CB -1.056 40.875 42.059 -0.212 0.000 0.890 128 L HN 0.240 nan 8.230 nan 0.000 0.431 129 F N -1.639 118.294 119.950 -0.029 0.000 2.171 129 F HA -0.261 4.268 4.527 0.002 0.000 0.300 129 F C 2.565 178.367 175.800 0.004 0.000 1.090 129 F CA 0.944 58.993 58.000 0.082 0.000 1.293 129 F CB -0.411 38.703 39.000 0.191 0.000 1.013 129 F HN 0.320 nan 8.300 nan 0.000 0.486 130 H N -0.288 118.795 119.070 0.021 0.000 2.389 130 H HA -0.146 4.411 4.556 0.002 0.000 0.299 130 H C 2.150 177.470 175.328 -0.014 0.000 1.081 130 H CA 1.547 57.569 56.048 -0.044 0.000 1.345 130 H CB -0.547 29.123 29.762 -0.154 0.000 1.393 130 H HN 0.207 nan 8.280 nan 0.000 0.520 131 C N 0.078 119.339 119.300 -0.064 0.000 2.413 131 C HA -0.119 4.343 4.460 0.002 0.000 0.276 131 C C 2.908 177.870 174.990 -0.047 0.000 1.248 131 C CA 1.026 60.018 59.018 -0.043 0.000 1.742 131 C CB -1.151 26.641 27.740 0.086 0.000 2.017 131 C HN 0.548 nan 8.230 nan 0.000 0.481 132 L N 0.277 121.511 121.223 0.019 0.000 2.083 132 L HA -0.212 4.129 4.340 0.002 0.000 0.209 132 L C 2.754 179.573 176.870 -0.084 0.000 1.083 132 L CA 1.518 56.362 54.840 0.006 0.000 0.752 132 L CB -0.896 41.218 42.059 0.092 0.000 0.899 132 L HN 0.492 nan 8.230 nan 0.000 0.433 133 Q N 0.422 120.144 119.800 -0.130 0.000 2.020 133 Q HA -0.239 4.102 4.340 0.002 0.000 0.202 133 Q C 2.360 178.253 176.000 -0.179 0.000 0.982 133 Q CA 1.755 57.453 55.803 -0.175 0.000 0.838 133 Q CB -0.055 28.581 28.738 -0.171 0.000 0.899 133 Q HN 0.462 nan 8.270 nan 0.000 0.423 134 M N -0.283 119.155 119.600 -0.270 0.000 2.080 134 M HA -0.186 4.295 4.480 0.002 0.000 0.260 134 M C 2.506 178.782 176.300 -0.040 0.000 1.068 134 M CA 1.662 56.861 55.300 -0.168 0.000 1.109 134 M CB -0.309 32.174 32.600 -0.196 0.000 1.342 134 M HN 0.165 nan 8.290 nan 0.000 0.405 135 S N -0.368 115.307 115.700 -0.041 0.000 2.383 135 S HA -0.109 4.362 4.470 0.002 0.000 0.227 135 S C 1.969 176.604 174.600 0.060 0.000 1.026 135 S CA 1.644 59.854 58.200 0.016 0.000 0.981 135 S CB -0.111 63.070 63.200 -0.032 0.000 0.818 135 S HN 0.430 nan 8.310 nan 0.000 0.472 136 S N 1.357 117.059 115.700 0.005 0.000 2.382 136 S HA 0.014 4.485 4.470 0.002 0.000 0.228 136 S C 2.184 176.798 174.600 0.024 0.000 1.027 136 S CA 1.028 59.237 58.200 0.015 0.000 0.991 136 S CB -0.581 62.583 63.200 -0.060 0.000 0.823 136 S HN 0.685 nan 8.310 nan 0.000 0.469 137 A N 0.224 123.048 122.820 0.008 0.000 1.972 137 A HA -0.103 4.218 4.320 0.002 0.000 0.219 137 A C 1.893 179.510 177.584 0.056 0.000 1.169 137 A CA 1.328 53.372 52.037 0.011 0.000 0.635 137 A CB -0.834 18.165 19.000 -0.003 0.000 0.810 137 A HN 0.611 nan 8.150 nan 0.000 0.446 138 Y N 0.545 120.849 120.300 0.008 0.000 2.163 138 Y HA -0.194 4.357 4.550 0.002 0.000 0.288 138 Y C 2.367 178.311 175.900 0.074 0.000 1.136 138 Y CA 2.053 60.181 58.100 0.047 0.000 1.147 138 Y CB -0.140 38.364 38.460 0.073 0.000 0.987 138 Y HN 0.088 nan 8.280 nan 0.000 0.509 139 V N 1.233 121.192 119.914 0.076 0.000 2.332 139 V HA -0.358 3.763 4.120 0.002 0.000 0.248 139 V C 2.462 178.538 176.094 -0.030 0.000 1.055 139 V CA 2.156 64.492 62.300 0.060 0.000 1.038 139 V CB -0.992 30.965 31.823 0.223 0.000 0.651 139 V HN 0.511 nan 8.190 nan 0.000 0.450 140 Q N 1.300 121.081 119.800 -0.031 0.000 2.062 140 Q HA -0.319 4.022 4.340 0.002 0.000 0.209 140 Q C 2.342 178.295 176.000 -0.080 0.000 0.996 140 Q CA 2.900 58.666 55.803 -0.062 0.000 0.859 140 Q CB -0.380 28.325 28.738 -0.055 0.000 0.920 140 Q HN 0.907 nan 8.270 nan 0.000 0.415 141 Q N -1.742 117.990 119.800 -0.113 0.000 2.311 141 Q HA -0.060 4.281 4.340 0.002 0.000 0.203 141 Q C 1.559 177.500 176.000 -0.099 0.000 0.954 141 Q CA 0.861 56.618 55.803 -0.077 0.000 0.885 141 Q CB 0.021 28.727 28.738 -0.053 0.000 0.963 141 Q HN 0.304 nan 8.270 nan 0.000 0.471 142 M N 0.564 119.997 119.600 -0.278 0.000 2.516 142 M HA 0.315 4.797 4.480 0.002 0.000 0.259 142 M C 0.793 176.890 176.300 -0.340 0.000 1.146 142 M CA 0.031 55.138 55.300 -0.322 0.000 1.122 142 M CB -0.260 32.103 32.600 -0.395 0.000 1.341 142 M HN 0.187 nan 8.290 nan 0.000 0.478 143 A N 3.098 125.709 122.820 -0.348 0.000 2.498 143 A HA 0.241 4.562 4.320 0.002 0.000 0.239 143 A C -1.462 175.687 177.584 -0.726 0.000 1.068 143 A CA -0.642 50.974 52.037 -0.702 0.000 0.766 143 A CB -0.439 18.282 19.000 -0.466 0.000 1.003 143 A HN 0.205 nan 8.150 nan 0.000 0.497 144 P HA 0.259 nan 4.420 nan 0.000 0.257 144 P C -0.159 177.002 177.300 -0.233 0.000 1.325 144 P CA 0.935 63.650 63.100 -0.642 0.000 0.850 144 P CB 0.117 31.309 31.700 -0.847 0.000 1.324 145 A N -0.145 122.560 122.820 -0.192 0.000 2.520 145 A HA 0.478 4.799 4.320 0.002 0.000 0.298 145 A C 1.161 178.548 177.584 -0.329 0.000 1.051 145 A CA -0.206 51.759 52.037 -0.121 0.000 0.690 145 A CB 0.942 19.918 19.000 -0.040 0.000 1.281 145 A HN -0.041 nan 8.150 nan 0.000 0.402 146 S N 0.690 116.021 115.700 -0.616 0.000 2.402 146 S HA -0.176 4.295 4.470 0.002 0.000 0.229 146 S C 1.697 176.102 174.600 -0.324 0.000 1.021 146 S CA 2.130 59.915 58.200 -0.692 0.000 0.974 146 S CB -1.040 61.779 63.200 -0.636 0.000 0.800 146 S HN 1.347 nan 8.310 nan 0.000 0.484 147 T N 1.503 115.947 114.554 -0.183 0.000 2.833 147 T HA 0.052 4.404 4.350 0.002 0.000 0.269 147 T C 1.795 176.540 174.700 0.075 0.000 1.054 147 T CA 1.210 63.293 62.100 -0.028 0.000 1.135 147 T CB -0.822 68.096 68.868 0.083 0.000 0.869 147 T HN 0.467 nan 8.240 nan 0.000 0.466 148 I N 1.483 122.058 120.570 0.008 0.000 2.202 148 I HA -0.126 4.045 4.170 0.002 0.000 0.242 148 I C 2.912 178.826 176.117 -0.340 0.000 1.091 148 I CA 1.093 62.251 61.300 -0.237 0.000 1.368 148 I CB -0.511 37.240 38.000 -0.416 0.000 1.058 148 I HN 0.225 nan 8.210 nan 0.000 0.410 149 S N 0.747 116.304 115.700 -0.239 0.000 2.368 149 S HA -0.173 4.298 4.470 0.002 0.000 0.225 149 S C 1.693 176.163 174.600 -0.217 0.000 1.030 149 S CA 1.530 59.623 58.200 -0.179 0.000 0.999 149 S CB -0.656 62.523 63.200 -0.035 0.000 0.844 149 S HN 0.481 nan 8.310 nan 0.000 0.459 150 N N 0.515 119.084 118.700 -0.218 0.000 2.069 150 N HA -0.143 4.598 4.740 0.002 0.000 0.191 150 N C 1.806 177.154 175.510 -0.271 0.000 1.031 150 N CA 1.546 54.478 53.050 -0.195 0.000 0.852 150 N CB -0.356 38.045 38.487 -0.143 0.000 1.018 150 N HN 0.375 nan 8.380 nan 0.000 0.423 151 C N 0.544 119.584 119.300 -0.433 0.000 2.413 151 C HA -0.128 4.333 4.460 0.002 0.000 0.276 151 C C 3.042 177.656 174.990 -0.627 0.000 1.248 151 C CA 0.196 58.761 59.018 -0.756 0.000 1.742 151 C CB -1.159 25.518 27.740 -1.772 0.000 2.017 151 C HN 0.619 nan 8.230 nan 0.000 0.481 152 C N 0.583 119.579 119.300 -0.507 0.000 2.440 152 C HA -0.070 4.392 4.460 0.002 0.000 0.278 152 C C 2.476 177.372 174.990 -0.158 0.000 1.295 152 C CA 0.719 59.626 59.018 -0.186 0.000 1.738 152 C CB -1.373 26.312 27.740 -0.090 0.000 1.987 152 C HN 0.582 nan 8.230 nan 0.000 0.492 153 I N 0.924 121.383 120.570 -0.184 0.000 2.163 153 I HA -0.239 3.932 4.170 0.002 0.000 0.243 153 I C 2.423 178.412 176.117 -0.213 0.000 1.085 153 I CA 1.665 62.867 61.300 -0.162 0.000 1.347 153 I CB -0.448 37.465 38.000 -0.145 0.000 1.044 153 I HN 0.316 nan 8.210 nan 0.000 0.408 154 L N -0.049 121.012 121.223 -0.269 0.000 2.083 154 L HA -0.237 4.104 4.340 0.002 0.000 0.209 154 L C 2.649 179.423 176.870 -0.158 0.000 1.083 154 L CA 1.324 55.942 54.840 -0.370 0.000 0.752 154 L CB -0.652 41.217 42.059 -0.317 0.000 0.899 154 L HN 0.385 nan 8.230 nan 0.000 0.433 155 Q N -0.177 119.544 119.800 -0.133 0.000 2.119 155 Q HA -0.176 4.166 4.340 0.002 0.000 0.201 155 Q C 2.018 177.844 176.000 -0.290 0.000 0.972 155 Q CA 2.023 57.662 55.803 -0.274 0.000 0.847 155 Q CB 0.087 28.673 28.738 -0.252 0.000 0.903 155 Q HN 0.435 nan 8.270 nan 0.000 0.433 156 T N 0.427 114.865 114.554 -0.194 0.000 2.737 156 T HA -0.100 4.251 4.350 0.002 0.000 0.265 156 T C 1.799 176.404 174.700 -0.158 0.000 1.038 156 T CA 1.191 63.192 62.100 -0.165 0.000 1.144 156 T CB -0.392 68.408 68.868 -0.113 0.000 0.866 156 T HN 0.457 nan 8.240 nan 0.000 0.434 157 A N 2.216 124.952 122.820 -0.141 0.000 1.877 157 A HA -0.174 4.147 4.320 0.002 0.000 0.216 157 A C 2.105 179.646 177.584 -0.072 0.000 1.186 157 A CA 1.786 53.773 52.037 -0.083 0.000 0.620 157 A CB -0.732 18.210 19.000 -0.096 0.000 0.822 157 A HN 0.354 nan 8.150 nan 0.000 0.443 158 D N 0.103 120.456 120.400 -0.079 0.000 2.149 158 D HA -0.094 4.548 4.640 0.002 0.000 0.198 158 D C 2.262 178.140 176.300 -0.703 0.000 0.990 158 D CA 1.597 55.460 54.000 -0.228 0.000 0.839 158 D CB -0.377 40.398 40.800 -0.042 0.000 0.948 158 D HN 0.422 nan 8.370 nan 0.000 0.460 159 S N 0.589 115.914 115.700 -0.624 0.000 2.383 159 S HA -0.118 4.353 4.470 0.002 0.000 0.227 159 S C 1.857 176.307 174.600 -0.250 0.000 1.026 159 S CA 0.277 58.116 58.200 -0.602 0.000 0.981 159 S CB -0.204 62.788 63.200 -0.347 0.000 0.818 159 S HN 0.158 nan 8.310 nan 0.000 0.472 160 L N 2.535 123.669 121.223 -0.148 0.000 2.083 160 L HA 0.008 4.349 4.340 0.002 0.000 0.209 160 L C 2.322 179.163 176.870 -0.048 0.000 1.083 160 L CA 1.641 56.460 54.840 -0.035 0.000 0.752 160 L CB -0.715 41.335 42.059 -0.015 0.000 0.899 160 L HN 0.187 nan 8.230 nan 0.000 0.433 161 R N -1.371 119.056 120.500 -0.120 0.000 2.083 161 R HA -0.230 4.111 4.340 0.002 0.000 0.237 161 R C 2.098 178.264 176.300 -0.222 0.000 1.137 161 R CA 2.208 58.203 56.100 -0.175 0.000 0.951 161 R CB -0.514 29.713 30.300 -0.121 0.000 0.851 161 R HN 0.454 nan 8.270 nan 0.000 0.434 162 W N 0.824 121.967 121.300 -0.262 0.000 2.381 162 W HA -0.107 4.554 4.660 0.002 0.000 0.301 162 W C 2.009 178.555 176.519 0.044 0.000 1.205 162 W CA 0.074 57.286 57.345 -0.221 0.000 1.285 162 W CB -1.271 27.822 29.460 -0.612 0.000 1.133 162 W HN 0.212 nan 8.180 nan 0.000 0.521 163 L N 0.906 122.331 121.223 0.337 0.000 2.043 163 L HA -0.192 4.149 4.340 0.002 0.000 0.212 163 L C 2.002 178.999 176.870 0.211 0.000 1.075 163 L CA 2.648 57.685 54.840 0.328 0.000 0.752 163 L CB -1.423 40.753 42.059 0.195 0.000 0.891 163 L HN -0.137 nan 8.230 nan 0.000 0.432 164 T N -1.100 113.532 114.554 0.131 0.000 2.777 164 T HA -0.130 4.221 4.350 0.002 0.000 0.266 164 T C 1.725 176.595 174.700 0.282 0.000 1.040 164 T CA 1.271 63.453 62.100 0.137 0.000 1.141 164 T CB -0.466 68.439 68.868 0.061 0.000 0.868 164 T HN 0.460 nan 8.240 nan 0.000 0.444 165 H N 1.564 120.824 119.070 0.316 0.000 2.289 165 H HA -0.094 4.463 4.556 0.002 0.000 0.294 165 H C 2.606 178.169 175.328 0.392 0.000 1.095 165 H CA 1.931 58.224 56.048 0.408 0.000 1.256 165 H CB -1.110 28.898 29.762 0.410 0.000 1.359 165 H HN 0.325 nan 8.280 nan 0.000 0.487 166 T N 0.964 115.804 114.554 0.475 0.000 2.746 166 T HA -0.075 4.276 4.350 0.002 0.000 0.267 166 T C 2.336 177.155 174.700 0.198 0.000 1.039 166 T CA 1.398 63.667 62.100 0.281 0.000 1.142 166 T CB -0.518 68.421 68.868 0.118 0.000 0.866 166 T HN 0.490 nan 8.240 nan 0.000 0.444 167 A N 0.692 123.614 122.820 0.170 0.000 1.883 167 A HA -0.139 4.182 4.320 0.002 0.000 0.217 167 A C 2.105 179.795 177.584 0.178 0.000 1.186 167 A CA 1.757 53.866 52.037 0.120 0.000 0.624 167 A CB -1.188 17.858 19.000 0.077 0.000 0.822 167 A HN 0.589 nan 8.150 nan 0.000 0.444 168 Y N 0.230 120.607 120.300 0.129 0.000 2.128 168 Y HA -0.234 4.317 4.550 0.002 0.000 0.284 168 Y C 2.577 178.492 175.900 0.026 0.000 1.154 168 Y CA 2.199 60.357 58.100 0.096 0.000 1.149 168 Y CB -0.053 38.477 38.460 0.117 0.000 0.976 168 Y HN 0.146 nan 8.280 nan 0.000 0.505 169 R N -0.481 120.129 120.500 0.185 0.000 2.115 169 R HA -0.079 4.262 4.340 0.002 0.000 0.226 169 R C 2.145 178.510 176.300 0.108 0.000 1.100 169 R CA 1.515 57.658 56.100 0.071 0.000 0.980 169 R CB -1.203 29.194 30.300 0.162 0.000 0.875 169 R HN 0.364 nan 8.270 nan 0.000 0.445 170 T N 0.110 114.774 114.554 0.184 0.000 2.652 170 T HA -0.201 4.151 4.350 0.002 0.000 0.267 170 T C 1.700 176.426 174.700 0.044 0.000 1.039 170 T CA 2.019 64.201 62.100 0.136 0.000 1.153 170 T CB -0.449 68.485 68.868 0.110 0.000 0.863 170 T HN 0.445 nan 8.240 nan 0.000 0.428 171 H N 1.089 120.127 119.070 -0.054 0.000 2.321 171 H HA -0.034 4.523 4.556 0.002 0.000 0.300 171 H C 2.350 177.596 175.328 -0.136 0.000 1.087 171 H CA 2.234 58.219 56.048 -0.104 0.000 1.319 171 H CB -0.243 29.421 29.762 -0.162 0.000 1.379 171 H HN 0.501 nan 8.280 nan 0.000 0.501 172 E N -0.467 119.516 120.200 -0.361 0.000 2.051 172 E HA -0.175 4.176 4.350 0.002 0.000 0.192 172 E C 2.235 178.705 176.600 -0.217 0.000 0.991 172 E CA 1.112 57.292 56.400 -0.365 0.000 0.799 172 E CB -0.237 29.284 29.700 -0.298 0.000 0.748 172 E HN 0.424 nan 8.360 nan 0.000 0.449 173 L N 1.191 122.360 121.223 -0.090 0.000 2.081 173 L HA -0.210 4.131 4.340 0.002 0.000 0.212 173 L C 2.476 179.359 176.870 0.022 0.000 1.080 173 L CA 2.331 57.192 54.840 0.034 0.000 0.754 173 L CB -0.687 41.426 42.059 0.089 0.000 0.893 173 L HN 0.291 nan 8.230 nan 0.000 0.433 174 S N -1.614 114.043 115.700 -0.071 0.000 2.469 174 S HA -0.151 4.320 4.470 0.002 0.000 0.238 174 S C 1.942 176.465 174.600 -0.129 0.000 0.998 174 S CA 1.140 59.301 58.200 -0.065 0.000 0.957 174 S CB -0.743 62.409 63.200 -0.080 0.000 0.764 174 S HN 0.520 nan 8.310 nan 0.000 0.514 175 L N 0.756 121.847 121.223 -0.220 0.000 2.156 175 L HA -0.018 4.323 4.340 0.002 0.000 0.208 175 L C 2.782 179.539 176.870 -0.189 0.000 1.095 175 L CA 1.400 56.116 54.840 -0.207 0.000 0.770 175 L CB -0.961 40.958 42.059 -0.234 0.000 0.914 175 L HN 0.366 nan 8.230 nan 0.000 0.439 176 T N -1.892 112.517 114.554 -0.242 0.000 2.937 176 T HA -0.060 4.291 4.350 0.002 0.000 0.260 176 T C 0.040 174.318 174.700 -0.704 0.000 1.051 176 T CA 0.906 62.722 62.100 -0.474 0.000 1.141 176 T CB -0.082 68.439 68.868 -0.578 0.000 0.879 176 T HN 0.129 nan 8.240 nan 0.000 0.459 177 Y N 1.524 121.786 120.300 -0.063 0.000 2.863 177 Y HA 0.310 4.861 4.550 0.002 0.000 0.348 177 Y C -2.002 173.865 175.900 -0.056 0.000 1.028 177 Y CA -2.448 55.612 58.100 -0.067 0.000 1.213 177 Y CB 1.360 39.761 38.460 -0.098 0.000 1.120 177 Y HN 0.068 nan 8.280 nan 0.000 0.598 178 P HA 0.034 nan 4.420 nan 0.000 0.249 178 P C -0.166 177.163 177.300 0.048 0.000 1.229 178 P CA 0.724 63.837 63.100 0.023 0.000 0.788 178 P CB 0.560 32.255 31.700 -0.009 0.000 1.072 179 D N -0.195 120.253 120.400 0.079 0.000 2.670 179 D HA 0.260 4.901 4.640 0.002 0.000 0.255 179 D C 0.864 177.237 176.300 0.122 0.000 1.286 179 D CA -0.140 53.910 54.000 0.084 0.000 0.830 179 D CB 0.737 41.589 40.800 0.087 0.000 1.065 179 D HN 0.100 nan 8.370 nan 0.000 0.486 180 A N -0.204 122.681 122.820 0.108 0.000 2.470 180 A HA 0.514 4.835 4.320 0.002 0.000 0.251 180 A C 1.628 179.283 177.584 0.118 0.000 1.245 180 A CA 0.377 52.500 52.037 0.143 0.000 0.932 180 A CB 0.261 19.258 19.000 -0.004 0.000 1.037 180 A HN 0.199 nan 8.150 nan 0.000 0.522 181 G N -0.380 108.467 108.800 0.078 0.000 2.155 181 G HA2 -0.237 3.724 3.960 0.002 0.000 0.257 181 G HA3 -0.237 3.724 3.960 0.002 0.000 0.257 181 G C 0.154 175.121 174.900 0.112 0.000 0.983 181 G CA 0.333 45.482 45.100 0.082 0.000 0.676 181 G HN 0.490 nan 8.290 nan 0.000 0.528 182 L N 0.160 121.436 121.223 0.089 0.000 2.534 182 L HA 0.401 4.742 4.340 0.002 0.000 0.271 182 L C 1.839 178.754 176.870 0.075 0.000 1.178 182 L CA 1.347 56.235 54.840 0.081 0.000 0.907 182 L CB 0.403 42.500 42.059 0.063 0.000 1.164 182 L HN 1.004 nan 8.230 nan 0.000 0.482 183 G N 2.197 111.044 108.800 0.078 0.000 2.179 183 G HA2 -0.284 3.678 3.960 0.002 0.000 0.260 183 G HA3 -0.284 3.678 3.960 0.002 0.000 0.260 183 G C 0.744 175.688 174.900 0.074 0.000 0.977 183 G CA 0.583 45.725 45.100 0.070 0.000 0.641 183 G HN 0.718 nan 8.290 nan 0.000 0.533 184 E N -1.630 118.626 120.200 0.094 0.000 2.330 184 E HA 0.181 4.532 4.350 0.002 0.000 0.200 184 E C 1.565 178.263 176.600 0.162 0.000 0.922 184 E CA 0.128 56.591 56.400 0.105 0.000 0.935 184 E CB 0.224 29.977 29.700 0.088 0.000 0.917 184 E HN 0.597 nan 8.360 nan 0.000 0.491 185 H N -0.024 119.070 119.070 0.040 0.000 2.755 185 H HA 0.149 4.706 4.556 0.002 0.000 0.273 185 H C 0.835 176.179 175.328 0.026 0.000 1.055 185 H CA 0.088 56.156 56.048 0.034 0.000 1.191 185 H CB 0.865 30.651 29.762 0.040 0.000 1.536 185 H HN 0.000 nan 8.280 nan 0.000 0.529 186 E N 0.874 121.089 120.200 0.026 0.000 2.110 186 E HA -0.150 4.201 4.350 0.002 0.000 0.193 186 E C 2.254 178.764 176.600 -0.151 0.000 0.988 186 E CA 0.801 57.180 56.400 -0.035 0.000 0.804 186 E CB 0.023 29.773 29.700 0.084 0.000 0.745 186 E HN 0.331 nan 8.360 nan 0.000 0.458 187 R N 0.888 121.321 120.500 -0.111 0.000 2.081 187 R HA -0.156 4.185 4.340 0.002 0.000 0.235 187 R C 1.902 178.036 176.300 -0.277 0.000 1.131 187 R CA 1.330 57.219 56.100 -0.351 0.000 0.960 187 R CB 0.002 30.230 30.300 -0.121 0.000 0.856 187 R HN 0.125 nan 8.270 nan 0.000 0.436 188 E N 0.747 120.805 120.200 -0.236 0.000 2.058 188 E HA -0.221 4.130 4.350 0.002 0.000 0.194 188 E C 2.144 178.576 176.600 -0.281 0.000 0.997 188 E CA 1.501 57.749 56.400 -0.253 0.000 0.801 188 E CB -0.193 29.314 29.700 -0.322 0.000 0.746 188 E HN 0.409 nan 8.360 nan 0.000 0.450 189 L N 0.166 121.157 121.223 -0.388 0.000 2.012 189 L HA -0.191 4.150 4.340 0.002 0.000 0.210 189 L C 2.590 179.414 176.870 -0.077 0.000 1.073 189 L CA 1.387 56.120 54.840 -0.179 0.000 0.748 189 L CB -0.625 41.357 42.059 -0.130 0.000 0.891 189 L HN 0.376 nan 8.230 nan 0.000 0.431 190 W N 1.527 122.527 121.300 -0.499 0.000 2.321 190 W HA -0.237 4.424 4.660 0.002 0.000 0.306 190 W C 2.078 178.455 176.519 -0.237 0.000 1.217 190 W CA 1.941 58.994 57.345 -0.487 0.000 1.257 190 W CB 0.051 29.012 29.460 -0.831 0.000 1.145 190 W HN 0.269 nan 8.180 nan 0.000 0.509 191 E N -0.537 119.527 120.200 -0.228 0.000 2.122 191 E HA -0.145 4.206 4.350 0.002 0.000 0.190 191 E C 2.037 178.534 176.600 -0.172 0.000 0.977 191 E CA 0.810 57.060 56.400 -0.249 0.000 0.820 191 E CB 0.088 29.697 29.700 -0.152 0.000 0.770 191 E HN 0.006 nan 8.360 nan 0.000 0.462 192 K N 0.295 120.632 120.400 -0.106 0.000 2.474 192 K HA 0.111 4.432 4.320 0.002 0.000 0.202 192 K C 0.244 176.839 176.600 -0.008 0.000 1.248 192 K CA 0.066 56.320 56.287 -0.056 0.000 0.946 192 K CB 0.572 33.049 32.500 -0.038 0.000 1.102 192 K HN -0.082 nan 8.250 nan 0.000 0.541 193 E N 2.762 122.992 120.200 0.049 0.000 2.366 193 E HA 0.036 4.387 4.350 0.002 0.000 0.266 193 E C -1.991 174.652 176.600 0.071 0.000 1.015 193 E CA -1.687 54.777 56.400 0.106 0.000 0.906 193 E CB 1.268 31.121 29.700 0.256 0.000 0.979 193 E HN -0.156 nan 8.360 nan 0.000 0.443 194 P HA -0.131 nan 4.420 nan 0.000 0.216 194 P C 0.992 178.260 177.300 -0.053 0.000 1.150 194 P CA 1.760 64.845 63.100 -0.024 0.000 0.843 194 P CB 0.166 31.846 31.700 -0.033 0.000 0.787 195 G N -2.146 106.590 108.800 -0.106 0.000 2.470 195 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 195 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 195 G C 0.953 175.680 174.900 -0.288 0.000 1.121 195 G CA 0.231 45.189 45.100 -0.237 0.000 0.766 195 G HN 0.313 nan 8.290 nan 0.000 0.553 196 W N -0.179 121.136 121.300 0.025 0.000 2.942 196 W HA 0.220 4.881 4.660 0.002 0.000 0.263 196 W C 2.459 178.861 176.519 -0.196 0.000 1.296 196 W CA -0.235 57.115 57.345 0.008 0.000 1.504 196 W CB 0.443 29.933 29.460 0.050 0.000 1.096 196 W HN 0.058 nan 8.180 nan 0.000 0.639 197 Q N -0.112 119.684 119.800 -0.008 0.000 2.167 197 Q HA -0.021 4.320 4.340 0.002 0.000 0.202 197 Q C 2.347 178.287 176.000 -0.100 0.000 0.970 197 Q CA 1.623 57.357 55.803 -0.115 0.000 0.855 197 Q CB -1.219 27.467 28.738 -0.087 0.000 0.911 197 Q HN 0.391 nan 8.270 nan 0.000 0.438 198 G N 0.525 109.297 108.800 -0.047 0.000 2.404 198 G HA2 -0.181 3.780 3.960 0.002 0.000 0.215 198 G HA3 -0.181 3.780 3.960 0.002 0.000 0.215 198 G C 1.539 176.441 174.900 0.003 0.000 1.174 198 G CA 0.448 45.535 45.100 -0.022 0.000 0.780 198 G HN 0.286 nan 8.290 nan 0.000 0.537 199 L N -0.174 121.074 121.223 0.041 0.000 2.012 199 L HA -0.054 4.287 4.340 0.002 0.000 0.210 199 L C 2.925 179.829 176.870 0.056 0.000 1.073 199 L CA 1.579 56.493 54.840 0.123 0.000 0.748 199 L CB -0.309 41.937 42.059 0.312 0.000 0.891 199 L HN 0.190 nan 8.230 nan 0.000 0.431 200 R N 0.088 120.443 120.500 -0.242 0.000 2.090 200 R HA -0.194 4.148 4.340 0.002 0.000 0.228 200 R C 2.258 178.454 176.300 -0.172 0.000 1.110 200 R CA 1.519 57.321 56.100 -0.497 0.000 0.973 200 R CB -0.112 29.498 30.300 -1.149 0.000 0.869 200 R HN 0.382 nan 8.270 nan 0.000 0.440 201 E N 0.359 120.479 120.200 -0.132 0.000 2.051 201 E HA -0.222 4.129 4.350 0.002 0.000 0.192 201 E C 1.975 178.585 176.600 0.017 0.000 0.991 201 E CA 1.190 57.553 56.400 -0.061 0.000 0.799 201 E CB -0.109 29.555 29.700 -0.060 0.000 0.748 201 E HN 0.292 nan 8.360 nan 0.000 0.449 202 L N 0.697 121.952 121.223 0.053 0.000 2.013 202 L HA -0.230 4.111 4.340 0.002 0.000 0.212 202 L C 2.233 179.193 176.870 0.149 0.000 1.073 202 L CA 1.890 56.811 54.840 0.135 0.000 0.753 202 L CB -0.414 41.724 42.059 0.132 0.000 0.890 202 L HN 0.244 nan 8.230 nan 0.000 0.432 203 M N -0.894 118.786 119.600 0.133 0.000 2.193 203 M HA -0.107 4.374 4.480 0.002 0.000 0.265 203 M C 2.219 178.574 176.300 0.092 0.000 1.071 203 M CA 1.336 56.715 55.300 0.132 0.000 1.140 203 M CB -1.191 31.558 32.600 0.247 0.000 1.369 203 M HN 0.345 nan 8.290 nan 0.000 0.423 204 E N 0.268 120.521 120.200 0.089 0.000 2.085 204 E HA -0.212 4.139 4.350 0.002 0.000 0.194 204 E C 2.082 178.695 176.600 0.022 0.000 0.994 204 E CA 1.289 57.720 56.400 0.051 0.000 0.801 204 E CB -0.015 29.702 29.700 0.028 0.000 0.743 204 E HN 0.481 nan 8.360 nan 0.000 0.453 205 K N 0.404 120.843 120.400 0.064 0.000 2.025 205 K HA -0.144 4.177 4.320 0.002 0.000 0.207 205 K C 2.336 179.043 176.600 0.178 0.000 1.049 205 K CA 0.851 57.205 56.287 0.112 0.000 0.933 205 K CB -0.079 32.503 32.500 0.137 0.000 0.714 205 K HN 0.015 nan 8.250 nan 0.000 0.438 206 Q N 1.242 121.128 119.800 0.144 0.000 2.096 206 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 206 Q C 1.882 177.722 176.000 -0.268 0.000 0.982 206 Q CA 1.492 57.148 55.803 -0.245 0.000 0.850 206 Q CB -0.123 28.405 28.738 -0.350 0.000 0.901 206 Q HN 0.347 nan 8.270 nan 0.000 0.422 207 L N 0.486 121.604 121.223 -0.174 0.000 2.551 207 L HA -0.075 4.266 4.340 0.002 0.000 0.228 207 L C 1.535 178.156 176.870 -0.414 0.000 1.153 207 L CA 1.320 56.031 54.840 -0.215 0.000 0.851 207 L CB -0.086 41.921 42.059 -0.085 0.000 0.959 207 L HN 0.235 nan 8.230 nan 0.000 0.451 208 T N -4.260 109.978 114.554 -0.526 0.000 3.182 208 T HA 0.401 4.752 4.350 0.002 0.000 0.277 208 T C 0.547 174.543 174.700 -1.174 0.000 1.013 208 T CA -0.104 61.368 62.100 -1.046 0.000 0.900 208 T CB 0.359 68.939 68.868 -0.480 0.000 1.098 208 T HN 0.102 nan 8.240 nan 0.000 0.543 209 A N 1.026 123.403 122.820 -0.738 0.000 2.527 209 A HA 0.660 4.981 4.320 0.002 0.000 0.313 209 A C 0.357 177.604 177.584 -0.562 0.000 1.410 209 A CA -0.639 51.096 52.037 -0.502 0.000 1.060 209 A CB -0.773 18.054 19.000 -0.290 0.000 1.137 209 A HN 0.561 nan 8.150 nan 0.000 0.542 210 F N 0.687 120.424 119.950 -0.356 0.000 2.698 210 F HA 0.028 4.556 4.527 0.002 0.000 0.295 210 F C 1.345 176.985 175.800 -0.267 0.000 1.124 210 F CA -0.320 57.361 58.000 -0.532 0.000 1.426 210 F CB 0.389 38.632 39.000 -1.262 0.000 1.120 210 F HN 0.534 nan 8.300 nan 0.000 0.583 211 D N 1.786 122.210 120.400 0.039 0.000 2.487 211 D HA -0.159 4.482 4.640 0.002 0.000 0.243 211 D C 1.082 177.390 176.300 0.013 0.000 1.154 211 D CA 0.114 54.195 54.000 0.134 0.000 0.876 211 D CB 0.607 41.435 40.800 0.048 0.000 1.161 211 D HN 0.462 nan 8.370 nan 0.000 0.478 212 W N 4.554 125.869 121.300 0.023 0.000 2.363 212 W HA -0.067 4.595 4.660 0.003 0.000 0.296 212 W C 1.178 177.657 176.519 -0.067 0.000 1.212 212 W CA 0.924 58.236 57.345 -0.055 0.000 1.260 212 W CB -1.071 28.301 29.460 -0.147 0.000 1.131 212 W HN 0.449 nan 8.180 nan 0.000 0.530 213 G N 1.092 109.024 108.800 -1.447 0.000 2.402 213 G HA2 -0.329 3.632 3.960 0.002 0.000 0.216 213 G HA3 -0.329 3.632 3.960 0.002 0.000 0.216 213 G C 1.574 175.861 174.900 -1.022 0.000 1.162 213 G CA 1.174 45.466 45.100 -1.348 0.000 0.777 213 G HN 0.483 nan 8.290 nan 0.000 0.539 214 E N 0.353 119.705 120.200 -1.413 0.000 2.107 214 E HA 0.027 4.378 4.350 0.002 0.000 0.191 214 E C 2.789 178.881 176.600 -0.847 0.000 0.982 214 E CA 0.778 56.191 56.400 -1.645 0.000 0.809 214 E CB -0.176 28.598 29.700 -1.543 0.000 0.756 214 E HN 0.317 nan 8.360 nan 0.000 0.459 215 A N 0.999 123.509 122.820 -0.517 0.000 1.865 215 A HA -0.215 4.106 4.320 0.002 0.000 0.217 215 A C 2.013 179.445 177.584 -0.254 0.000 1.191 215 A CA 1.588 53.447 52.037 -0.296 0.000 0.623 215 A CB -1.004 18.026 19.000 0.051 0.000 0.826 215 A HN 0.538 nan 8.150 nan 0.000 0.444 216 F N 0.857 120.628 119.950 -0.299 0.000 2.102 216 F HA -0.150 4.378 4.527 0.002 0.000 0.298 216 F C 2.166 177.817 175.800 -0.248 0.000 1.105 216 F CA 2.047 59.931 58.000 -0.193 0.000 1.239 216 F CB -0.623 38.295 39.000 -0.136 0.000 0.991 216 F HN 0.018 nan 8.300 nan 0.000 0.474 217 V N 0.831 120.338 119.914 -0.677 0.000 2.295 217 V HA -0.309 3.812 4.120 0.002 0.000 0.246 217 V C 2.749 178.509 176.094 -0.557 0.000 1.049 217 V CA 2.222 64.138 62.300 -0.641 0.000 1.024 217 V CB -1.246 30.488 31.823 -0.149 0.000 0.648 217 V HN 0.614 nan 8.190 nan 0.000 0.447 218 S N 0.226 115.532 115.700 -0.656 0.000 2.382 218 S HA -0.181 4.290 4.470 0.002 0.000 0.228 218 S C 1.927 176.185 174.600 -0.570 0.000 1.027 218 S CA 1.714 59.424 58.200 -0.818 0.000 0.991 218 S CB -0.550 61.624 63.200 -1.710 0.000 0.823 218 S HN 0.408 nan 8.310 nan 0.000 0.469 219 L N 1.916 122.843 121.223 -0.493 0.000 2.023 219 L HA 0.207 4.548 4.340 0.002 0.000 0.205 219 L C 1.720 178.429 176.870 -0.268 0.000 1.073 219 L CA 1.908 56.565 54.840 -0.306 0.000 0.745 219 L CB -0.848 41.094 42.059 -0.195 0.000 0.900 219 L HN 0.162 nan 8.230 nan 0.000 0.435 220 N N -1.458 116.993 118.700 -0.415 0.000 2.409 220 N HA 0.126 4.867 4.740 0.002 0.000 0.174 220 N C 1.490 176.764 175.510 -0.393 0.000 1.037 220 N CA 0.816 53.623 53.050 -0.405 0.000 0.898 220 N CB 0.124 38.275 38.487 -0.559 0.000 1.010 220 N HN 0.291 nan 8.380 nan 0.000 0.445 221 L N -0.928 120.013 121.223 -0.470 0.000 2.513 221 L HA 0.232 4.573 4.340 0.002 0.000 0.222 221 L C 1.038 177.817 176.870 -0.151 0.000 1.096 221 L CA 0.232 54.902 54.840 -0.284 0.000 0.857 221 L CB 0.334 42.222 42.059 -0.284 0.000 1.026 221 L HN -0.021 nan 8.230 nan 0.000 0.469 222 V N -2.015 117.807 119.914 -0.155 0.000 2.950 222 V HA 0.031 4.152 4.120 0.002 0.000 0.231 222 V C 2.071 178.143 176.094 -0.035 0.000 1.205 222 V CA 0.365 62.630 62.300 -0.059 0.000 1.239 222 V CB 0.743 32.558 31.823 -0.013 0.000 1.050 222 V HN -0.028 nan 8.190 nan 0.000 0.498 223 V N 0.592 120.463 119.914 -0.073 0.000 2.237 223 V HA -0.251 3.870 4.120 0.002 0.000 0.245 223 V C 2.411 178.519 176.094 0.024 0.000 1.046 223 V CA 2.330 64.617 62.300 -0.021 0.000 1.007 223 V CB -0.712 31.081 31.823 -0.050 0.000 0.638 223 V HN 0.482 nan 8.190 nan 0.000 0.445 224 K N -0.269 120.145 120.400 0.023 0.000 2.097 224 K HA -0.092 4.229 4.320 0.002 0.000 0.205 224 K C -0.174 176.501 176.600 0.125 0.000 1.050 224 K CA 1.491 57.850 56.287 0.120 0.000 0.938 224 K CB -1.140 31.448 32.500 0.146 0.000 0.718 224 K HN 0.443 nan 8.250 nan 0.000 0.442 225 P HA -0.173 nan 4.420 nan 0.000 0.217 225 P C 1.329 178.670 177.300 0.069 0.000 1.150 225 P CA 1.021 64.162 63.100 0.069 0.000 0.832 225 P CB 0.032 31.750 31.700 0.029 0.000 0.787 226 M N -0.821 118.809 119.600 0.049 0.000 2.117 226 M HA -0.137 4.344 4.480 0.002 0.000 0.262 226 M C 1.880 178.193 176.300 0.022 0.000 1.065 226 M CA 1.895 57.218 55.300 0.038 0.000 1.114 226 M CB -0.990 31.629 32.600 0.032 0.000 1.361 226 M HN -0.101 nan 8.290 nan 0.000 0.408 227 I N -0.407 120.177 120.570 0.023 0.000 2.226 227 I HA -0.280 3.892 4.170 0.002 0.000 0.245 227 I C 2.330 178.428 176.117 -0.032 0.000 1.100 227 I CA 0.852 62.113 61.300 -0.065 0.000 1.374 227 I CB -0.426 37.557 38.000 -0.028 0.000 1.057 227 I HN 0.065 nan 8.210 nan 0.000 0.413 228 V N 1.563 121.577 119.914 0.166 0.000 2.255 228 V HA -0.310 3.811 4.120 0.002 0.000 0.247 228 V C 2.487 178.695 176.094 0.190 0.000 1.051 228 V CA 2.509 64.996 62.300 0.311 0.000 1.018 228 V CB -0.848 31.129 31.823 0.255 0.000 0.641 228 V HN 0.635 nan 8.190 nan 0.000 0.445 229 E N -0.677 119.591 120.200 0.114 0.000 2.230 229 E HA -0.085 4.266 4.350 0.002 0.000 0.192 229 E C 1.875 178.523 176.600 0.079 0.000 0.987 229 E CA 1.343 57.798 56.400 0.091 0.000 0.841 229 E CB -0.048 29.693 29.700 0.068 0.000 0.783 229 E HN 0.498 nan 8.360 nan 0.000 0.481 230 S N -0.366 115.365 115.700 0.052 0.000 2.512 230 S HA 0.318 4.789 4.470 0.002 0.000 0.216 230 S C 1.475 176.096 174.600 0.035 0.000 1.006 230 S CA -0.262 57.969 58.200 0.051 0.000 0.915 230 S CB 0.365 63.585 63.200 0.033 0.000 0.824 230 S HN 0.252 nan 8.310 nan 0.000 0.497 231 I N -0.949 119.585 120.570 -0.061 0.000 3.650 231 I HA 0.178 4.349 4.170 0.002 0.000 0.261 231 I C 1.258 177.392 176.117 0.027 0.000 1.154 231 I CA 0.302 61.494 61.300 -0.181 0.000 1.418 231 I CB -0.212 37.467 38.000 -0.534 0.000 1.539 231 I HN 0.153 nan 8.210 nan 0.000 0.449 232 F N 2.056 122.051 119.950 0.075 0.000 2.046 232 F HA -0.211 4.317 4.527 0.002 0.000 0.297 232 F C 2.536 178.392 175.800 0.093 0.000 1.123 232 F CA 1.563 59.610 58.000 0.079 0.000 1.199 232 F CB -0.223 38.779 39.000 0.003 0.000 0.972 232 F HN -0.118 nan 8.300 nan 0.000 0.474 233 K N -0.536 120.031 120.400 0.278 0.000 2.097 233 K HA -0.120 4.201 4.320 0.002 0.000 0.205 233 K C -0.841 175.860 176.600 0.168 0.000 1.050 233 K CA 1.338 57.732 56.287 0.178 0.000 0.938 233 K CB -1.201 31.372 32.500 0.123 0.000 0.718 233 K HN 0.188 nan 8.250 nan 0.000 0.442 234 P HA -0.076 nan 4.420 nan 0.000 0.222 234 P C 1.040 178.482 177.300 0.236 0.000 1.153 234 P CA 0.866 64.076 63.100 0.183 0.000 0.798 234 P CB 0.185 31.997 31.700 0.187 0.000 0.796 235 L N -0.747 120.653 121.223 0.295 0.000 2.046 235 L HA -0.219 4.122 4.340 0.002 0.000 0.208 235 L C 2.520 179.577 176.870 0.312 0.000 1.077 235 L CA 1.588 56.641 54.840 0.355 0.000 0.747 235 L CB -0.727 41.583 42.059 0.417 0.000 0.896 235 L HN 0.021 nan 8.230 nan 0.000 0.432 236 Q N -0.791 119.158 119.800 0.247 0.000 2.096 236 Q HA -0.314 4.027 4.340 0.002 0.000 0.204 236 Q C 2.149 178.255 176.000 0.176 0.000 0.982 236 Q CA 1.892 57.805 55.803 0.184 0.000 0.850 236 Q CB -0.153 28.661 28.738 0.127 0.000 0.901 236 Q HN 0.383 nan 8.270 nan 0.000 0.422 237 Q N 0.548 120.443 119.800 0.158 0.000 2.050 237 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 237 Q C 2.029 178.152 176.000 0.205 0.000 0.980 237 Q CA 1.504 57.398 55.803 0.150 0.000 0.840 237 Q CB 0.004 28.802 28.738 0.099 0.000 0.898 237 Q HN 0.261 nan 8.270 nan 0.000 0.424 238 Q N -0.376 119.551 119.800 0.211 0.000 2.124 238 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 238 Q C 2.019 177.990 176.000 -0.049 0.000 0.977 238 Q CA 1.543 57.470 55.803 0.207 0.000 0.850 238 Q CB -0.487 28.488 28.738 0.396 0.000 0.901 238 Q HN 0.526 nan 8.270 nan 0.000 0.429 239 A N -0.061 122.745 122.820 -0.023 0.000 1.902 239 A HA -0.185 4.136 4.320 0.002 0.000 0.217 239 A C 1.859 179.290 177.584 -0.255 0.000 1.181 239 A CA 1.215 53.035 52.037 -0.361 0.000 0.623 239 A CB -1.089 17.904 19.000 -0.011 0.000 0.818 239 A HN 0.538 nan 8.150 nan 0.000 0.443 240 W N 1.205 122.404 121.300 -0.167 0.000 2.318 240 W HA -0.213 4.448 4.660 0.002 0.000 0.313 240 W C 1.873 178.299 176.519 -0.155 0.000 1.221 240 W CA 2.108 59.382 57.345 -0.119 0.000 1.266 240 W CB -0.076 29.354 29.460 -0.050 0.000 1.150 240 W HN 0.491 nan 8.180 nan 0.000 0.496 241 E N -0.890 119.319 120.200 0.015 0.000 2.418 241 E HA -0.128 4.223 4.350 0.002 0.000 0.197 241 E C 0.678 177.094 176.600 -0.308 0.000 1.026 241 E CA 0.812 57.127 56.400 -0.141 0.000 0.862 241 E CB -0.313 29.423 29.700 0.060 0.000 0.799 241 E HN 0.417 nan 8.360 nan 0.000 0.518 242 N N 0.682 119.095 118.700 -0.479 0.000 2.275 242 N HA 0.043 4.785 4.740 0.002 0.000 0.236 242 N C -0.481 174.683 175.510 -0.577 0.000 1.154 242 N CA -0.129 52.581 53.050 -0.568 0.000 0.866 242 N CB 0.580 38.513 38.487 -0.924 0.000 1.093 242 N HN -0.031 nan 8.380 nan 0.000 0.515 243 N N 1.108 119.521 118.700 -0.478 0.000 2.747 243 N HA -0.223 4.518 4.740 0.002 0.000 0.249 243 N C -1.471 173.863 175.510 -0.294 0.000 1.107 243 N CA 0.501 53.340 53.050 -0.352 0.000 0.707 243 N CB -0.917 37.403 38.487 -0.280 0.000 1.054 243 N HN 0.293 nan 8.380 nan 0.000 0.555 244 D N -0.437 119.760 120.400 -0.340 0.000 2.456 244 D HA 0.275 4.916 4.640 0.002 0.000 0.219 244 D C 1.291 177.675 176.300 0.139 0.000 1.126 244 D CA 0.367 54.343 54.000 -0.040 0.000 0.890 244 D CB 0.346 41.026 40.800 -0.200 0.000 1.025 244 D HN 0.376 nan 8.370 nan 0.000 0.511 245 T N 0.767 115.553 114.554 0.387 0.000 3.057 245 T HA -0.060 4.291 4.350 0.002 0.000 0.254 245 T C 1.797 176.546 174.700 0.081 0.000 1.094 245 T CA -0.112 62.147 62.100 0.266 0.000 1.088 245 T CB 0.082 69.160 68.868 0.350 0.000 0.934 245 T HN 0.231 nan 8.240 nan 0.000 0.497 246 L N 0.910 121.991 121.223 -0.237 0.000 2.027 246 L HA 0.249 4.590 4.340 0.002 0.000 0.206 246 L C 2.197 178.874 176.870 -0.322 0.000 1.074 246 L CA 1.366 55.767 54.840 -0.731 0.000 0.745 246 L CB -1.107 40.350 42.059 -1.004 0.000 0.898 246 L HN 0.295 nan 8.230 nan 0.000 0.433 247 L N 0.262 121.414 121.223 -0.119 0.000 2.083 247 L HA -0.060 4.282 4.340 0.002 0.000 0.209 247 L C -0.599 176.274 176.870 0.005 0.000 1.083 247 L CA 1.899 56.724 54.840 -0.026 0.000 0.752 247 L CB -1.792 40.309 42.059 0.069 0.000 0.899 247 L HN 0.182 nan 8.230 nan 0.000 0.433 248 P HA -0.139 nan 4.420 nan 0.000 0.217 248 P C 2.134 179.425 177.300 -0.016 0.000 1.150 248 P CA 1.430 64.552 63.100 0.038 0.000 0.832 248 P CB -0.005 31.744 31.700 0.082 0.000 0.787 249 L N -1.577 119.609 121.223 -0.061 0.000 2.046 249 L HA -0.164 4.177 4.340 0.002 0.000 0.208 249 L C 2.388 179.183 176.870 -0.126 0.000 1.077 249 L CA 0.990 55.782 54.840 -0.081 0.000 0.747 249 L CB -1.086 40.883 42.059 -0.150 0.000 0.896 249 L HN 0.001 nan 8.230 nan 0.000 0.432 250 L N 0.323 121.442 121.223 -0.174 0.000 1.989 250 L HA -0.220 4.121 4.340 0.002 0.000 0.211 250 L C 2.353 179.119 176.870 -0.174 0.000 1.071 250 L CA 1.844 56.569 54.840 -0.191 0.000 0.749 250 L CB -0.436 41.571 42.059 -0.086 0.000 0.890 250 L HN 0.084 nan 8.230 nan 0.000 0.431 251 I N -0.388 120.114 120.570 -0.113 0.000 2.286 251 I HA -0.283 3.888 4.170 0.002 0.000 0.248 251 I C 1.996 177.934 176.117 -0.300 0.000 1.115 251 I CA 1.245 62.412 61.300 -0.221 0.000 1.392 251 I CB -0.599 37.374 38.000 -0.045 0.000 1.065 251 I HN 0.329 nan 8.210 nan 0.000 0.418 252 D N 0.201 120.504 120.400 -0.160 0.000 2.149 252 D HA -0.188 4.453 4.640 0.002 0.000 0.198 252 D C 2.297 178.512 176.300 -0.142 0.000 0.990 252 D CA 1.414 55.334 54.000 -0.134 0.000 0.839 252 D CB -0.120 40.647 40.800 -0.055 0.000 0.948 252 D HN 0.161 nan 8.370 nan 0.000 0.460 253 S N -0.086 115.546 115.700 -0.112 0.000 2.368 253 S HA -0.165 4.307 4.470 0.002 0.000 0.224 253 S C 1.842 176.376 174.600 -0.110 0.000 1.029 253 S CA 1.126 59.289 58.200 -0.061 0.000 0.988 253 S CB -0.009 63.190 63.200 -0.001 0.000 0.838 253 S HN 0.248 nan 8.310 nan 0.000 0.462 254 Q N 0.284 119.908 119.800 -0.293 0.000 2.124 254 Q HA 0.012 4.353 4.340 0.002 0.000 0.202 254 Q C 2.205 177.869 176.000 -0.560 0.000 0.977 254 Q CA 1.324 56.792 55.803 -0.559 0.000 0.850 254 Q CB -0.264 27.730 28.738 -1.241 0.000 0.901 254 Q HN 0.503 nan 8.270 nan 0.000 0.429 255 L N 0.555 121.437 121.223 -0.567 0.000 2.141 255 L HA -0.179 4.162 4.340 0.002 0.000 0.209 255 L C 2.336 179.112 176.870 -0.156 0.000 1.094 255 L CA 0.960 55.571 54.840 -0.382 0.000 0.763 255 L CB -0.318 41.565 42.059 -0.294 0.000 0.908 255 L HN 0.182 nan 8.230 nan 0.000 0.437 256 K N 0.152 120.482 120.400 -0.116 0.000 2.020 256 K HA -0.213 4.108 4.320 0.002 0.000 0.212 256 K C 1.710 178.290 176.600 -0.034 0.000 1.050 256 K CA 1.878 58.131 56.287 -0.057 0.000 0.929 256 K CB -0.218 32.256 32.500 -0.042 0.000 0.714 256 K HN 0.323 nan 8.250 nan 0.000 0.443 257 D N 0.408 120.823 120.400 0.024 0.000 2.104 257 D HA -0.169 4.472 4.640 0.002 0.000 0.194 257 D C 1.814 177.915 176.300 -0.333 0.000 0.994 257 D CA 1.392 55.379 54.000 -0.022 0.000 0.830 257 D CB -0.290 40.695 40.800 0.307 0.000 0.959 257 D HN 0.231 nan 8.370 nan 0.000 0.452 258 A N 0.914 123.742 122.820 0.015 0.000 1.908 258 A HA -0.230 4.091 4.320 0.002 0.000 0.218 258 A C 2.151 179.741 177.584 0.010 0.000 1.181 258 A CA 2.000 54.105 52.037 0.112 0.000 0.627 258 A CB -0.513 18.648 19.000 0.268 0.000 0.818 258 A HN 0.164 nan 8.150 nan 0.000 0.445 259 E N 0.107 120.300 120.200 -0.012 0.000 2.106 259 E HA -0.171 4.180 4.350 0.002 0.000 0.192 259 E C 2.088 178.703 176.600 0.025 0.000 0.984 259 E CA 1.423 57.831 56.400 0.014 0.000 0.806 259 E CB -0.303 29.399 29.700 0.004 0.000 0.750 259 E HN 0.582 nan 8.360 nan 0.000 0.458 260 R N -0.863 119.631 120.500 -0.010 0.000 2.081 260 R HA -0.169 4.173 4.340 0.002 0.000 0.235 260 R C 2.182 178.629 176.300 0.245 0.000 1.131 260 R CA 1.958 58.115 56.100 0.094 0.000 0.960 260 R CB -0.395 29.962 30.300 0.095 0.000 0.856 260 R HN 0.464 nan 8.270 nan 0.000 0.436 261 H N -1.129 118.093 119.070 0.253 0.000 2.353 261 H HA -0.101 4.456 4.556 0.001 0.000 0.300 261 H C 2.373 177.593 175.328 -0.181 0.000 1.090 261 H CA 1.276 57.422 56.048 0.163 0.000 1.327 261 H CB -0.061 29.805 29.762 0.174 0.000 1.383 261 H HN 0.242 nan 8.280 nan 0.000 0.508 262 S N 0.754 116.487 115.700 0.056 0.000 2.368 262 S HA -0.176 4.295 4.470 0.002 0.000 0.225 262 S C 2.135 176.736 174.600 0.001 0.000 1.030 262 S CA 1.051 59.240 58.200 -0.018 0.000 0.999 262 S CB -0.030 63.190 63.200 0.034 0.000 0.844 262 S HN 0.319 nan 8.310 nan 0.000 0.459 263 R N 0.342 120.893 120.500 0.085 0.000 2.073 263 R HA -0.087 4.254 4.340 0.002 0.000 0.234 263 R C 2.479 178.925 176.300 0.244 0.000 1.134 263 R CA 1.817 58.004 56.100 0.146 0.000 0.952 263 R CB -0.588 29.808 30.300 0.160 0.000 0.850 263 R HN 0.834 nan 8.270 nan 0.000 0.433 264 W N 0.354 121.800 121.300 0.243 0.000 2.436 264 W HA 0.018 4.680 4.660 0.003 0.000 0.284 264 W C 1.317 178.056 176.519 0.366 0.000 1.225 264 W CA 0.426 57.975 57.345 0.339 0.000 1.271 264 W CB -0.708 28.964 29.460 0.353 0.000 1.114 264 W HN -0.081 nan 8.180 nan 0.000 0.559 265 S N 1.770 117.273 115.700 -0.329 0.000 2.359 265 S HA -0.194 4.277 4.470 0.002 0.000 0.224 265 S C 1.889 176.572 174.600 0.139 0.000 1.035 265 S CA 1.910 59.949 58.200 -0.269 0.000 1.018 265 S CB -0.268 62.692 63.200 -0.400 0.000 0.876 265 S HN 0.137 nan 8.310 nan 0.000 0.448 266 K N 1.712 122.183 120.400 0.119 0.000 2.155 266 K HA 0.185 4.506 4.320 0.002 0.000 0.203 266 K C 2.211 178.958 176.600 0.244 0.000 1.052 266 K CA 1.066 57.450 56.287 0.161 0.000 0.948 266 K CB -0.827 31.744 32.500 0.119 0.000 0.728 266 K HN 0.362 nan 8.250 nan 0.000 0.448 267 A N 1.418 124.434 122.820 0.327 0.000 1.930 267 A HA -0.122 4.199 4.320 0.002 0.000 0.217 267 A C 2.183 180.106 177.584 0.565 0.000 1.175 267 A CA 1.077 53.373 52.037 0.432 0.000 0.627 267 A CB -0.444 18.837 19.000 0.468 0.000 0.815 267 A HN 0.204 nan 8.150 nan 0.000 0.443 268 L N -0.018 121.486 121.223 0.467 0.000 2.027 268 L HA -0.074 4.267 4.340 0.002 0.000 0.206 268 L C 2.375 179.418 176.870 0.288 0.000 1.074 268 L CA 1.872 56.790 54.840 0.129 0.000 0.745 268 L CB -0.704 41.128 42.059 -0.378 0.000 0.898 268 L HN 0.143 nan 8.230 nan 0.000 0.433 269 V N 0.229 120.334 119.914 0.317 0.000 2.282 269 V HA -0.379 3.742 4.120 0.002 0.000 0.249 269 V C 2.695 178.933 176.094 0.239 0.000 1.057 269 V CA 2.302 64.779 62.300 0.295 0.000 1.032 269 V CB -0.853 31.115 31.823 0.242 0.000 0.645 269 V HN 0.544 nan 8.190 nan 0.000 0.447 270 K N -0.677 119.870 120.400 0.246 0.000 2.063 270 K HA -0.283 4.038 4.320 0.002 0.000 0.208 270 K C 2.251 178.995 176.600 0.241 0.000 1.048 270 K CA 2.128 58.542 56.287 0.212 0.000 0.928 270 K CB -0.262 32.366 32.500 0.212 0.000 0.713 270 K HN 0.633 nan 8.250 nan 0.000 0.442 271 H N -0.174 119.034 119.070 0.229 0.000 2.353 271 H HA -0.016 4.542 4.556 0.002 0.000 0.300 271 H C 1.631 177.066 175.328 0.177 0.000 1.090 271 H CA 1.922 58.091 56.048 0.201 0.000 1.327 271 H CB -0.123 29.797 29.762 0.262 0.000 1.383 271 H HN 0.330 nan 8.280 nan 0.000 0.508 272 A N 0.316 123.304 122.820 0.280 0.000 1.933 272 A HA -0.064 4.257 4.320 0.002 0.000 0.218 272 A C 2.238 179.883 177.584 0.103 0.000 1.175 272 A CA 1.312 53.510 52.037 0.268 0.000 0.628 272 A CB -0.657 18.606 19.000 0.439 0.000 0.814 272 A HN 0.474 nan 8.150 nan 0.000 0.444 273 L N -0.385 120.854 121.223 0.027 0.000 2.610 273 L HA -0.046 4.295 4.340 0.002 0.000 0.232 273 L C 1.894 178.716 176.870 -0.080 0.000 1.149 273 L CA 0.319 55.071 54.840 -0.147 0.000 0.872 273 L CB -0.461 41.447 42.059 -0.252 0.000 0.992 273 L HN 0.482 nan 8.230 nan 0.000 0.447 274 E N 0.169 120.352 120.200 -0.028 0.000 2.209 274 E HA -0.173 4.178 4.350 0.002 0.000 0.196 274 E C 0.760 177.289 176.600 -0.119 0.000 0.993 274 E CA 0.501 56.868 56.400 -0.055 0.000 0.819 274 E CB -0.055 29.612 29.700 -0.055 0.000 0.745 274 E HN 0.281 nan 8.360 nan 0.000 0.477 275 N N 0.909 119.521 118.700 -0.146 0.000 2.437 275 N HA 0.028 4.769 4.740 0.002 0.000 0.243 275 N C -1.839 173.644 175.510 -0.046 0.000 1.041 275 N CA -2.233 50.735 53.050 -0.136 0.000 0.940 275 N CB 1.115 39.488 38.487 -0.190 0.000 1.133 275 N HN -0.198 nan 8.380 nan 0.000 0.506 276 P HA -0.110 nan 4.420 nan 0.000 0.218 276 P C 0.135 177.528 177.300 0.154 0.000 1.148 276 P CA 1.085 64.282 63.100 0.162 0.000 0.822 276 P CB 0.456 32.217 31.700 0.103 0.000 0.784 277 D N -0.513 119.918 120.400 0.052 0.000 2.263 277 D HA -0.118 4.523 4.640 0.002 0.000 0.208 277 D C 1.628 177.948 176.300 0.033 0.000 0.971 277 D CA 0.737 54.758 54.000 0.036 0.000 0.867 277 D CB -0.837 39.968 40.800 0.007 0.000 0.929 277 D HN 0.145 nan 8.370 nan 0.000 0.492 278 N N 0.180 118.891 118.700 0.018 0.000 2.396 278 N HA -0.100 4.641 4.740 0.002 0.000 0.180 278 N C 1.534 177.040 175.510 -0.006 0.000 1.028 278 N CA 0.363 53.419 53.050 0.009 0.000 0.893 278 N CB -0.152 38.363 38.487 0.046 0.000 0.967 278 N HN 0.418 nan 8.380 nan 0.000 0.440 279 H N 1.113 120.193 119.070 0.016 0.000 2.296 279 H HA -0.174 4.384 4.556 0.002 0.000 0.291 279 H C 1.822 177.134 175.328 -0.026 0.000 1.074 279 H CA 2.066 58.121 56.048 0.011 0.000 1.176 279 H CB -0.450 29.316 29.762 0.006 0.000 1.357 279 H HN 0.240 nan 8.280 nan 0.000 0.520 280 A N 0.679 123.557 122.820 0.096 0.000 1.972 280 A HA -0.099 4.222 4.320 0.002 0.000 0.219 280 A C 2.913 180.421 177.584 -0.128 0.000 1.169 280 A CA 1.600 53.630 52.037 -0.011 0.000 0.635 280 A CB -0.779 18.206 19.000 -0.024 0.000 0.810 280 A HN 0.224 nan 8.150 nan 0.000 0.446 281 V N 0.165 119.964 119.914 -0.192 0.000 2.261 281 V HA -0.292 3.829 4.120 0.002 0.000 0.246 281 V C 2.410 178.221 176.094 -0.472 0.000 1.047 281 V CA 2.166 64.182 62.300 -0.474 0.000 1.015 281 V CB -0.736 30.813 31.823 -0.458 0.000 0.642 281 V HN 0.582 nan 8.190 nan 0.000 0.446 282 I N -0.469 120.013 120.570 -0.147 0.000 2.142 282 I HA -0.187 3.984 4.170 0.002 0.000 0.240 282 I C 2.739 178.895 176.117 0.064 0.000 1.078 282 I CA 1.393 62.725 61.300 0.054 0.000 1.343 282 I CB -0.430 37.640 38.000 0.117 0.000 1.046 282 I HN 0.274 nan 8.210 nan 0.000 0.405 283 E N 0.881 121.099 120.200 0.030 0.000 2.085 283 E HA -0.177 4.174 4.350 0.002 0.000 0.194 283 E C 2.258 178.881 176.600 0.038 0.000 0.994 283 E CA 1.479 57.908 56.400 0.048 0.000 0.801 283 E CB -0.644 29.082 29.700 0.044 0.000 0.743 283 E HN 0.554 nan 8.360 nan 0.000 0.453 284 G N 0.097 108.871 108.800 -0.043 0.000 2.432 284 G HA2 -0.224 3.737 3.960 0.002 0.000 0.219 284 G HA3 -0.224 3.737 3.960 0.002 0.000 0.219 284 G C 1.229 176.191 174.900 0.104 0.000 1.135 284 G CA 0.540 45.617 45.100 -0.039 0.000 0.767 284 G HN 0.219 nan 8.290 nan 0.000 0.550 285 W N 0.830 122.182 121.300 0.087 0.000 2.418 285 W HA 0.149 4.810 4.660 0.002 0.000 0.292 285 W C 2.510 179.154 176.519 0.209 0.000 1.213 285 W CA 0.024 57.473 57.345 0.172 0.000 1.283 285 W CB -0.821 28.715 29.460 0.125 0.000 1.119 285 W HN 0.190 nan 8.180 nan 0.000 0.542 286 I N 0.446 121.209 120.570 0.321 0.000 2.163 286 I HA -0.293 3.878 4.170 0.002 0.000 0.243 286 I C 2.280 178.506 176.117 0.183 0.000 1.085 286 I CA 1.392 62.819 61.300 0.212 0.000 1.347 286 I CB -0.592 37.480 38.000 0.121 0.000 1.044 286 I HN -0.152 nan 8.210 nan 0.000 0.408 287 E N 1.022 121.301 120.200 0.133 0.000 2.110 287 E HA -0.239 4.112 4.350 0.002 0.000 0.193 287 E C 1.989 178.625 176.600 0.059 0.000 0.988 287 E CA 1.051 57.497 56.400 0.077 0.000 0.804 287 E CB -0.389 29.336 29.700 0.042 0.000 0.745 287 E HN 0.460 nan 8.360 nan 0.000 0.458 288 K N -0.513 119.938 120.400 0.085 0.000 2.097 288 K HA -0.158 4.163 4.320 0.002 0.000 0.206 288 K C 1.552 178.029 176.600 -0.205 0.000 1.049 288 K CA 1.382 57.631 56.287 -0.063 0.000 0.933 288 K CB -0.096 32.382 32.500 -0.036 0.000 0.717 288 K HN 0.115 nan 8.250 nan 0.000 0.442 289 W N 0.177 121.494 121.300 0.029 0.000 2.872 289 W HA 0.241 4.902 4.660 0.003 0.000 0.266 289 W C 2.110 178.625 176.519 -0.006 0.000 1.276 289 W CA -0.330 57.012 57.345 -0.005 0.000 1.471 289 W CB 0.186 29.628 29.460 -0.029 0.000 1.071 289 W HN 0.001 nan 8.180 nan 0.000 0.619 290 R N 0.898 121.501 120.500 0.172 0.000 2.105 290 R HA -0.153 4.188 4.340 0.002 0.000 0.239 290 R C -0.844 175.496 176.300 0.067 0.000 1.135 290 R CA 1.626 57.792 56.100 0.111 0.000 0.967 290 R CB -1.315 29.034 30.300 0.081 0.000 0.861 290 R HN 0.071 nan 8.270 nan 0.000 0.442 291 P HA -0.105 nan 4.420 nan 0.000 0.216 291 P C 1.251 178.558 177.300 0.010 0.000 1.153 291 P CA 1.098 64.201 63.100 0.006 0.000 0.844 291 P CB -0.067 31.618 31.700 -0.026 0.000 0.787 292 L N -0.851 120.378 121.223 0.010 0.000 2.079 292 L HA -0.217 4.124 4.340 0.002 0.000 0.210 292 L C 2.508 179.421 176.870 0.071 0.000 1.081 292 L CA 1.772 56.633 54.840 0.035 0.000 0.752 292 L CB -1.217 40.876 42.059 0.057 0.000 0.896 292 L HN -0.047 nan 8.230 nan 0.000 0.433 293 A N -0.150 122.730 122.820 0.100 0.000 1.877 293 A HA -0.230 4.091 4.320 0.002 0.000 0.216 293 A C 1.953 179.569 177.584 0.053 0.000 1.186 293 A CA 1.996 54.084 52.037 0.085 0.000 0.620 293 A CB -0.579 18.476 19.000 0.092 0.000 0.822 293 A HN 0.352 nan 8.150 nan 0.000 0.443 294 D N -0.463 119.963 120.400 0.045 0.000 2.104 294 D HA -0.136 4.505 4.640 0.002 0.000 0.194 294 D C 2.176 178.490 176.300 0.023 0.000 0.994 294 D CA 1.160 55.179 54.000 0.031 0.000 0.830 294 D CB -0.393 40.423 40.800 0.025 0.000 0.959 294 D HN 0.405 nan 8.370 nan 0.000 0.452 295 R N 0.552 121.062 120.500 0.017 0.000 2.083 295 R HA -0.094 4.247 4.340 0.002 0.000 0.237 295 R C 2.293 178.599 176.300 0.011 0.000 1.137 295 R CA 1.306 57.410 56.100 0.007 0.000 0.951 295 R CB -0.370 29.928 30.300 -0.003 0.000 0.851 295 R HN 0.134 nan 8.270 nan 0.000 0.434 296 A N 1.292 124.126 122.820 0.022 0.000 1.883 296 A HA -0.177 4.144 4.320 0.002 0.000 0.217 296 A C 2.408 180.012 177.584 0.033 0.000 1.186 296 A CA 1.908 53.962 52.037 0.028 0.000 0.624 296 A CB -0.758 18.269 19.000 0.045 0.000 0.822 296 A HN 0.428 nan 8.150 nan 0.000 0.444 297 A N 0.048 122.888 122.820 0.033 0.000 1.883 297 A HA -0.210 4.111 4.320 0.002 0.000 0.217 297 A C 1.897 179.519 177.584 0.063 0.000 1.186 297 A CA 1.813 53.878 52.037 0.047 0.000 0.624 297 A CB -0.656 18.367 19.000 0.038 0.000 0.822 297 A HN 0.682 nan 8.150 nan 0.000 0.444 298 E N -0.022 120.197 120.200 0.033 0.000 2.106 298 E HA -0.031 4.320 4.350 0.002 0.000 0.192 298 E C 2.244 178.841 176.600 -0.004 0.000 0.984 298 E CA 0.918 57.327 56.400 0.016 0.000 0.806 298 E CB -0.330 29.373 29.700 0.004 0.000 0.750 298 E HN 0.607 nan 8.360 nan 0.000 0.458 299 A N 1.023 123.838 122.820 -0.009 0.000 1.898 299 A HA -0.202 4.119 4.320 0.002 0.000 0.216 299 A C 2.075 179.606 177.584 -0.088 0.000 1.181 299 A CA 1.289 53.298 52.037 -0.046 0.000 0.620 299 A CB -0.822 18.152 19.000 -0.043 0.000 0.819 299 A HN 0.375 nan 8.150 nan 0.000 0.442 300 Y N 0.489 120.673 120.300 -0.193 0.000 2.128 300 Y HA -0.196 4.355 4.550 0.002 0.000 0.284 300 Y C 1.959 177.741 175.900 -0.197 0.000 1.154 300 Y CA 2.034 59.959 58.100 -0.291 0.000 1.149 300 Y CB -0.270 38.013 38.460 -0.294 0.000 0.976 300 Y HN 0.220 nan 8.280 nan 0.000 0.505 301 L N -1.108 120.082 121.223 -0.054 0.000 2.156 301 L HA -0.179 4.163 4.340 0.002 0.000 0.208 301 L C 2.790 179.578 176.870 -0.137 0.000 1.095 301 L CA 1.394 56.188 54.840 -0.077 0.000 0.770 301 L CB -0.680 41.399 42.059 0.032 0.000 0.914 301 L HN 0.229 nan 8.230 nan 0.000 0.439 302 S N -0.079 115.547 115.700 -0.123 0.000 2.368 302 S HA -0.251 4.220 4.470 0.002 0.000 0.224 302 S C 2.085 176.591 174.600 -0.157 0.000 1.029 302 S CA 1.364 59.499 58.200 -0.108 0.000 0.988 302 S CB -0.139 63.012 63.200 -0.081 0.000 0.838 302 S HN 0.356 nan 8.310 nan 0.000 0.462 303 M N 0.388 119.839 119.600 -0.248 0.000 2.080 303 M HA -0.112 4.369 4.480 0.002 0.000 0.260 303 M C 2.062 178.185 176.300 -0.296 0.000 1.068 303 M CA 1.651 56.778 55.300 -0.288 0.000 1.109 303 M CB -0.289 32.057 32.600 -0.424 0.000 1.342 303 M HN 0.484 nan 8.290 nan 0.000 0.405 304 L N 0.177 121.148 121.223 -0.420 0.000 2.046 304 L HA -0.113 4.228 4.340 0.002 0.000 0.208 304 L C 2.130 178.927 176.870 -0.121 0.000 1.077 304 L CA 2.295 56.940 54.840 -0.325 0.000 0.747 304 L CB -0.596 41.237 42.059 -0.376 0.000 0.896 304 L HN 0.503 nan 8.230 nan 0.000 0.432 305 S N -1.731 113.913 115.700 -0.093 0.000 2.583 305 S HA 0.243 4.715 4.470 0.002 0.000 0.239 305 S C 0.643 175.227 174.600 -0.026 0.000 0.966 305 S CA -0.126 58.061 58.200 -0.023 0.000 0.973 305 S CB -0.872 62.327 63.200 -0.002 0.000 0.794 305 S HN 0.545 nan 8.310 nan 0.000 0.463 306 S N 0.352 116.021 115.700 -0.052 0.000 2.707 306 S HA 0.694 5.165 4.470 0.002 0.000 0.276 306 S C 0.109 174.697 174.600 -0.021 0.000 1.179 306 S CA -0.101 58.076 58.200 -0.039 0.000 0.992 306 S CB 0.367 63.532 63.200 -0.057 0.000 1.030 306 S HN 0.557 nan 8.310 nan 0.000 0.554 307 D N 0.000 120.391 120.400 -0.015 0.000 6.856 307 D HA 0.000 4.641 4.640 0.002 0.000 0.175 307 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 307 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683