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 1zo8_1_H DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.703 174.600 0.172 0.000 1.055 2 S CA 0.000 58.329 58.200 0.214 0.000 1.107 2 S CB 0.000 63.299 63.200 0.166 0.000 0.593 3 T N 1.191 115.793 114.554 0.081 0.000 2.779 3 T HA 0.849 5.199 4.350 0.001 0.000 0.280 3 T C -0.143 174.552 174.700 -0.009 0.000 0.987 3 T CA 0.105 62.225 62.100 0.033 0.000 0.966 3 T CB 1.103 70.011 68.868 0.065 0.000 0.933 3 T HN 1.139 nan 8.240 nan 0.000 0.442 4 A N 3.381 126.175 122.820 -0.043 0.000 2.386 4 A HA 0.931 5.252 4.320 0.001 0.000 0.308 4 A C -0.998 176.576 177.584 -0.018 0.000 1.128 4 A CA -0.808 51.195 52.037 -0.057 0.000 0.789 4 A CB 1.093 20.014 19.000 -0.133 0.000 1.325 4 A HN 0.823 nan 8.150 nan 0.000 0.437 5 I N 0.916 121.486 120.570 -0.001 0.000 2.498 5 I HA 0.459 4.630 4.170 0.001 0.000 0.290 5 I C -1.199 174.930 176.117 0.020 0.000 1.032 5 I CA -0.798 60.517 61.300 0.025 0.000 1.073 5 I CB 2.186 40.208 38.000 0.036 0.000 1.251 5 I HN 0.302 nan 8.210 nan 0.000 0.426 6 V N 4.430 124.366 119.914 0.036 0.000 2.483 6 V HA 0.400 4.520 4.120 0.001 0.000 0.297 6 V C 0.230 176.360 176.094 0.060 0.000 1.027 6 V CA -0.570 61.748 62.300 0.031 0.000 0.855 6 V CB 2.050 33.886 31.823 0.021 0.000 0.995 6 V HN 0.865 nan 8.190 nan 0.000 0.424 7 T N 1.117 115.696 114.554 0.041 0.000 2.902 7 T HA 0.341 4.692 4.350 0.001 0.000 0.280 7 T C 0.499 175.284 174.700 0.141 0.000 0.992 7 T CA -0.588 61.567 62.100 0.092 0.000 1.015 7 T CB 0.611 69.405 68.868 -0.124 0.000 1.044 7 T HN 0.654 nan 8.240 nan 0.000 0.520 8 N N -0.012 118.861 118.700 0.288 0.000 2.702 8 N HA -0.156 4.584 4.740 0.001 0.000 0.255 8 N C 0.983 176.474 175.510 -0.031 0.000 0.983 8 N CA 0.658 53.754 53.050 0.077 0.000 0.768 8 N CB -1.153 37.384 38.487 0.084 0.000 0.918 8 N HN 0.592 nan 8.380 nan 0.000 0.540 9 V N -0.002 119.836 119.914 -0.127 0.000 2.546 9 V HA -0.236 3.884 4.120 0.001 0.000 0.254 9 V C 2.023 178.012 176.094 -0.176 0.000 1.076 9 V CA 1.991 64.215 62.300 -0.127 0.000 1.087 9 V CB -0.099 31.653 31.823 -0.118 0.000 0.674 9 V HN 0.406 nan 8.190 nan 0.000 0.470 10 K N -1.323 118.858 120.400 -0.364 0.000 2.486 10 K HA 0.070 4.390 4.320 0.001 0.000 0.194 10 K C 0.314 176.561 176.600 -0.589 0.000 1.033 10 K CA 0.258 56.261 56.287 -0.473 0.000 1.004 10 K CB 0.006 32.103 32.500 -0.673 0.000 0.798 10 K HN 0.611 nan 8.250 nan 0.000 0.495 11 H N -1.326 117.730 119.070 -0.024 0.000 2.855 11 H HA 0.096 4.652 4.556 0.000 0.000 0.363 11 H C 0.459 175.867 175.328 0.135 0.000 1.185 11 H CA -1.019 55.048 56.048 0.032 0.000 1.174 11 H CB 0.978 30.681 29.762 -0.098 0.000 1.857 11 H HN -0.210 nan 8.280 nan 0.000 0.565 12 F N 1.107 121.113 119.950 0.092 0.000 2.756 12 F HA -0.344 4.183 4.527 0.001 0.000 0.240 12 F C 1.626 177.486 175.800 0.100 0.000 1.487 12 F CA 2.146 60.204 58.000 0.096 0.000 1.859 12 F CB -1.334 37.723 39.000 0.094 0.000 1.319 12 F HN 0.731 nan 8.300 nan 0.000 0.230 13 G N 0.383 109.088 108.800 -0.158 0.000 3.371 13 G HA2 0.416 4.376 3.960 0.001 0.000 0.248 13 G HA3 0.416 4.376 3.960 0.001 0.000 0.248 13 G C 1.214 176.062 174.900 -0.087 0.000 1.161 13 G CA 0.673 45.641 45.100 -0.219 0.000 0.796 13 G HN 1.066 nan 8.290 nan 0.000 0.539 14 G N 1.223 110.018 108.800 -0.008 0.000 2.453 14 G HA2 -0.203 3.757 3.960 0.001 0.000 0.215 14 G HA3 -0.203 3.757 3.960 0.001 0.000 0.215 14 G C 1.764 176.650 174.900 -0.025 0.000 1.201 14 G CA 0.809 45.902 45.100 -0.011 0.000 0.784 14 G HN 0.309 nan 8.290 nan 0.000 0.545 15 M N 1.166 120.749 119.600 -0.028 0.000 2.175 15 M HA 0.059 4.539 4.480 0.001 0.000 0.264 15 M C 2.810 179.086 176.300 -0.039 0.000 1.063 15 M CA 1.144 56.417 55.300 -0.044 0.000 1.119 15 M CB -1.628 30.946 32.600 -0.043 0.000 1.377 15 M HN 0.279 nan 8.290 nan 0.000 0.415 16 G N -0.205 108.575 108.800 -0.032 0.000 2.421 16 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 16 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 16 G C 1.749 176.627 174.900 -0.037 0.000 1.171 16 G CA 1.181 46.263 45.100 -0.031 0.000 0.775 16 G HN 0.463 nan 8.290 nan 0.000 0.543 17 S N 1.171 116.843 115.700 -0.047 0.000 2.343 17 S HA -0.012 4.459 4.470 0.001 0.000 0.219 17 S C 2.842 177.424 174.600 -0.030 0.000 1.033 17 S CA 1.318 59.490 58.200 -0.046 0.000 1.014 17 S CB -0.600 62.569 63.200 -0.053 0.000 0.915 17 S HN 0.586 nan 8.310 nan 0.000 0.435 18 A N 1.491 124.298 122.820 -0.022 0.000 1.865 18 A HA -0.084 4.237 4.320 0.001 0.000 0.217 18 A C 2.092 179.670 177.584 -0.010 0.000 1.191 18 A CA 1.406 53.439 52.037 -0.008 0.000 0.623 18 A CB -0.828 18.178 19.000 0.010 0.000 0.826 18 A HN 0.362 nan 8.150 nan 0.000 0.444 19 L N -0.728 120.478 121.223 -0.028 0.000 2.056 19 L HA -0.072 4.269 4.340 0.001 0.000 0.207 19 L C 2.508 179.380 176.870 0.003 0.000 1.078 19 L CA 2.065 56.893 54.840 -0.020 0.000 0.749 19 L CB -1.001 41.041 42.059 -0.029 0.000 0.901 19 L HN 0.448 nan 8.230 nan 0.000 0.433 20 R N -0.812 119.688 120.500 0.001 0.000 2.092 20 R HA -0.101 4.240 4.340 0.001 0.000 0.231 20 R C 2.024 178.347 176.300 0.039 0.000 1.119 20 R CA 1.211 57.318 56.100 0.011 0.000 0.970 20 R CB -0.651 29.648 30.300 -0.002 0.000 0.864 20 R HN 0.136 nan 8.270 nan 0.000 0.440 21 L N 0.183 121.435 121.223 0.048 0.000 2.046 21 L HA -0.045 4.296 4.340 0.001 0.000 0.208 21 L C 2.344 179.315 176.870 0.169 0.000 1.077 21 L CA 2.115 57.036 54.840 0.134 0.000 0.747 21 L CB -1.337 40.736 42.059 0.023 0.000 0.896 21 L HN 0.290 nan 8.230 nan 0.000 0.432 22 S N -0.405 115.340 115.700 0.076 0.000 2.368 22 S HA -0.226 4.244 4.470 0.001 0.000 0.225 22 S C 2.116 176.728 174.600 0.020 0.000 1.030 22 S CA 1.604 59.832 58.200 0.047 0.000 0.999 22 S CB -0.102 63.112 63.200 0.025 0.000 0.844 22 S HN 0.542 nan 8.310 nan 0.000 0.459 23 E N 0.411 120.622 120.200 0.018 0.000 2.204 23 E HA 0.132 4.482 4.350 0.001 0.000 0.195 23 E C 1.935 178.522 176.600 -0.022 0.000 0.990 23 E CA 1.372 57.773 56.400 0.001 0.000 0.821 23 E CB -1.123 28.581 29.700 0.006 0.000 0.750 23 E HN 0.820 nan 8.360 nan 0.000 0.477 24 A N -1.152 121.654 122.820 -0.023 0.000 2.238 24 A HA 0.474 4.794 4.320 0.001 0.000 0.208 24 A C 2.218 179.663 177.584 -0.231 0.000 1.177 24 A CA 1.293 53.273 52.037 -0.096 0.000 0.804 24 A CB -0.285 18.686 19.000 -0.048 0.000 0.823 24 A HN 1.525 nan 8.150 nan 0.000 0.482 25 G N -1.690 107.005 108.800 -0.175 0.000 2.179 25 G HA2 -0.174 3.786 3.960 0.001 0.000 0.220 25 G HA3 -0.174 3.786 3.960 0.001 0.000 0.220 25 G C 0.081 174.863 174.900 -0.197 0.000 0.990 25 G CA 0.094 45.084 45.100 -0.183 0.000 0.646 25 G HN 0.630 nan 8.290 nan 0.000 0.517 26 H N 0.670 119.719 119.070 -0.034 0.000 2.607 26 H HA 0.432 4.988 4.556 0.000 0.000 0.367 26 H C 0.143 175.434 175.328 -0.062 0.000 1.181 26 H CA 0.808 56.831 56.048 -0.042 0.000 1.402 26 H CB 0.842 30.578 29.762 -0.043 0.000 1.474 26 H HN 0.081 nan 8.280 nan 0.000 0.596 27 T N 2.840 117.427 114.554 0.056 0.000 2.728 27 T HA 0.241 4.591 4.350 0.001 0.000 0.296 27 T C 0.133 174.768 174.700 -0.109 0.000 0.940 27 T CA -0.571 61.472 62.100 -0.095 0.000 1.013 27 T CB 0.062 68.818 68.868 -0.187 0.000 0.912 27 T HN 0.203 nan 8.240 nan 0.000 0.484 28 V N 3.579 123.432 119.914 -0.102 0.000 2.313 28 V HA 0.596 4.717 4.120 0.001 0.000 0.278 28 V C 0.475 176.530 176.094 -0.065 0.000 1.017 28 V CA -1.143 61.121 62.300 -0.060 0.000 0.823 28 V CB 0.851 32.672 31.823 -0.003 0.000 1.010 28 V HN 1.022 nan 8.190 nan 0.000 0.443 29 A N 4.424 127.210 122.820 -0.058 0.000 2.366 29 A HA 0.593 4.913 4.320 0.001 0.000 0.272 29 A C -0.050 177.587 177.584 0.089 0.000 1.135 29 A CA -0.177 51.874 52.037 0.024 0.000 0.804 29 A CB 0.273 19.328 19.000 0.093 0.000 1.064 29 A HN 0.842 nan 8.150 nan 0.000 0.499 30 C N 2.979 122.362 119.300 0.139 0.000 2.455 30 C HA 0.681 5.141 4.460 0.001 0.000 0.320 30 C C 0.022 175.185 174.990 0.288 0.000 1.226 30 C CA -0.600 58.529 59.018 0.184 0.000 1.569 30 C CB 0.893 28.752 27.740 0.198 0.000 2.200 30 C HN 0.978 nan 8.230 nan 0.000 0.491 31 H N 1.701 120.837 119.070 0.108 0.000 2.573 31 H HA 0.720 5.276 4.556 0.001 0.000 0.351 31 H C -1.656 173.556 175.328 -0.194 0.000 1.163 31 H CA -0.014 56.082 56.048 0.080 0.000 1.205 31 H CB 2.054 31.833 29.762 0.029 0.000 1.605 31 H HN 0.852 nan 8.280 nan 0.000 0.525 32 D N 1.326 121.001 120.400 -1.209 0.000 2.747 32 D HA 0.181 4.822 4.640 0.001 0.000 0.218 32 D C 0.654 176.396 176.300 -0.931 0.000 1.230 32 D CA 0.372 53.664 54.000 -1.180 0.000 0.774 32 D CB 0.861 40.707 40.800 -1.590 0.000 1.667 32 D HN 0.694 nan 8.370 nan 0.000 0.499 33 E N 0.852 120.731 120.200 -0.536 0.000 2.160 33 E HA -0.202 4.148 4.350 0.001 0.000 0.195 33 E C 1.738 178.215 176.600 -0.204 0.000 0.991 33 E CA 2.066 58.307 56.400 -0.266 0.000 0.810 33 E CB -0.725 28.904 29.700 -0.119 0.000 0.742 33 E HN 0.481 nan 8.360 nan 0.000 0.466 34 S N -0.612 114.921 115.700 -0.279 0.000 2.447 34 S HA 0.004 4.474 4.470 0.001 0.000 0.233 34 S C 1.808 176.430 174.600 0.037 0.000 1.006 34 S CA 0.821 58.944 58.200 -0.128 0.000 0.957 34 S CB -0.748 62.368 63.200 -0.140 0.000 0.773 34 S HN 0.606 nan 8.310 nan 0.000 0.507 35 F N 1.708 121.569 119.950 -0.148 0.000 2.771 35 F HA 0.172 4.700 4.527 0.000 0.000 0.299 35 F C 2.323 178.079 175.800 -0.074 0.000 1.177 35 F CA -0.051 57.875 58.000 -0.123 0.000 1.450 35 F CB -0.138 38.751 39.000 -0.185 0.000 1.114 35 F HN 0.226 nan 8.300 nan 0.000 0.587 36 K N 0.219 120.678 120.400 0.098 0.000 2.148 36 K HA -0.117 4.203 4.320 0.001 0.000 0.204 36 K C 0.468 177.106 176.600 0.063 0.000 1.050 36 K CA 0.778 57.101 56.287 0.060 0.000 0.942 36 K CB -0.044 32.473 32.500 0.029 0.000 0.724 36 K HN 0.174 nan 8.250 nan 0.000 0.446 37 Q N 0.172 120.018 119.800 0.076 0.000 2.279 37 Q HA 0.120 4.461 4.340 0.001 0.000 0.256 37 Q C 0.855 176.896 176.000 0.070 0.000 0.937 37 Q CA 0.127 55.969 55.803 0.065 0.000 0.933 37 Q CB 1.558 30.335 28.738 0.065 0.000 1.189 37 Q HN 0.091 nan 8.270 nan 0.000 0.417 38 K N 1.997 122.424 120.400 0.046 0.000 2.113 38 K HA -0.232 4.088 4.320 0.001 0.000 0.208 38 K C 1.670 178.292 176.600 0.037 0.000 1.047 38 K CA 2.400 58.707 56.287 0.032 0.000 0.928 38 K CB -1.744 30.770 32.500 0.022 0.000 0.716 38 K HN 0.847 nan 8.250 nan 0.000 0.446 39 D N 1.227 121.655 120.400 0.047 0.000 2.117 39 D HA -0.196 4.444 4.640 0.001 0.000 0.197 39 D C 2.039 178.386 176.300 0.079 0.000 0.987 39 D CA 1.265 55.296 54.000 0.052 0.000 0.829 39 D CB -0.276 40.553 40.800 0.048 0.000 0.961 39 D HN 0.644 nan 8.370 nan 0.000 0.460 40 E N -0.244 120.022 120.200 0.110 0.000 2.051 40 E HA -0.089 4.262 4.350 0.001 0.000 0.192 40 E C 2.427 179.150 176.600 0.205 0.000 0.991 40 E CA 0.633 57.143 56.400 0.185 0.000 0.799 40 E CB -0.505 29.327 29.700 0.220 0.000 0.748 40 E HN 0.620 nan 8.360 nan 0.000 0.449 41 L N 1.431 122.710 121.223 0.092 0.000 2.046 41 L HA -0.195 4.146 4.340 0.001 0.000 0.208 41 L C 2.329 179.164 176.870 -0.059 0.000 1.077 41 L CA 1.436 56.165 54.840 -0.185 0.000 0.747 41 L CB -0.075 41.849 42.059 -0.225 0.000 0.896 41 L HN -0.008 nan 8.230 nan 0.000 0.432 42 E N 0.372 120.576 120.200 0.006 0.000 2.033 42 E HA -0.296 4.054 4.350 0.001 0.000 0.199 42 E C 2.193 178.820 176.600 0.046 0.000 1.011 42 E CA 1.565 57.976 56.400 0.019 0.000 0.815 42 E CB -0.602 29.111 29.700 0.022 0.000 0.755 42 E HN 0.673 nan 8.360 nan 0.000 0.451 43 A N 0.972 123.839 122.820 0.078 0.000 1.883 43 A HA -0.211 4.109 4.320 0.001 0.000 0.217 43 A C 2.164 179.814 177.584 0.111 0.000 1.186 43 A CA 1.665 53.751 52.037 0.082 0.000 0.624 43 A CB -1.003 18.062 19.000 0.108 0.000 0.822 43 A HN 0.285 nan 8.150 nan 0.000 0.444 44 F N 0.791 120.780 119.950 0.065 0.000 2.126 44 F HA -0.109 4.418 4.527 0.000 0.000 0.299 44 F C 2.563 178.424 175.800 0.101 0.000 1.096 44 F CA 1.371 59.463 58.000 0.153 0.000 1.255 44 F CB -0.344 38.761 39.000 0.175 0.000 0.997 44 F HN 0.257 nan 8.300 nan 0.000 0.479 45 A N 0.144 123.053 122.820 0.149 0.000 1.902 45 A HA -0.153 4.167 4.320 0.001 0.000 0.217 45 A C 2.099 179.669 177.584 -0.024 0.000 1.181 45 A CA 2.225 54.297 52.037 0.058 0.000 0.623 45 A CB -1.552 17.467 19.000 0.031 0.000 0.818 45 A HN 0.488 nan 8.150 nan 0.000 0.443 46 E N -0.978 119.197 120.200 -0.042 0.000 2.107 46 E HA -0.110 4.241 4.350 0.001 0.000 0.191 46 E C 2.001 178.506 176.600 -0.159 0.000 0.982 46 E CA 1.765 58.120 56.400 -0.074 0.000 0.809 46 E CB -1.517 28.151 29.700 -0.054 0.000 0.756 46 E HN 0.604 nan 8.360 nan 0.000 0.459 47 T N -0.522 113.882 114.554 -0.251 0.000 2.821 47 T HA 0.003 4.353 4.350 0.001 0.000 0.267 47 T C -0.029 174.228 174.700 -0.740 0.000 1.046 47 T CA 1.137 62.928 62.100 -0.514 0.000 1.139 47 T CB -0.280 68.197 68.868 -0.652 0.000 0.871 47 T HN 0.533 nan 8.240 nan 0.000 0.454 48 Y N 1.104 121.203 120.300 -0.335 0.000 2.863 48 Y HA 0.299 4.849 4.550 0.000 0.000 0.348 48 Y C -1.901 173.892 175.900 -0.178 0.000 1.028 48 Y CA -2.579 55.338 58.100 -0.306 0.000 1.213 48 Y CB 1.375 39.521 38.460 -0.523 0.000 1.120 48 Y HN 0.045 nan 8.280 nan 0.000 0.598 49 P HA -0.182 nan 4.420 nan 0.000 0.226 49 P C 0.795 178.108 177.300 0.021 0.000 1.153 49 P CA 1.131 64.231 63.100 0.001 0.000 0.777 49 P CB 0.487 32.175 31.700 -0.019 0.000 0.794 50 Q N -0.938 118.883 119.800 0.036 0.000 2.403 50 Q HA 0.093 4.433 4.340 0.001 0.000 0.203 50 Q C -0.024 175.995 176.000 0.031 0.000 0.932 50 Q CA 0.302 56.122 55.803 0.028 0.000 0.945 50 Q CB -0.205 28.553 28.738 0.033 0.000 1.045 50 Q HN 0.195 nan 8.270 nan 0.000 0.511 51 L N 0.964 122.221 121.223 0.056 0.000 2.323 51 L HA 0.481 4.822 4.340 0.001 0.000 0.265 51 L C -0.457 176.469 176.870 0.093 0.000 1.012 51 L CA -0.572 54.318 54.840 0.084 0.000 0.820 51 L CB 2.275 44.429 42.059 0.157 0.000 1.334 51 L HN -0.163 nan 8.230 nan 0.000 0.427 52 K N 2.996 123.443 120.400 0.079 0.000 2.540 52 K HA 0.386 4.706 4.320 0.001 0.000 0.218 52 K C -2.607 174.051 176.600 0.097 0.000 1.017 52 K CA -1.719 54.611 56.287 0.071 0.000 1.029 52 K CB 1.222 33.692 32.500 -0.050 0.000 1.348 52 K HN 0.282 nan 8.250 nan 0.000 0.508 53 P HA 0.135 nan 4.420 nan 0.000 0.271 53 P C -0.335 176.877 177.300 -0.147 0.000 1.216 53 P CA -0.166 62.807 63.100 -0.211 0.000 0.771 53 P CB 0.752 32.016 31.700 -0.727 0.000 0.864 54 M N 1.935 121.522 119.600 -0.023 0.000 2.578 54 M HA 0.190 4.670 4.480 0.001 0.000 0.321 54 M C 1.415 177.766 176.300 0.085 0.000 1.182 54 M CA -0.678 54.660 55.300 0.062 0.000 0.965 54 M CB 1.448 34.136 32.600 0.146 0.000 1.694 54 M HN 0.401 nan 8.290 nan 0.000 0.461 55 S N -0.194 115.545 115.700 0.066 0.000 2.486 55 S HA 0.089 4.559 4.470 0.001 0.000 0.220 55 S C 0.269 174.930 174.600 0.100 0.000 1.011 55 S CA -0.048 58.203 58.200 0.085 0.000 0.921 55 S CB -0.118 63.109 63.200 0.046 0.000 0.785 55 S HN 0.679 nan 8.310 nan 0.000 0.517 56 E N 2.032 122.296 120.200 0.106 0.000 2.502 56 E HA 0.120 4.470 4.350 0.001 0.000 0.261 56 E C 0.914 177.620 176.600 0.176 0.000 0.974 56 E CA 0.220 56.688 56.400 0.114 0.000 0.936 56 E CB 0.311 30.072 29.700 0.101 0.000 0.926 56 E HN 0.320 nan 8.360 nan 0.000 0.459 57 Q N 1.381 121.268 119.800 0.145 0.000 2.423 57 Q HA 0.080 4.420 4.340 0.001 0.000 0.231 57 Q C -0.187 175.896 176.000 0.139 0.000 0.894 57 Q CA 0.466 56.383 55.803 0.191 0.000 0.938 57 Q CB 0.504 29.310 28.738 0.114 0.000 1.079 57 Q HN 0.485 nan 8.270 nan 0.000 0.552 58 E N 1.578 121.825 120.200 0.078 0.000 2.331 58 E HA 0.117 4.468 4.350 0.001 0.000 0.272 58 E C -1.750 174.859 176.600 0.014 0.000 1.036 58 E CA -1.864 54.557 56.400 0.036 0.000 0.864 58 E CB 0.890 30.607 29.700 0.028 0.000 1.035 58 E HN -0.107 nan 8.360 nan 0.000 0.408 59 P HA -0.239 nan 4.420 nan 0.000 0.213 59 P C 1.086 178.379 177.300 -0.012 0.000 1.176 59 P CA 2.377 65.458 63.100 -0.031 0.000 0.919 59 P CB 0.148 31.830 31.700 -0.031 0.000 0.791 60 A N -0.317 122.501 122.820 -0.003 0.000 1.940 60 A HA -0.285 4.036 4.320 0.001 0.000 0.219 60 A C 2.344 179.932 177.584 0.007 0.000 1.176 60 A CA 2.080 54.117 52.037 -0.000 0.000 0.631 60 A CB -1.418 17.583 19.000 0.002 0.000 0.814 60 A HN 0.287 nan 8.150 nan 0.000 0.446 61 E N -0.587 119.622 120.200 0.015 0.000 2.051 61 E HA -0.211 4.139 4.350 0.001 0.000 0.192 61 E C 1.928 178.548 176.600 0.033 0.000 0.991 61 E CA 1.441 57.855 56.400 0.024 0.000 0.799 61 E CB -0.227 29.491 29.700 0.031 0.000 0.748 61 E HN 0.444 nan 8.360 nan 0.000 0.449 62 L N 1.126 122.374 121.223 0.040 0.000 2.017 62 L HA -0.172 4.168 4.340 0.001 0.000 0.208 62 L C 2.235 179.134 176.870 0.048 0.000 1.073 62 L CA 1.466 56.342 54.840 0.058 0.000 0.745 62 L CB -0.475 41.616 42.059 0.054 0.000 0.894 62 L HN 0.249 nan 8.230 nan 0.000 0.432 63 I N 0.397 120.983 120.570 0.026 0.000 2.208 63 I HA -0.255 3.915 4.170 0.001 0.000 0.245 63 I C 2.865 178.997 176.117 0.026 0.000 1.097 63 I CA 1.764 63.078 61.300 0.023 0.000 1.363 63 I CB -1.847 36.155 38.000 0.004 0.000 1.051 63 I HN 0.507 nan 8.210 nan 0.000 0.413 64 E N 1.085 121.296 120.200 0.018 0.000 2.072 64 E HA -0.123 4.227 4.350 0.001 0.000 0.191 64 E C 2.400 179.007 176.600 0.011 0.000 0.985 64 E CA 1.497 57.904 56.400 0.011 0.000 0.801 64 E CB -0.781 28.922 29.700 0.006 0.000 0.750 64 E HN 0.560 nan 8.360 nan 0.000 0.452 65 A N 0.344 123.176 122.820 0.021 0.000 1.902 65 A HA 0.014 4.334 4.320 0.001 0.000 0.217 65 A C 2.721 180.314 177.584 0.015 0.000 1.181 65 A CA 1.844 53.889 52.037 0.014 0.000 0.623 65 A CB -0.519 18.501 19.000 0.034 0.000 0.818 65 A HN 0.460 nan 8.150 nan 0.000 0.443 66 V N -0.334 119.624 119.914 0.073 0.000 2.358 66 V HA -0.195 3.925 4.120 0.001 0.000 0.246 66 V C 2.718 178.880 176.094 0.114 0.000 1.047 66 V CA 2.368 64.763 62.300 0.158 0.000 1.035 66 V CB -1.223 30.709 31.823 0.181 0.000 0.658 66 V HN 0.604 nan 8.190 nan 0.000 0.452 67 T N -0.273 114.318 114.554 0.061 0.000 2.746 67 T HA -0.174 4.176 4.350 0.001 0.000 0.267 67 T C 2.143 176.844 174.700 0.001 0.000 1.039 67 T CA 1.916 64.041 62.100 0.041 0.000 1.142 67 T CB -0.242 68.640 68.868 0.023 0.000 0.866 67 T HN 0.474 nan 8.240 nan 0.000 0.444 68 S N 1.115 116.797 115.700 -0.029 0.000 2.368 68 S HA 0.072 4.543 4.470 0.001 0.000 0.224 68 S C 2.542 177.062 174.600 -0.133 0.000 1.029 68 S CA 0.851 59.014 58.200 -0.061 0.000 0.988 68 S CB -0.413 62.755 63.200 -0.053 0.000 0.838 68 S HN 0.575 nan 8.310 nan 0.000 0.462 69 A N 0.171 122.849 122.820 -0.236 0.000 1.897 69 A HA 0.047 4.367 4.320 0.001 0.000 0.215 69 A C 1.255 178.396 177.584 -0.739 0.000 1.181 69 A CA 1.057 52.765 52.037 -0.547 0.000 0.620 69 A CB -0.427 18.102 19.000 -0.786 0.000 0.821 69 A HN 0.580 nan 8.150 nan 0.000 0.443 70 Y N -1.664 118.648 120.300 0.020 0.000 2.612 70 Y HA 0.432 4.982 4.550 0.000 0.000 0.250 70 Y C 1.705 177.618 175.900 0.021 0.000 1.175 70 Y CA -0.168 57.945 58.100 0.023 0.000 1.205 70 Y CB 0.391 38.868 38.460 0.029 0.000 1.201 70 Y HN 0.424 nan 8.280 nan 0.000 0.532 71 G N 0.511 109.357 108.800 0.078 0.000 2.420 71 G HA2 -0.217 3.743 3.960 0.001 0.000 0.221 71 G HA3 -0.217 3.743 3.960 0.001 0.000 0.221 71 G C 0.196 175.131 174.900 0.059 0.000 1.117 71 G CA 0.353 45.490 45.100 0.062 0.000 0.657 71 G HN 0.447 nan 8.290 nan 0.000 0.512 72 Q N -1.891 117.960 119.800 0.084 0.000 2.973 72 Q HA 0.583 4.923 4.340 0.001 0.000 0.313 72 Q C -1.855 174.190 176.000 0.076 0.000 0.860 72 Q CA -0.774 55.067 55.803 0.063 0.000 0.780 72 Q CB 1.481 30.247 28.738 0.047 0.000 1.485 72 Q HN 0.699 nan 8.270 nan 0.000 0.453 73 V N 1.956 121.901 119.914 0.052 0.000 2.376 73 V HA 0.224 4.344 4.120 0.001 0.000 0.287 73 V C -0.469 175.646 176.094 0.035 0.000 1.015 73 V CA -0.331 61.997 62.300 0.047 0.000 0.834 73 V CB 1.307 33.152 31.823 0.037 0.000 1.001 73 V HN 0.811 nan 8.190 nan 0.000 0.428 74 D N 2.715 123.138 120.400 0.038 0.000 2.277 74 D HA 0.104 4.744 4.640 0.001 0.000 0.209 74 D C 0.288 176.620 176.300 0.054 0.000 0.970 74 D CA 1.066 55.095 54.000 0.048 0.000 0.874 74 D CB 1.408 42.244 40.800 0.060 0.000 0.982 74 D HN 0.358 nan 8.370 nan 0.000 0.504 75 V N 1.953 121.875 119.914 0.014 0.000 2.577 75 V HA 0.297 4.418 4.120 0.001 0.000 0.303 75 V C -0.857 175.244 176.094 0.012 0.000 1.042 75 V CA -0.927 61.379 62.300 0.010 0.000 0.872 75 V CB 2.636 34.400 31.823 -0.097 0.000 0.998 75 V HN -0.056 nan 8.190 nan 0.000 0.423 76 L N 6.489 127.740 121.223 0.046 0.000 2.305 76 L HA 0.736 5.077 4.340 0.001 0.000 0.284 76 L C -0.673 176.246 176.870 0.082 0.000 1.013 76 L CA -0.039 54.834 54.840 0.054 0.000 0.819 76 L CB 1.772 43.872 42.059 0.068 0.000 1.227 76 L HN 0.433 nan 8.230 nan 0.000 0.417 77 V N 4.344 124.292 119.914 0.056 0.000 2.284 77 V HA 0.334 4.454 4.120 0.001 0.000 0.274 77 V C 0.342 176.473 176.094 0.061 0.000 1.023 77 V CA -0.373 61.967 62.300 0.067 0.000 0.808 77 V CB 1.022 32.856 31.823 0.017 0.000 1.035 77 V HN 0.850 nan 8.190 nan 0.000 0.445 78 S N 4.326 120.088 115.700 0.103 0.000 2.485 78 S HA 0.177 4.647 4.470 0.001 0.000 0.312 78 S C 0.373 174.987 174.600 0.023 0.000 1.102 78 S CA -0.468 57.734 58.200 0.002 0.000 1.066 78 S CB -0.478 62.636 63.200 -0.143 0.000 1.102 78 S HN 0.772 nan 8.310 nan 0.000 0.519 79 N N 4.823 123.544 118.700 0.035 0.000 2.868 79 N HA 0.123 4.863 4.740 0.001 0.000 0.252 79 N C -0.955 174.653 175.510 0.163 0.000 1.130 79 N CA -0.371 52.739 53.050 0.101 0.000 1.026 79 N CB 0.221 38.749 38.487 0.068 0.000 1.335 79 N HN 0.488 nan 8.380 nan 0.000 0.516 80 D N 2.596 123.104 120.400 0.179 0.000 2.302 80 D HA 0.202 4.842 4.640 0.001 0.000 0.248 80 D C 0.455 176.883 176.300 0.213 0.000 1.094 80 D CA 0.008 54.084 54.000 0.126 0.000 0.897 80 D CB 1.381 42.189 40.800 0.013 0.000 1.200 80 D HN 0.429 nan 8.370 nan 0.000 0.429 81 I N -1.035 119.579 120.570 0.074 0.000 3.074 81 I HA 0.752 4.922 4.170 0.001 0.000 0.310 81 I C -1.414 174.808 176.117 0.175 0.000 1.153 81 I CA -1.249 60.066 61.300 0.026 0.000 0.993 81 I CB 1.836 39.494 38.000 -0.570 0.000 1.237 81 I HN 0.387 nan 8.210 nan 0.000 0.443 82 F N 2.082 122.144 119.950 0.187 0.000 2.688 82 F HA 0.710 5.237 4.527 0.000 0.000 0.308 82 F C -1.440 174.630 175.800 0.449 0.000 1.117 82 F CA -0.475 57.669 58.000 0.239 0.000 0.976 82 F CB 1.871 40.996 39.000 0.209 0.000 1.291 82 F HN 0.831 nan 8.300 nan 0.000 0.439 83 A N 6.397 128.917 122.820 -0.499 0.000 2.540 83 A HA 0.635 4.955 4.320 0.001 0.000 0.340 83 A C -2.782 174.460 177.584 -0.570 0.000 1.424 83 A CA -1.300 50.555 52.037 -0.303 0.000 0.940 83 A CB -0.463 18.403 19.000 -0.223 0.000 1.149 83 A HN 0.417 nan 8.150 nan 0.000 0.505 84 P HA 0.515 nan 4.420 nan 0.000 0.283 84 P C -0.672 176.620 177.300 -0.013 0.000 1.271 84 P CA -0.379 62.734 63.100 0.020 0.000 0.841 84 P CB 1.569 33.439 31.700 0.284 0.000 1.122 85 E N -0.149 120.122 120.200 0.119 0.000 2.221 85 E HA 0.405 4.756 4.350 0.001 0.000 0.268 85 E C -0.881 175.802 176.600 0.137 0.000 0.933 85 E CA -0.690 55.786 56.400 0.127 0.000 0.809 85 E CB 1.106 30.897 29.700 0.151 0.000 1.190 85 E HN 0.313 nan 8.360 nan 0.000 0.406 86 F N 2.279 122.263 119.950 0.056 0.000 2.438 86 F HA 0.191 4.718 4.527 0.000 0.000 0.356 86 F C 0.574 176.297 175.800 -0.128 0.000 1.099 86 F CA 0.218 58.234 58.000 0.027 0.000 1.185 86 F CB 0.748 39.734 39.000 -0.024 0.000 1.115 86 F HN 0.069 nan 8.300 nan 0.000 0.526 87 Q N 4.122 123.806 119.800 -0.195 0.000 2.391 87 Q HA 0.350 4.691 4.340 0.001 0.000 0.279 87 Q C -2.760 172.969 176.000 -0.451 0.000 1.028 87 Q CA -2.177 53.317 55.803 -0.515 0.000 0.836 87 Q CB 2.313 30.362 28.738 -1.149 0.000 1.414 87 Q HN 0.245 nan 8.270 nan 0.000 0.397 88 P HA 0.097 nan 4.420 nan 0.000 0.272 88 P C 0.946 178.166 177.300 -0.135 0.000 1.223 88 P CA -0.321 62.710 63.100 -0.115 0.000 0.784 88 P CB 0.590 32.248 31.700 -0.070 0.000 0.923 89 I N 2.811 123.385 120.570 0.007 0.000 2.248 89 I HA -0.274 3.896 4.170 0.001 0.000 0.248 89 I C 1.406 177.576 176.117 0.088 0.000 1.107 89 I CA 1.966 63.330 61.300 0.108 0.000 1.373 89 I CB -0.661 37.389 38.000 0.084 0.000 1.055 89 I HN 0.387 nan 8.210 nan 0.000 0.418 90 D N -0.696 119.722 120.400 0.030 0.000 2.347 90 D HA -0.152 4.489 4.640 0.001 0.000 0.215 90 D C 1.462 177.775 176.300 0.022 0.000 0.976 90 D CA 0.511 54.530 54.000 0.032 0.000 0.884 90 D CB -0.312 40.499 40.800 0.017 0.000 0.915 90 D HN 0.313 nan 8.370 nan 0.000 0.526 91 K N -0.111 120.271 120.400 -0.029 0.000 2.379 91 K HA 0.079 4.399 4.320 0.001 0.000 0.194 91 K C 0.466 177.060 176.600 -0.009 0.000 1.031 91 K CA -0.196 56.062 56.287 -0.048 0.000 1.037 91 K CB -0.117 32.317 32.500 -0.110 0.000 0.824 91 K HN 0.331 nan 8.250 nan 0.000 0.516 92 Y N 0.575 120.894 120.300 0.032 0.000 2.299 92 Y HA 0.206 4.757 4.550 0.000 0.000 0.335 92 Y C 0.847 176.773 175.900 0.043 0.000 1.287 92 Y CA -0.835 57.290 58.100 0.042 0.000 1.424 92 Y CB 0.742 39.221 38.460 0.032 0.000 1.326 92 Y HN -0.075 nan 8.280 nan 0.000 0.567 93 A N 0.920 123.899 122.820 0.265 0.000 2.325 93 A HA 0.431 4.751 4.320 0.001 0.000 0.333 93 A C 0.593 178.260 177.584 0.137 0.000 1.155 93 A CA -0.698 51.432 52.037 0.156 0.000 0.814 93 A CB 0.864 19.940 19.000 0.127 0.000 1.206 93 A HN 0.691 nan 8.150 nan 0.000 0.482 94 V N 1.687 121.663 119.914 0.104 0.000 2.469 94 V HA -0.225 3.896 4.120 0.001 0.000 0.251 94 V C 3.033 179.182 176.094 0.092 0.000 1.064 94 V CA 2.951 65.310 62.300 0.099 0.000 1.066 94 V CB -1.412 30.457 31.823 0.077 0.000 0.667 94 V HN 1.078 nan 8.190 nan 0.000 0.461 95 E N -0.206 120.041 120.200 0.077 0.000 2.209 95 E HA -0.316 4.034 4.350 0.001 0.000 0.196 95 E C 1.753 178.405 176.600 0.087 0.000 0.993 95 E CA 1.564 58.003 56.400 0.065 0.000 0.819 95 E CB -0.597 29.142 29.700 0.065 0.000 0.745 95 E HN 0.725 nan 8.360 nan 0.000 0.477 96 D N -1.241 119.226 120.400 0.112 0.000 2.178 96 D HA -0.082 4.559 4.640 0.001 0.000 0.202 96 D C 1.634 177.978 176.300 0.072 0.000 0.974 96 D CA 1.057 55.137 54.000 0.134 0.000 0.841 96 D CB -0.216 40.668 40.800 0.140 0.000 0.953 96 D HN 0.549 nan 8.370 nan 0.000 0.478 97 Y N 1.920 122.127 120.300 -0.155 0.000 2.314 97 Y HA 0.032 4.582 4.550 0.000 0.000 0.294 97 Y C 2.131 177.911 175.900 -0.200 0.000 1.119 97 Y CA 0.885 58.854 58.100 -0.218 0.000 1.179 97 Y CB -0.053 38.296 38.460 -0.184 0.000 1.025 97 Y HN -0.193 nan 8.280 nan 0.000 0.541 98 R N -0.492 119.940 120.500 -0.113 0.000 2.091 98 R HA -0.149 4.191 4.340 0.001 0.000 0.238 98 R C 2.478 178.646 176.300 -0.220 0.000 1.136 98 R CA 1.301 57.276 56.100 -0.208 0.000 0.959 98 R CB -1.094 29.146 30.300 -0.100 0.000 0.856 98 R HN 0.467 nan 8.270 nan 0.000 0.437 99 G N 0.848 109.573 108.800 -0.125 0.000 2.440 99 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 99 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 99 G C 1.587 176.111 174.900 -0.626 0.000 1.154 99 G CA 0.918 45.955 45.100 -0.106 0.000 0.767 99 G HN 0.424 nan 8.290 nan 0.000 0.552 100 A N 0.075 122.318 122.820 -0.963 0.000 1.877 100 A HA 0.068 4.389 4.320 0.001 0.000 0.216 100 A C 2.603 179.755 177.584 -0.721 0.000 1.186 100 A CA 1.922 53.137 52.037 -1.371 0.000 0.620 100 A CB -0.644 17.942 19.000 -0.691 0.000 0.822 100 A HN 0.279 nan 8.150 nan 0.000 0.443 101 V N -0.028 119.559 119.914 -0.546 0.000 2.427 101 V HA -0.205 3.916 4.120 0.001 0.000 0.248 101 V C 2.551 178.443 176.094 -0.337 0.000 1.051 101 V CA 2.293 64.325 62.300 -0.447 0.000 1.048 101 V CB -0.690 30.807 31.823 -0.543 0.000 0.666 101 V HN 0.705 nan 8.190 nan 0.000 0.456 102 E N 0.963 120.979 120.200 -0.306 0.000 2.110 102 E HA -0.156 4.194 4.350 0.001 0.000 0.193 102 E C 2.090 178.588 176.600 -0.171 0.000 0.988 102 E CA 1.665 57.944 56.400 -0.202 0.000 0.804 102 E CB -0.378 29.236 29.700 -0.143 0.000 0.745 102 E HN 0.522 nan 8.360 nan 0.000 0.458 103 A N -0.221 122.474 122.820 -0.208 0.000 1.930 103 A HA 0.055 4.375 4.320 0.001 0.000 0.215 103 A C 2.011 179.515 177.584 -0.132 0.000 1.176 103 A CA 0.992 52.963 52.037 -0.111 0.000 0.632 103 A CB -0.191 18.827 19.000 0.030 0.000 0.819 103 A HN 0.307 nan 8.150 nan 0.000 0.445 104 L N -1.913 119.179 121.223 -0.218 0.000 2.590 104 L HA 0.148 4.488 4.340 0.001 0.000 0.227 104 L C 2.183 178.940 176.870 -0.188 0.000 1.099 104 L CA 0.305 55.029 54.840 -0.194 0.000 0.872 104 L CB 0.056 41.958 42.059 -0.262 0.000 1.088 104 L HN 0.391 nan 8.230 nan 0.000 0.479 105 Q N -0.655 119.030 119.800 -0.191 0.000 2.631 105 Q HA 0.145 4.486 4.340 0.001 0.000 0.220 105 Q C 2.088 178.019 176.000 -0.115 0.000 0.819 105 Q CA -0.048 55.666 55.803 -0.148 0.000 0.914 105 Q CB 0.640 29.281 28.738 -0.160 0.000 1.248 105 Q HN 0.170 nan 8.270 nan 0.000 0.629 106 I N 1.518 122.001 120.570 -0.145 0.000 2.226 106 I HA -0.222 3.948 4.170 0.001 0.000 0.245 106 I C 2.396 178.491 176.117 -0.036 0.000 1.100 106 I CA 1.384 62.618 61.300 -0.111 0.000 1.374 106 I CB -0.813 37.102 38.000 -0.142 0.000 1.057 106 I HN 0.175 nan 8.210 nan 0.000 0.413 107 R N 2.284 122.734 120.500 -0.084 0.000 2.070 107 R HA -0.097 4.243 4.340 0.001 0.000 0.233 107 R C -0.585 175.643 176.300 -0.120 0.000 1.137 107 R CA 1.829 57.875 56.100 -0.089 0.000 0.945 107 R CB -1.954 28.282 30.300 -0.108 0.000 0.845 107 R HN 0.211 nan 8.270 nan 0.000 0.430 108 P HA -0.153 nan 4.420 nan 0.000 0.218 108 P C 1.335 178.520 177.300 -0.193 0.000 1.149 108 P CA 1.091 63.934 63.100 -0.428 0.000 0.817 108 P CB -0.268 30.846 31.700 -0.977 0.000 0.785 109 F N 1.625 121.467 119.950 -0.180 0.000 2.102 109 F HA -0.074 4.453 4.527 0.000 0.000 0.298 109 F C 2.409 178.184 175.800 -0.041 0.000 1.105 109 F CA 1.657 59.629 58.000 -0.046 0.000 1.239 109 F CB -0.888 38.084 39.000 -0.047 0.000 0.991 109 F HN -0.090 nan 8.300 nan 0.000 0.474 110 A N 0.619 123.572 122.820 0.222 0.000 1.908 110 A HA -0.162 4.159 4.320 0.001 0.000 0.218 110 A C 2.281 179.859 177.584 -0.010 0.000 1.181 110 A CA 1.922 54.029 52.037 0.117 0.000 0.627 110 A CB -1.225 17.816 19.000 0.068 0.000 0.818 110 A HN 0.506 nan 8.150 nan 0.000 0.445 111 L N -0.701 120.496 121.223 -0.043 0.000 2.017 111 L HA -0.162 4.178 4.340 0.001 0.000 0.208 111 L C 2.538 179.377 176.870 -0.053 0.000 1.073 111 L CA 1.172 55.980 54.840 -0.054 0.000 0.745 111 L CB -0.528 41.490 42.059 -0.068 0.000 0.894 111 L HN 0.253 nan 8.230 nan 0.000 0.432 112 V N 0.003 119.880 119.914 -0.063 0.000 2.358 112 V HA -0.288 3.832 4.120 0.001 0.000 0.246 112 V C 2.303 178.285 176.094 -0.186 0.000 1.047 112 V CA 1.994 64.240 62.300 -0.089 0.000 1.035 112 V CB -0.817 30.968 31.823 -0.063 0.000 0.658 112 V HN 0.587 nan 8.190 nan 0.000 0.452 113 N N 0.650 119.178 118.700 -0.287 0.000 2.205 113 N HA -0.196 4.545 4.740 0.001 0.000 0.186 113 N C 1.706 177.140 175.510 -0.127 0.000 1.015 113 N CA 1.705 54.597 53.050 -0.264 0.000 0.862 113 N CB 0.056 38.402 38.487 -0.234 0.000 0.986 113 N HN 0.493 nan 8.380 nan 0.000 0.429 114 A N 0.087 122.855 122.820 -0.087 0.000 2.021 114 A HA 0.069 4.390 4.320 0.001 0.000 0.216 114 A C 2.038 179.590 177.584 -0.053 0.000 1.163 114 A CA 0.547 52.552 52.037 -0.053 0.000 0.676 114 A CB -0.128 18.853 19.000 -0.032 0.000 0.818 114 A HN 0.222 nan 8.150 nan 0.000 0.453 115 V N -1.023 118.855 119.914 -0.060 0.000 3.644 115 V HA 0.228 4.348 4.120 0.001 0.000 0.267 115 V C 2.403 178.453 176.094 -0.074 0.000 1.277 115 V CA 1.209 63.479 62.300 -0.050 0.000 1.096 115 V CB -0.018 31.787 31.823 -0.029 0.000 0.828 115 V HN 0.524 nan 8.190 nan 0.000 0.446 116 A N 0.870 123.627 122.820 -0.105 0.000 1.908 116 A HA -0.223 4.098 4.320 0.001 0.000 0.218 116 A C 2.518 180.006 177.584 -0.159 0.000 1.181 116 A CA 2.613 54.566 52.037 -0.141 0.000 0.627 116 A CB -0.895 17.999 19.000 -0.176 0.000 0.818 116 A HN 0.823 nan 8.150 nan 0.000 0.445 117 S N 0.610 116.227 115.700 -0.137 0.000 2.368 117 S HA -0.306 4.164 4.470 0.001 0.000 0.225 117 S C 2.076 176.610 174.600 -0.111 0.000 1.030 117 S CA 1.469 59.585 58.200 -0.139 0.000 0.999 117 S CB -0.801 62.337 63.200 -0.103 0.000 0.844 117 S HN 0.854 nan 8.310 nan 0.000 0.459 118 Q N 0.887 120.641 119.800 -0.077 0.000 2.119 118 Q HA -0.000 4.340 4.340 0.001 0.000 0.201 118 Q C 2.245 178.213 176.000 -0.053 0.000 0.972 118 Q CA 1.348 57.120 55.803 -0.051 0.000 0.847 118 Q CB -0.602 28.119 28.738 -0.029 0.000 0.903 118 Q HN 0.525 nan 8.270 nan 0.000 0.433 119 M N 0.654 120.213 119.600 -0.069 0.000 2.132 119 M HA -0.092 4.388 4.480 0.001 0.000 0.263 119 M C 2.049 178.303 176.300 -0.076 0.000 1.065 119 M CA 1.655 56.918 55.300 -0.062 0.000 1.122 119 M CB -0.088 32.468 32.600 -0.073 0.000 1.365 119 M HN 0.163 nan 8.290 nan 0.000 0.411 120 K N 0.494 120.798 120.400 -0.159 0.000 2.057 120 K HA -0.116 4.204 4.320 0.001 0.000 0.206 120 K C 1.921 178.476 176.600 -0.075 0.000 1.050 120 K CA 1.221 57.358 56.287 -0.249 0.000 0.935 120 K CB -0.084 32.019 32.500 -0.662 0.000 0.715 120 K HN 0.271 nan 8.250 nan 0.000 0.439 121 K N 0.725 121.081 120.400 -0.073 0.000 2.103 121 K HA -0.180 4.140 4.320 0.001 0.000 0.207 121 K C 2.006 178.619 176.600 0.021 0.000 1.048 121 K CA 1.615 57.894 56.287 -0.013 0.000 0.930 121 K CB -0.068 32.416 32.500 -0.025 0.000 0.716 121 K HN 0.234 nan 8.250 nan 0.000 0.444 122 R N 0.750 121.258 120.500 0.013 0.000 2.334 122 R HA 0.136 4.476 4.340 0.001 0.000 0.216 122 R C -0.221 176.100 176.300 0.035 0.000 0.905 122 R CA 0.013 56.127 56.100 0.023 0.000 1.064 122 R CB 0.009 30.318 30.300 0.014 0.000 1.046 122 R HN -0.115 nan 8.270 nan 0.000 0.508 123 K N 1.624 122.058 120.400 0.057 0.000 3.244 123 K HA -0.174 4.147 4.320 0.001 0.000 0.270 123 K C -1.113 175.502 176.600 0.025 0.000 1.016 123 K CA 0.977 57.308 56.287 0.075 0.000 0.754 123 K CB -1.524 31.018 32.500 0.070 0.000 1.326 123 K HN 0.683 nan 8.250 nan 0.000 0.465 124 S N -1.501 114.201 115.700 0.003 0.000 2.542 124 S HA 0.814 5.284 4.470 0.001 0.000 0.276 124 S C -0.333 174.246 174.600 -0.036 0.000 1.148 124 S CA -0.201 57.986 58.200 -0.020 0.000 0.886 124 S CB 2.612 65.820 63.200 0.013 0.000 1.109 124 S HN 0.901 nan 8.310 nan 0.000 0.458 125 G N 1.326 110.074 108.800 -0.087 0.000 2.350 125 G HA2 0.462 4.423 3.960 0.001 0.000 0.305 125 G HA3 0.462 4.423 3.960 0.001 0.000 0.305 125 G C -2.261 172.513 174.900 -0.210 0.000 1.479 125 G CA -0.911 44.159 45.100 -0.049 0.000 0.949 125 G HN 1.034 nan 8.290 nan 0.000 0.651 126 H N -0.982 118.084 119.070 -0.008 0.000 2.771 126 H HA 0.707 5.263 4.556 0.000 0.000 0.361 126 H C -0.286 175.048 175.328 0.010 0.000 1.108 126 H CA -0.475 55.582 56.048 0.016 0.000 1.201 126 H CB 1.944 31.741 29.762 0.057 0.000 1.681 126 H HN 0.524 nan 8.280 nan 0.000 0.534 127 I N 4.165 124.787 120.570 0.087 0.000 2.436 127 I HA 0.331 4.502 4.170 0.001 0.000 0.289 127 I C -0.853 175.316 176.117 0.087 0.000 1.010 127 I CA -0.626 60.702 61.300 0.045 0.000 1.098 127 I CB 1.544 39.493 38.000 -0.084 0.000 1.266 127 I HN 0.371 nan 8.210 nan 0.000 0.434 128 I N 6.476 127.146 120.570 0.166 0.000 2.478 128 I HA 0.395 4.565 4.170 0.001 0.000 0.287 128 I C -0.634 175.702 176.117 0.366 0.000 1.042 128 I CA -0.338 61.089 61.300 0.211 0.000 1.067 128 I CB 1.624 39.716 38.000 0.153 0.000 1.233 128 I HN 0.411 nan 8.210 nan 0.000 0.431 129 F N 5.513 125.514 119.950 0.085 0.000 2.420 129 F HA 0.466 4.994 4.527 0.001 0.000 0.342 129 F C 0.340 176.179 175.800 0.064 0.000 1.113 129 F CA -1.103 56.935 58.000 0.063 0.000 1.059 129 F CB 2.255 41.291 39.000 0.060 0.000 1.128 129 F HN 0.146 nan 8.300 nan 0.000 0.475 130 I N 3.627 124.332 120.570 0.226 0.000 2.307 130 I HA 0.134 4.304 4.170 0.001 0.000 0.289 130 I C 0.697 176.976 176.117 0.270 0.000 1.021 130 I CA -0.081 61.298 61.300 0.131 0.000 1.224 130 I CB 0.583 38.548 38.000 -0.057 0.000 1.376 130 I HN 0.677 nan 8.210 nan 0.000 0.470 131 T N 2.208 116.934 114.554 0.285 0.000 2.281 131 T HA 0.474 4.824 4.350 0.001 0.000 0.180 131 T C 0.452 175.390 174.700 0.396 0.000 0.683 131 T CA -0.343 61.938 62.100 0.302 0.000 1.735 131 T CB 1.160 70.164 68.868 0.226 0.000 3.036 131 T HN 0.456 nan 8.240 nan 0.000 0.399 132 S N -1.518 114.381 115.700 0.332 0.000 2.565 132 S HA 0.604 5.074 4.470 0.001 0.000 0.274 132 S C -0.148 174.711 174.600 0.431 0.000 1.144 132 S CA -0.155 58.257 58.200 0.353 0.000 0.849 132 S CB 1.111 64.462 63.200 0.251 0.000 1.103 132 S HN 1.067 nan 8.310 nan 0.000 0.455 133 A N 1.665 124.704 122.820 0.366 0.000 2.275 133 A HA 0.205 4.525 4.320 0.001 0.000 0.212 133 A C 1.801 179.484 177.584 0.165 0.000 1.201 133 A CA 1.135 53.413 52.037 0.401 0.000 0.843 133 A CB -1.021 18.174 19.000 0.324 0.000 0.873 133 A HN 1.235 nan 8.150 nan 0.000 0.492 134 T N -1.449 113.150 114.554 0.075 0.000 2.803 134 T HA -0.089 4.262 4.350 0.001 0.000 0.269 134 T C -0.411 174.293 174.700 0.007 0.000 1.052 134 T CA 1.511 63.578 62.100 -0.056 0.000 1.136 134 T CB -1.407 67.428 68.868 -0.056 0.000 0.864 134 T HN 0.329 nan 8.240 nan 0.000 0.467 135 P HA 0.044 nan 4.420 nan 0.000 0.220 135 P C 1.165 178.425 177.300 -0.067 0.000 1.148 135 P CA 0.487 63.622 63.100 0.058 0.000 0.803 135 P CB -0.266 31.548 31.700 0.190 0.000 0.782 136 F N 0.233 119.952 119.950 -0.385 0.000 2.186 136 F HA 0.124 4.652 4.527 0.000 0.000 0.299 136 F C 1.126 176.710 175.800 -0.360 0.000 1.090 136 F CA 1.460 59.102 58.000 -0.597 0.000 1.307 136 F CB -0.168 38.112 39.000 -1.199 0.000 1.019 136 F HN -0.165 nan 8.300 nan 0.000 0.489 137 G N 1.221 109.939 108.800 -0.136 0.000 3.446 137 G HA2 0.378 4.339 3.960 0.001 0.000 0.314 137 G HA3 0.378 4.339 3.960 0.001 0.000 0.314 137 G C -3.006 171.806 174.900 -0.148 0.000 1.539 137 G CA -0.948 44.021 45.100 -0.219 0.000 0.848 137 G HN -0.104 nan 8.290 nan 0.000 0.488 138 P HA 0.098 nan 4.420 nan 0.000 0.268 138 P C -0.022 177.330 177.300 0.086 0.000 1.204 138 P CA -0.140 62.939 63.100 -0.034 0.000 0.768 138 P CB 0.731 32.442 31.700 0.019 0.000 0.842 139 W N 2.742 124.179 121.300 0.228 0.000 2.283 139 W HA 0.325 4.986 4.660 0.000 0.000 0.341 139 W C 0.875 177.523 176.519 0.215 0.000 1.206 139 W CA -0.432 57.063 57.345 0.250 0.000 1.294 139 W CB 0.318 29.998 29.460 0.367 0.000 1.154 139 W HN 0.298 nan 8.180 nan 0.000 0.613 140 K N 1.471 122.127 120.400 0.427 0.000 2.326 140 K HA 0.008 4.328 4.320 0.001 0.000 0.275 140 K C 0.310 177.114 176.600 0.339 0.000 1.018 140 K CA 0.406 56.862 56.287 0.282 0.000 0.962 140 K CB 0.360 32.970 32.500 0.184 0.000 0.953 140 K HN 0.634 nan 8.250 nan 0.000 0.475 141 E N 1.232 121.593 120.200 0.269 0.000 2.759 141 E HA -0.201 4.150 4.350 0.001 0.000 0.280 141 E C -0.616 176.192 176.600 0.347 0.000 1.009 141 E CA 0.473 57.037 56.400 0.274 0.000 0.849 141 E CB -0.978 28.861 29.700 0.232 0.000 1.415 141 E HN 0.441 nan 8.360 nan 0.000 0.412 142 L N -0.340 121.062 121.223 0.298 0.000 3.165 142 L HA 0.186 4.526 4.340 0.001 0.000 0.327 142 L C 1.364 178.346 176.870 0.187 0.000 1.294 142 L CA 0.728 55.663 54.840 0.158 0.000 0.838 142 L CB 0.560 42.608 42.059 -0.019 0.000 1.274 142 L HN 0.164 nan 8.230 nan 0.000 0.590 143 S N -2.608 113.213 115.700 0.202 0.000 2.399 143 S HA -0.197 4.273 4.470 0.001 0.000 0.231 143 S C 1.812 176.352 174.600 -0.100 0.000 1.022 143 S CA 1.605 59.837 58.200 0.054 0.000 0.983 143 S CB -0.803 62.414 63.200 0.028 0.000 0.803 143 S HN 0.648 nan 8.310 nan 0.000 0.480 144 T N -0.520 113.908 114.554 -0.209 0.000 2.614 144 T HA -0.179 4.171 4.350 0.001 0.000 0.263 144 T C 1.695 176.428 174.700 0.055 0.000 1.055 144 T CA 1.269 63.222 62.100 -0.245 0.000 1.162 144 T CB -1.220 67.424 68.868 -0.374 0.000 0.863 144 T HN 0.428 nan 8.240 nan 0.000 0.414 145 Y N 2.496 122.779 120.300 -0.028 0.000 2.128 145 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 145 Y C 2.722 178.624 175.900 0.002 0.000 1.154 145 Y CA 2.094 60.196 58.100 0.004 0.000 1.149 145 Y CB -0.916 37.553 38.460 0.016 0.000 0.976 145 Y HN 0.258 nan 8.280 nan 0.000 0.505 146 T N -0.392 114.286 114.554 0.207 0.000 2.708 146 T HA -0.208 4.142 4.350 0.001 0.000 0.266 146 T C 2.103 176.825 174.700 0.036 0.000 1.037 146 T CA 1.958 64.132 62.100 0.124 0.000 1.146 146 T CB -0.643 68.308 68.868 0.137 0.000 0.865 146 T HN 0.591 nan 8.240 nan 0.000 0.435 147 S N 1.853 117.580 115.700 0.045 0.000 2.406 147 S HA 0.120 4.590 4.470 0.001 0.000 0.228 147 S C 2.424 177.055 174.600 0.053 0.000 1.020 147 S CA 0.740 58.978 58.200 0.064 0.000 0.965 147 S CB -0.547 62.704 63.200 0.085 0.000 0.798 147 S HN 0.492 nan 8.310 nan 0.000 0.488 148 A N 2.586 125.417 122.820 0.018 0.000 1.930 148 A HA 0.010 4.330 4.320 0.001 0.000 0.217 148 A C 2.354 179.861 177.584 -0.128 0.000 1.175 148 A CA 0.954 52.936 52.037 -0.091 0.000 0.627 148 A CB -0.467 18.413 19.000 -0.201 0.000 0.815 148 A HN 0.352 nan 8.150 nan 0.000 0.443 149 R N -0.230 120.161 120.500 -0.183 0.000 2.096 149 R HA -0.037 4.304 4.340 0.001 0.000 0.235 149 R C 2.355 178.672 176.300 0.029 0.000 1.127 149 R CA 1.354 57.379 56.100 -0.124 0.000 0.968 149 R CB -1.164 29.032 30.300 -0.174 0.000 0.861 149 R HN 0.531 nan 8.270 nan 0.000 0.440 150 A N 0.469 123.321 122.820 0.052 0.000 1.930 150 A HA -0.042 4.279 4.320 0.001 0.000 0.217 150 A C 2.408 180.044 177.584 0.087 0.000 1.175 150 A CA 1.710 53.812 52.037 0.108 0.000 0.627 150 A CB -0.965 18.093 19.000 0.097 0.000 0.815 150 A HN 0.402 nan 8.150 nan 0.000 0.443 151 G N -0.424 108.403 108.800 0.046 0.000 2.418 151 G HA2 -0.012 3.948 3.960 0.001 0.000 0.217 151 G HA3 -0.012 3.948 3.960 0.001 0.000 0.217 151 G C 1.711 176.654 174.900 0.071 0.000 1.158 151 G CA 1.420 46.542 45.100 0.038 0.000 0.771 151 G HN 0.787 nan 8.290 nan 0.000 0.545 152 A N -0.185 122.676 122.820 0.068 0.000 1.930 152 A HA -0.024 4.296 4.320 0.001 0.000 0.217 152 A C 2.563 180.295 177.584 0.248 0.000 1.175 152 A CA 1.676 53.799 52.037 0.144 0.000 0.627 152 A CB -0.893 18.145 19.000 0.062 0.000 0.815 152 A HN 0.414 nan 8.150 nan 0.000 0.443 153 C N -1.162 118.242 119.300 0.174 0.000 2.429 153 C HA -0.073 4.387 4.460 0.001 0.000 0.277 153 C C 3.006 178.050 174.990 0.091 0.000 1.262 153 C CA 1.615 60.717 59.018 0.139 0.000 1.733 153 C CB -1.377 26.449 27.740 0.142 0.000 2.010 153 C HN 0.630 nan 8.230 nan 0.000 0.483 154 T N 0.921 115.533 114.554 0.097 0.000 2.951 154 T HA -0.071 4.279 4.350 0.001 0.000 0.268 154 T C 1.772 176.510 174.700 0.063 0.000 1.073 154 T CA 0.662 62.801 62.100 0.064 0.000 1.134 154 T CB -0.243 68.664 68.868 0.065 0.000 0.884 154 T HN 0.465 nan 8.240 nan 0.000 0.479 155 L N 0.767 122.065 121.223 0.125 0.000 2.017 155 L HA -0.141 4.199 4.340 0.001 0.000 0.208 155 L C 2.819 179.725 176.870 0.059 0.000 1.073 155 L CA 1.670 56.612 54.840 0.169 0.000 0.745 155 L CB -0.663 41.600 42.059 0.339 0.000 0.894 155 L HN 0.284 nan 8.230 nan 0.000 0.432 156 A N -0.073 122.734 122.820 -0.021 0.000 1.877 156 A HA -0.296 4.024 4.320 0.001 0.000 0.216 156 A C 2.096 179.544 177.584 -0.228 0.000 1.186 156 A CA 2.039 53.869 52.037 -0.344 0.000 0.620 156 A CB -0.999 17.756 19.000 -0.408 0.000 0.822 156 A HN 0.638 nan 8.150 nan 0.000 0.443 157 N N 0.338 118.960 118.700 -0.130 0.000 2.120 157 N HA -0.161 4.580 4.740 0.001 0.000 0.188 157 N C 1.926 177.372 175.510 -0.106 0.000 1.024 157 N CA 1.587 54.564 53.050 -0.122 0.000 0.852 157 N CB -0.226 38.216 38.487 -0.076 0.000 1.003 157 N HN 0.376 nan 8.380 nan 0.000 0.424 158 A N 1.534 124.316 122.820 -0.064 0.000 1.898 158 A HA -0.034 4.286 4.320 0.001 0.000 0.216 158 A C 2.424 179.966 177.584 -0.070 0.000 1.181 158 A CA 0.711 52.721 52.037 -0.045 0.000 0.620 158 A CB -0.653 18.347 19.000 -0.001 0.000 0.819 158 A HN 0.333 nan 8.150 nan 0.000 0.442 159 L N 0.589 121.754 121.223 -0.097 0.000 2.131 159 L HA -0.189 4.152 4.340 0.001 0.000 0.210 159 L C 2.999 179.774 176.870 -0.157 0.000 1.092 159 L CA 1.489 56.253 54.840 -0.127 0.000 0.759 159 L CB -0.496 41.458 42.059 -0.175 0.000 0.903 159 L HN 0.640 nan 8.230 nan 0.000 0.435 160 S N -0.503 115.078 115.700 -0.198 0.000 2.399 160 S HA -0.169 4.301 4.470 0.001 0.000 0.231 160 S C 1.956 176.460 174.600 -0.161 0.000 1.022 160 S CA 0.699 58.764 58.200 -0.224 0.000 0.983 160 S CB -0.210 62.827 63.200 -0.273 0.000 0.803 160 S HN 0.297 nan 8.310 nan 0.000 0.480 161 K N 1.954 122.281 120.400 -0.122 0.000 2.097 161 K HA -0.097 4.224 4.320 0.001 0.000 0.206 161 K C 2.302 178.864 176.600 -0.063 0.000 1.049 161 K CA 1.801 58.033 56.287 -0.091 0.000 0.933 161 K CB -0.443 32.017 32.500 -0.068 0.000 0.717 161 K HN 0.944 nan 8.250 nan 0.000 0.442 162 E N 0.344 120.518 120.200 -0.043 0.000 2.216 162 E HA 0.016 4.366 4.350 0.001 0.000 0.192 162 E C 1.940 178.584 176.600 0.074 0.000 0.973 162 E CA 0.156 56.562 56.400 0.011 0.000 0.851 162 E CB -0.266 29.443 29.700 0.014 0.000 0.804 162 E HN 0.096 nan 8.360 nan 0.000 0.477 163 L N 1.203 122.433 121.223 0.012 0.000 2.418 163 L HA 0.166 4.506 4.340 0.001 0.000 0.218 163 L C 2.458 179.349 176.870 0.035 0.000 1.125 163 L CA 0.595 55.469 54.840 0.058 0.000 0.835 163 L CB -0.266 41.750 42.059 -0.071 0.000 0.953 163 L HN 0.314 nan 8.230 nan 0.000 0.454 164 G N 0.356 109.123 108.800 -0.056 0.000 2.422 164 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 164 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 164 G C 1.597 176.437 174.900 -0.100 0.000 1.146 164 G CA 1.081 46.122 45.100 -0.099 0.000 0.769 164 G HN 0.484 nan 8.290 nan 0.000 0.547 165 E N 0.034 120.152 120.200 -0.137 0.000 2.265 165 E HA -0.085 4.265 4.350 0.001 0.000 0.196 165 E C 1.722 178.048 176.600 -0.457 0.000 0.996 165 E CA 1.001 57.214 56.400 -0.312 0.000 0.832 165 E CB -0.698 28.742 29.700 -0.434 0.000 0.756 165 E HN 0.703 nan 8.360 nan 0.000 0.491 166 Y N -0.612 119.643 120.300 -0.076 0.000 2.524 166 Y HA 0.291 4.842 4.550 0.001 0.000 0.266 166 Y C 0.966 176.815 175.900 -0.085 0.000 1.180 166 Y CA -0.230 57.827 58.100 -0.072 0.000 1.244 166 Y CB 0.055 38.470 38.460 -0.075 0.000 1.125 166 Y HN 0.260 nan 8.280 nan 0.000 0.524 167 N N 1.090 119.781 118.700 -0.016 0.000 2.758 167 N HA -0.216 4.525 4.740 0.001 0.000 0.248 167 N C -1.259 174.187 175.510 -0.106 0.000 1.076 167 N CA 0.436 53.455 53.050 -0.053 0.000 0.696 167 N CB -1.362 37.104 38.487 -0.035 0.000 0.979 167 N HN 0.427 nan 8.380 nan 0.000 0.550 168 I N 0.356 120.857 120.570 -0.116 0.000 2.390 168 I HA 0.368 4.538 4.170 0.001 0.000 0.283 168 I C -2.215 173.740 176.117 -0.270 0.000 1.016 168 I CA -1.886 59.292 61.300 -0.202 0.000 1.151 168 I CB 1.755 39.677 38.000 -0.130 0.000 1.293 168 I HN -0.058 nan 8.210 nan 0.000 0.458 169 P HA 0.255 nan 4.420 nan 0.000 0.278 169 P C -0.916 176.028 177.300 -0.592 0.000 1.238 169 P CA -0.284 62.524 63.100 -0.485 0.000 0.794 169 P CB 1.242 32.730 31.700 -0.354 0.000 0.955 170 V N 3.765 123.195 119.914 -0.807 0.000 2.588 170 V HA 0.542 4.662 4.120 0.001 0.000 0.304 170 V C -0.555 175.065 176.094 -0.789 0.000 1.042 170 V CA -0.290 61.623 62.300 -0.645 0.000 0.877 170 V CB 0.980 32.521 31.823 -0.470 0.000 0.996 170 V HN 0.394 nan 8.190 nan 0.000 0.425 171 F N 1.761 121.629 119.950 -0.136 0.000 2.620 171 F HA 0.910 5.437 4.527 0.000 0.000 0.320 171 F C 0.207 175.967 175.800 -0.066 0.000 1.069 171 F CA -0.947 57.038 58.000 -0.025 0.000 0.953 171 F CB 2.140 41.262 39.000 0.203 0.000 1.322 171 F HN 0.564 nan 8.300 nan 0.000 0.479 172 A N 1.598 124.557 122.820 0.232 0.000 2.374 172 A HA 0.851 5.171 4.320 0.001 0.000 0.305 172 A C -1.625 176.081 177.584 0.203 0.000 1.053 172 A CA -0.521 51.614 52.037 0.164 0.000 0.726 172 A CB 0.854 19.892 19.000 0.063 0.000 1.229 172 A HN 0.541 nan 8.150 nan 0.000 0.431 173 I N 2.045 122.717 120.570 0.170 0.000 2.382 173 I HA 0.477 4.647 4.170 0.001 0.000 0.285 173 I C 0.772 176.960 176.117 0.119 0.000 1.007 173 I CA -0.439 60.934 61.300 0.122 0.000 1.142 173 I CB 1.863 39.871 38.000 0.013 0.000 1.289 173 I HN 0.682 nan 8.210 nan 0.000 0.453 174 G N 7.613 116.489 108.800 0.126 0.000 2.504 174 G HA2 0.680 4.640 3.960 0.001 0.000 0.326 174 G HA3 0.680 4.640 3.960 0.001 0.000 0.326 174 G C -2.893 172.206 174.900 0.331 0.000 1.073 174 G CA -1.131 44.139 45.100 0.284 0.000 1.030 174 G HN 0.273 nan 8.290 nan 0.000 0.448 175 P HA 0.428 nan 4.420 nan 0.000 0.283 175 P C -0.750 176.679 177.300 0.214 0.000 1.278 175 P CA -1.079 62.162 63.100 0.234 0.000 0.834 175 P CB 1.802 33.611 31.700 0.181 0.000 1.150 176 N N -0.750 117.997 118.700 0.078 0.000 2.504 176 N HA 0.216 4.956 4.740 0.001 0.000 0.268 176 N C -1.227 174.145 175.510 -0.230 0.000 1.184 176 N CA -0.446 52.512 53.050 -0.153 0.000 0.875 176 N CB 0.462 38.647 38.487 -0.503 0.000 1.630 176 N HN 0.426 nan 8.380 nan 0.000 0.486 177 Y N -0.864 119.036 120.300 -0.667 0.000 3.825 177 Y HA -0.262 4.289 4.550 0.001 0.000 0.221 177 Y C 0.030 175.618 175.900 -0.520 0.000 1.195 177 Y CA 0.155 57.547 58.100 -1.180 0.000 1.699 177 Y CB -1.200 36.858 38.460 -0.671 0.000 1.531 177 Y HN 0.432 nan 8.280 nan 0.000 0.640 178 L N 1.382 122.545 121.223 -0.101 0.000 2.278 178 L HA 0.294 4.634 4.340 0.001 0.000 0.287 178 L C 0.717 177.747 176.870 0.266 0.000 1.072 178 L CA -0.439 54.486 54.840 0.140 0.000 0.819 178 L CB 0.306 42.505 42.059 0.234 0.000 1.176 178 L HN 0.273 nan 8.230 nan 0.000 0.435 179 H N 3.316 122.459 119.070 0.122 0.000 3.107 179 H HA 0.006 4.562 4.556 0.001 0.000 0.301 179 H C 0.488 175.942 175.328 0.210 0.000 0.981 179 H CA 0.520 56.676 56.048 0.180 0.000 1.443 179 H CB 0.920 30.767 29.762 0.142 0.000 1.479 179 H HN 0.903 nan 8.280 nan 0.000 0.564 180 S N 2.731 118.550 115.700 0.198 0.000 2.554 180 S HA 0.085 4.556 4.470 0.001 0.000 0.226 180 S C 0.671 175.230 174.600 -0.067 0.000 0.980 180 S CA 0.058 58.316 58.200 0.096 0.000 0.939 180 S CB 0.402 63.742 63.200 0.234 0.000 0.832 180 S HN 0.935 nan 8.310 nan 0.000 0.486 181 E N 1.342 121.324 120.200 -0.364 0.000 3.247 181 E HA -0.282 4.068 4.350 0.001 0.000 0.424 181 E C -0.055 176.565 176.600 0.034 0.000 1.544 181 E CA 1.922 58.174 56.400 -0.247 0.000 1.208 181 E CB -1.518 28.035 29.700 -0.245 0.000 1.473 181 E HN 0.447 nan 8.360 nan 0.000 0.472 182 D N 0.318 120.738 120.400 0.034 0.000 2.348 182 D HA 0.053 4.693 4.640 0.001 0.000 0.211 182 D C 0.508 176.857 176.300 0.081 0.000 0.998 182 D CA 0.474 54.513 54.000 0.066 0.000 0.873 182 D CB 0.250 41.085 40.800 0.058 0.000 0.925 182 D HN 0.051 nan 8.370 nan 0.000 0.524 183 S N 1.819 117.579 115.700 0.099 0.000 2.545 183 S HA 0.141 4.612 4.470 0.001 0.000 0.275 183 S C -1.588 173.070 174.600 0.096 0.000 1.299 183 S CA -1.312 56.997 58.200 0.181 0.000 1.048 183 S CB 1.601 64.966 63.200 0.274 0.000 0.938 183 S HN -0.104 nan 8.310 nan 0.000 0.496 184 P HA 0.008 nan 4.420 nan 0.000 0.237 184 P C -0.699 176.316 177.300 -0.475 0.000 1.178 184 P CA 0.573 63.515 63.100 -0.263 0.000 0.766 184 P CB -0.162 31.279 31.700 -0.431 0.000 0.876 185 Y N -0.381 119.710 120.300 -0.348 0.000 2.593 185 Y HA 0.351 4.902 4.550 0.000 0.000 0.331 185 Y C 0.723 176.330 175.900 -0.488 0.000 0.986 185 Y CA -0.594 56.897 58.100 -1.015 0.000 1.262 185 Y CB 0.155 37.859 38.460 -1.259 0.000 1.098 185 Y HN -0.220 nan 8.280 nan 0.000 0.506 186 F N 0.056 120.095 119.950 0.148 0.000 2.856 186 F HA 0.288 4.815 4.527 0.001 0.000 0.338 186 F C -0.649 174.880 175.800 -0.452 0.000 1.100 186 F CA -0.668 57.221 58.000 -0.184 0.000 1.150 186 F CB 0.516 39.321 39.000 -0.325 0.000 1.101 186 F HN 0.304 nan 8.300 nan 0.000 0.548 187 Y N 2.309 122.692 120.300 0.139 0.000 2.535 187 Y HA 0.332 4.883 4.550 0.001 0.000 0.351 187 Y C -2.547 173.554 175.900 0.335 0.000 1.050 187 Y CA -3.026 55.068 58.100 -0.010 0.000 1.168 187 Y CB 0.303 38.601 38.460 -0.271 0.000 1.116 187 Y HN -0.179 nan 8.280 nan 0.000 0.654 188 P HA 0.028 nan 4.420 nan 0.000 0.272 188 P C 0.753 178.355 177.300 0.504 0.000 1.230 188 P CA 0.148 63.487 63.100 0.398 0.000 0.788 188 P CB 1.684 33.523 31.700 0.232 0.000 0.949 189 T N -0.247 114.571 114.554 0.440 0.000 2.665 189 T HA -0.134 4.216 4.350 0.001 0.000 0.268 189 T C 0.638 175.463 174.700 0.209 0.000 1.035 189 T CA 1.566 63.906 62.100 0.399 0.000 1.151 189 T CB -0.341 68.730 68.868 0.338 0.000 0.862 189 T HN 0.541 nan 8.240 nan 0.000 0.438 190 E N 1.718 121.996 120.200 0.130 0.000 2.134 190 E HA 0.206 4.556 4.350 0.001 0.000 0.278 190 E C -2.013 174.550 176.600 -0.061 0.000 0.959 190 E CA -2.234 54.164 56.400 -0.004 0.000 0.783 190 E CB 1.501 31.192 29.700 -0.015 0.000 1.095 190 E HN 0.273 nan 8.360 nan 0.000 0.399 191 P HA 0.086 nan 4.420 nan 0.000 0.275 191 P C 0.488 177.502 177.300 -0.475 0.000 1.310 191 P CA -0.059 62.728 63.100 -0.522 0.000 0.904 191 P CB 0.152 31.258 31.700 -0.990 0.000 1.381 192 W N 1.646 122.945 121.300 -0.002 0.000 2.387 192 W HA 0.012 4.673 4.660 0.000 0.000 0.272 192 W C 2.082 178.664 176.519 0.105 0.000 1.224 192 W CA 0.886 58.330 57.345 0.164 0.000 1.210 192 W CB -0.425 29.230 29.460 0.325 0.000 1.125 192 W HN -0.015 nan 8.180 nan 0.000 0.572 193 K N -1.220 119.297 120.400 0.195 0.000 2.380 193 K HA 0.080 4.401 4.320 0.001 0.000 0.198 193 K C 1.777 178.410 176.600 0.054 0.000 1.070 193 K CA 1.207 57.550 56.287 0.094 0.000 1.040 193 K CB 0.394 32.897 32.500 0.005 0.000 0.903 193 K HN 0.102 nan 8.250 nan 0.000 0.549 194 T N -2.415 112.152 114.554 0.023 0.000 3.000 194 T HA 0.065 4.415 4.350 0.001 0.000 0.248 194 T C 0.654 175.341 174.700 -0.022 0.000 1.034 194 T CA -0.140 61.959 62.100 -0.002 0.000 1.060 194 T CB -0.052 68.807 68.868 -0.015 0.000 0.983 194 T HN -0.046 nan 8.240 nan 0.000 0.482 195 N N 2.399 121.061 118.700 -0.064 0.000 2.419 195 N HA 0.202 4.942 4.740 0.001 0.000 0.264 195 N C -2.110 173.430 175.510 0.050 0.000 1.031 195 N CA -1.924 51.102 53.050 -0.040 0.000 0.951 195 N CB 1.905 40.308 38.487 -0.141 0.000 1.101 195 N HN -0.073 nan 8.380 nan 0.000 0.488 196 P HA -0.169 nan 4.420 nan 0.000 0.216 196 P C 0.497 177.839 177.300 0.070 0.000 1.154 196 P CA 1.386 64.518 63.100 0.053 0.000 0.865 196 P CB 0.366 32.085 31.700 0.030 0.000 0.789 197 E N -1.767 118.473 120.200 0.066 0.000 2.051 197 E HA -0.204 4.146 4.350 0.001 0.000 0.192 197 E C 1.961 178.563 176.600 0.005 0.000 0.991 197 E CA 1.405 57.813 56.400 0.013 0.000 0.799 197 E CB -0.915 28.751 29.700 -0.056 0.000 0.748 197 E HN 0.463 nan 8.360 nan 0.000 0.449 198 H N -0.908 118.120 119.070 -0.070 0.000 2.389 198 H HA -0.010 4.547 4.556 0.001 0.000 0.299 198 H C 1.978 177.449 175.328 0.238 0.000 1.081 198 H CA 1.134 57.159 56.048 -0.038 0.000 1.345 198 H CB -0.264 29.213 29.762 -0.475 0.000 1.393 198 H HN -0.020 nan 8.280 nan 0.000 0.520 199 V N 0.657 120.729 119.914 0.265 0.000 2.343 199 V HA -0.258 3.863 4.120 0.001 0.000 0.247 199 V C 2.559 178.755 176.094 0.170 0.000 1.051 199 V CA 1.710 64.138 62.300 0.214 0.000 1.036 199 V CB -1.010 30.890 31.823 0.128 0.000 0.654 199 V HN 0.581 nan 8.190 nan 0.000 0.451 200 A N -0.473 122.430 122.820 0.138 0.000 1.930 200 A HA -0.277 4.043 4.320 0.001 0.000 0.217 200 A C 2.093 179.749 177.584 0.120 0.000 1.175 200 A CA 2.173 54.270 52.037 0.099 0.000 0.627 200 A CB -0.798 18.246 19.000 0.074 0.000 0.815 200 A HN 0.759 nan 8.150 nan 0.000 0.443 201 H N 0.034 119.162 119.070 0.097 0.000 2.267 201 H HA -0.115 4.441 4.556 0.001 0.000 0.297 201 H C 1.806 177.196 175.328 0.103 0.000 1.080 201 H CA 2.344 58.468 56.048 0.126 0.000 1.278 201 H CB -0.436 29.451 29.762 0.209 0.000 1.365 201 H HN 0.092 nan 8.280 nan 0.000 0.489 202 V N 0.596 120.546 119.914 0.061 0.000 2.392 202 V HA -0.253 3.867 4.120 0.001 0.000 0.249 202 V C 2.489 178.471 176.094 -0.185 0.000 1.059 202 V CA 2.232 64.428 62.300 -0.173 0.000 1.051 202 V CB -0.594 31.272 31.823 0.073 0.000 0.658 202 V HN 0.327 nan 8.190 nan 0.000 0.455 203 K N 0.426 120.791 120.400 -0.059 0.000 2.097 203 K HA -0.183 4.137 4.320 0.001 0.000 0.206 203 K C 2.203 178.760 176.600 -0.072 0.000 1.049 203 K CA 1.575 57.834 56.287 -0.046 0.000 0.933 203 K CB -0.237 32.263 32.500 0.001 0.000 0.717 203 K HN 0.429 nan 8.250 nan 0.000 0.442 204 K N -0.468 119.878 120.400 -0.090 0.000 2.116 204 K HA -0.014 4.306 4.320 0.001 0.000 0.203 204 K C 1.396 177.933 176.600 -0.106 0.000 1.052 204 K CA 0.988 57.230 56.287 -0.075 0.000 0.952 204 K CB 0.307 32.786 32.500 -0.035 0.000 0.729 204 K HN -0.024 nan 8.250 nan 0.000 0.446 205 V N 1.324 121.107 119.914 -0.220 0.000 3.235 205 V HA -0.040 4.080 4.120 0.001 0.000 0.259 205 V C 0.910 176.947 176.094 -0.094 0.000 1.133 205 V CA 1.138 63.341 62.300 -0.162 0.000 1.128 205 V CB 0.134 31.793 31.823 -0.274 0.000 0.757 205 V HN 0.471 nan 8.190 nan 0.000 0.469 206 T N -2.877 111.582 114.554 -0.159 0.000 2.888 206 T HA 0.706 5.056 4.350 0.001 0.000 0.284 206 T C 0.959 175.634 174.700 -0.042 0.000 1.017 206 T CA 0.013 62.068 62.100 -0.075 0.000 1.022 206 T CB 2.220 71.005 68.868 -0.138 0.000 1.013 206 T HN 0.031 nan 8.240 nan 0.000 0.465 207 A N 1.632 124.447 122.820 -0.008 0.000 1.929 207 A HA 0.176 4.496 4.320 0.001 0.000 0.216 207 A C 2.058 179.634 177.584 -0.013 0.000 1.176 207 A CA 0.782 52.813 52.037 -0.011 0.000 0.628 207 A CB -0.830 18.170 19.000 -0.000 0.000 0.816 207 A HN 0.839 nan 8.150 nan 0.000 0.444 208 L N -0.943 120.274 121.223 -0.010 0.000 2.554 208 L HA -0.021 4.319 4.340 0.001 0.000 0.226 208 L C 0.268 177.128 176.870 -0.018 0.000 1.137 208 L CA 0.247 55.081 54.840 -0.010 0.000 0.863 208 L CB -0.412 41.645 42.059 -0.002 0.000 0.985 208 L HN 0.494 nan 8.230 nan 0.000 0.451 209 Q N 0.911 120.690 119.800 -0.035 0.000 2.451 209 Q HA -0.223 4.118 4.340 0.001 0.000 0.305 209 Q C -0.203 175.780 176.000 -0.029 0.000 1.345 209 Q CA 0.603 56.382 55.803 -0.041 0.000 0.854 209 Q CB -1.437 27.287 28.738 -0.023 0.000 1.162 209 Q HN 0.711 nan 8.270 nan 0.000 0.440 210 R N -2.091 118.385 120.500 -0.040 0.000 2.741 210 R HA 0.645 4.985 4.340 0.001 0.000 0.276 210 R C -1.354 174.931 176.300 -0.025 0.000 1.028 210 R CA -1.219 54.871 56.100 -0.017 0.000 0.865 210 R CB 0.731 31.030 30.300 -0.001 0.000 1.268 210 R HN 0.020 nan 8.270 nan 0.000 0.475 211 L N 0.794 122.017 121.223 0.001 0.000 2.439 211 L HA 0.503 4.844 4.340 0.001 0.000 0.261 211 L C 1.002 177.894 176.870 0.036 0.000 1.153 211 L CA -0.268 54.579 54.840 0.010 0.000 0.808 211 L CB 1.034 43.112 42.059 0.031 0.000 1.126 211 L HN 0.889 nan 8.230 nan 0.000 0.460 212 G N -0.132 108.699 108.800 0.052 0.000 2.507 212 G HA2 0.476 4.436 3.960 0.001 0.000 0.271 212 G HA3 0.476 4.436 3.960 0.001 0.000 0.271 212 G C -0.270 174.695 174.900 0.108 0.000 1.189 212 G CA -0.241 44.898 45.100 0.064 0.000 0.859 212 G HN 0.612 nan 8.290 nan 0.000 0.542 213 T N -1.321 113.286 114.554 0.088 0.000 2.945 213 T HA 0.326 4.676 4.350 0.001 0.000 0.286 213 T C 0.932 175.673 174.700 0.068 0.000 1.025 213 T CA -0.712 61.454 62.100 0.110 0.000 1.039 213 T CB 1.989 70.910 68.868 0.090 0.000 1.068 213 T HN 0.327 nan 8.240 nan 0.000 0.497 214 Q N 0.791 120.628 119.800 0.062 0.000 2.170 214 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 214 Q C 2.767 178.770 176.000 0.005 0.000 0.976 214 Q CA 2.137 57.953 55.803 0.021 0.000 0.858 214 Q CB -0.816 27.927 28.738 0.009 0.000 0.907 214 Q HN 0.953 nan 8.270 nan 0.000 0.433 215 K N 1.468 121.878 120.400 0.017 0.000 2.057 215 K HA -0.191 4.130 4.320 0.001 0.000 0.207 215 K C 1.782 178.374 176.600 -0.013 0.000 1.049 215 K CA 1.658 57.947 56.287 0.005 0.000 0.931 215 K CB -0.690 31.819 32.500 0.015 0.000 0.714 215 K HN 0.436 nan 8.250 nan 0.000 0.440 216 E N 0.204 120.398 120.200 -0.010 0.000 2.077 216 E HA -0.093 4.258 4.350 0.001 0.000 0.193 216 E C 2.108 178.674 176.600 -0.056 0.000 0.989 216 E CA 0.965 57.346 56.400 -0.031 0.000 0.800 216 E CB -0.093 29.598 29.700 -0.016 0.000 0.746 216 E HN 0.341 nan 8.360 nan 0.000 0.452 217 L N 0.818 122.012 121.223 -0.049 0.000 2.056 217 L HA -0.072 4.268 4.340 0.001 0.000 0.207 217 L C 2.205 179.022 176.870 -0.089 0.000 1.078 217 L CA 2.130 56.922 54.840 -0.080 0.000 0.749 217 L CB -1.251 40.759 42.059 -0.082 0.000 0.901 217 L HN 0.171 nan 8.230 nan 0.000 0.433 218 G N -0.525 108.238 108.800 -0.062 0.000 2.418 218 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 218 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 218 G C 1.381 176.250 174.900 -0.053 0.000 1.158 218 G CA 0.328 45.395 45.100 -0.053 0.000 0.771 218 G HN 0.392 nan 8.290 nan 0.000 0.545 219 E N 0.064 120.232 120.200 -0.053 0.000 2.077 219 E HA -0.098 4.252 4.350 0.001 0.000 0.193 219 E C 2.484 179.047 176.600 -0.061 0.000 0.989 219 E CA 0.626 56.997 56.400 -0.049 0.000 0.800 219 E CB -0.432 29.229 29.700 -0.065 0.000 0.746 219 E HN 0.398 nan 8.360 nan 0.000 0.452 220 L N 0.661 121.812 121.223 -0.121 0.000 2.027 220 L HA -0.125 4.216 4.340 0.001 0.000 0.206 220 L C 2.328 179.087 176.870 -0.185 0.000 1.074 220 L CA 1.279 56.005 54.840 -0.190 0.000 0.745 220 L CB -0.589 41.290 42.059 -0.301 0.000 0.898 220 L HN -0.111 nan 8.230 nan 0.000 0.433 221 V N 0.181 119.994 119.914 -0.168 0.000 2.287 221 V HA -0.309 3.811 4.120 0.001 0.000 0.248 221 V C 2.805 178.818 176.094 -0.134 0.000 1.053 221 V CA 1.727 63.931 62.300 -0.160 0.000 1.027 221 V CB -1.338 30.415 31.823 -0.116 0.000 0.646 221 V HN 0.619 nan 8.190 nan 0.000 0.447 222 A N -0.599 122.178 122.820 -0.072 0.000 1.902 222 A HA -0.232 4.088 4.320 0.001 0.000 0.217 222 A C 2.108 179.671 177.584 -0.034 0.000 1.181 222 A CA 1.974 53.991 52.037 -0.034 0.000 0.623 222 A CB -0.708 18.303 19.000 0.019 0.000 0.818 222 A HN 0.530 nan 8.150 nan 0.000 0.443 223 F N 0.815 120.666 119.950 -0.164 0.000 2.095 223 F HA -0.158 4.369 4.527 0.000 0.000 0.298 223 F C 1.885 177.555 175.800 -0.216 0.000 1.104 223 F CA 1.839 59.739 58.000 -0.168 0.000 1.232 223 F CB -0.352 38.537 39.000 -0.185 0.000 0.987 223 F HN 0.143 nan 8.300 nan 0.000 0.475 224 L N -0.130 120.856 121.223 -0.394 0.000 2.093 224 L HA -0.127 4.213 4.340 0.001 0.000 0.208 224 L C 2.686 179.286 176.870 -0.450 0.000 1.085 224 L CA 1.122 55.615 54.840 -0.577 0.000 0.755 224 L CB -1.232 40.365 42.059 -0.770 0.000 0.904 224 L HN 0.233 nan 8.230 nan 0.000 0.435 225 A N -0.093 122.483 122.820 -0.407 0.000 2.119 225 A HA -0.116 4.205 4.320 0.001 0.000 0.217 225 A C 2.448 179.666 177.584 -0.610 0.000 1.153 225 A CA 1.267 52.969 52.037 -0.558 0.000 0.692 225 A CB -0.443 18.345 19.000 -0.353 0.000 0.799 225 A HN 0.498 nan 8.150 nan 0.000 0.458 226 S N -1.375 114.095 115.700 -0.384 0.000 2.481 226 S HA 0.274 4.745 4.470 0.001 0.000 0.231 226 S C 1.535 176.012 174.600 -0.205 0.000 0.996 226 S CA 1.211 59.283 58.200 -0.213 0.000 0.942 226 S CB -0.553 62.555 63.200 -0.154 0.000 0.768 226 S HN 1.890 nan 8.310 nan 0.000 0.520 227 G N 0.292 108.926 108.800 -0.276 0.000 2.136 227 G HA2 -0.265 3.695 3.960 0.001 0.000 0.242 227 G HA3 -0.265 3.695 3.960 0.001 0.000 0.242 227 G C 0.774 175.642 174.900 -0.054 0.000 0.989 227 G CA 0.454 45.557 45.100 0.006 0.000 0.682 227 G HN 0.573 nan 8.290 nan 0.000 0.522 228 S N -1.609 113.955 115.700 -0.226 0.000 2.470 228 S HA 0.173 4.644 4.470 0.001 0.000 0.225 228 S C 1.178 175.667 174.600 -0.185 0.000 1.006 228 S CA 1.058 59.127 58.200 -0.218 0.000 0.934 228 S CB 0.373 63.382 63.200 -0.318 0.000 0.778 228 S HN 1.108 nan 8.310 nan 0.000 0.517 229 C N 2.252 121.401 119.300 -0.251 0.000 3.327 229 C HA 0.329 4.789 4.460 0.001 0.000 0.192 229 C C 0.511 175.592 174.990 0.152 0.000 1.603 229 C CA -0.892 58.110 59.018 -0.027 0.000 1.222 229 C CB -1.109 26.630 27.740 -0.001 0.000 1.981 229 C HN 0.302 nan 8.230 nan 0.000 0.563 230 D N 0.083 120.606 120.400 0.204 0.000 2.263 230 D HA -0.119 4.521 4.640 0.001 0.000 0.208 230 D C 1.255 177.715 176.300 0.266 0.000 0.971 230 D CA 1.174 55.346 54.000 0.286 0.000 0.867 230 D CB -0.095 40.815 40.800 0.185 0.000 0.929 230 D HN 0.776 nan 8.370 nan 0.000 0.492 231 Y N 0.517 120.885 120.300 0.114 0.000 2.716 231 Y HA -0.028 4.522 4.550 0.001 0.000 0.302 231 Y C 1.777 177.747 175.900 0.115 0.000 1.160 231 Y CA 0.329 58.478 58.100 0.081 0.000 1.362 231 Y CB 0.042 38.539 38.460 0.062 0.000 0.988 231 Y HN -0.038 nan 8.280 nan 0.000 0.546 232 L N -0.500 120.893 121.223 0.284 0.000 2.592 232 L HA 0.005 4.346 4.340 0.001 0.000 0.227 232 L C 1.182 178.198 176.870 0.245 0.000 1.127 232 L CA -0.079 54.943 54.840 0.303 0.000 0.884 232 L CB -0.294 42.064 42.059 0.498 0.000 1.065 232 L HN -0.031 nan 8.230 nan 0.000 0.457 233 T N -0.399 114.142 114.554 -0.022 0.000 2.939 233 T HA 0.157 4.507 4.350 0.001 0.000 0.312 233 T C 1.295 175.811 174.700 -0.306 0.000 1.064 233 T CA 1.381 63.227 62.100 -0.423 0.000 1.136 233 T CB 0.510 69.120 68.868 -0.430 0.000 1.035 233 T HN 0.679 nan 8.240 nan 0.000 0.538 234 G N 3.061 111.642 108.800 -0.365 0.000 2.217 234 G HA2 -0.245 3.715 3.960 0.001 0.000 0.246 234 G HA3 -0.245 3.715 3.960 0.001 0.000 0.246 234 G C 0.092 174.879 174.900 -0.188 0.000 0.990 234 G CA 0.455 45.409 45.100 -0.243 0.000 0.627 234 G HN 0.965 nan 8.290 nan 0.000 0.522 235 Q N 0.746 120.457 119.800 -0.149 0.000 2.337 235 Q HA 0.524 4.864 4.340 0.001 0.000 0.270 235 Q C 0.055 175.819 176.000 -0.394 0.000 1.002 235 Q CA 0.021 55.627 55.803 -0.328 0.000 0.888 235 Q CB 1.213 29.605 28.738 -0.577 0.000 1.222 235 Q HN 0.406 nan 8.270 nan 0.000 0.400 236 V N 6.216 125.819 119.914 -0.518 0.000 2.347 236 V HA 0.361 4.481 4.120 0.001 0.000 0.280 236 V C -0.748 174.841 176.094 -0.842 0.000 1.021 236 V CA -0.476 61.485 62.300 -0.565 0.000 0.847 236 V CB 0.377 31.820 31.823 -0.634 0.000 0.990 236 V HN 0.658 nan 8.190 nan 0.000 0.444 237 F N 3.471 123.144 119.950 -0.462 0.000 2.405 237 F HA 0.400 4.927 4.527 0.000 0.000 0.355 237 F C 0.101 175.675 175.800 -0.377 0.000 1.121 237 F CA -0.448 57.335 58.000 -0.362 0.000 1.112 237 F CB 0.907 39.808 39.000 -0.164 0.000 1.126 237 F HN 0.472 nan 8.300 nan 0.000 0.481 238 W N 6.075 127.433 121.300 0.097 0.000 2.360 238 W HA 0.378 5.039 4.660 0.000 0.000 0.344 238 W C -0.134 176.409 176.519 0.040 0.000 1.025 238 W CA -0.538 56.814 57.345 0.012 0.000 1.480 238 W CB 0.539 29.878 29.460 -0.202 0.000 1.350 238 W HN 0.330 nan 8.180 nan 0.000 0.382 239 L N 4.317 125.700 121.223 0.266 0.000 2.536 239 L HA 0.304 4.645 4.340 0.001 0.000 0.242 239 L C 0.784 177.747 176.870 0.156 0.000 1.280 239 L CA 0.106 55.041 54.840 0.159 0.000 1.221 239 L CB -0.113 42.002 42.059 0.093 0.000 1.449 239 L HN 0.647 nan 8.230 nan 0.000 0.405 240 A N 1.245 124.168 122.820 0.171 0.000 2.605 240 A HA 0.417 4.737 4.320 0.001 0.000 0.292 240 A C 1.208 178.886 177.584 0.156 0.000 1.055 240 A CA 0.281 52.415 52.037 0.161 0.000 0.969 240 A CB 0.267 19.398 19.000 0.218 0.000 1.236 240 A HN 0.674 nan 8.150 nan 0.000 0.534 241 G N -0.594 108.268 108.800 0.104 0.000 2.341 241 G HA2 0.121 4.081 3.960 0.001 0.000 0.292 241 G HA3 0.121 4.081 3.960 0.001 0.000 0.292 241 G C 1.548 176.489 174.900 0.068 0.000 1.021 241 G CA 1.181 46.321 45.100 0.068 0.000 0.905 241 G HN 2.215 nan 8.290 nan 0.000 0.508 242 G N -1.772 107.075 108.800 0.079 0.000 2.175 242 G HA2 -0.044 3.916 3.960 0.001 0.000 0.244 242 G HA3 -0.044 3.916 3.960 0.001 0.000 0.244 242 G C 0.510 175.456 174.900 0.076 0.000 0.982 242 G CA 0.357 45.487 45.100 0.050 0.000 0.641 242 G HN 2.054 nan 8.290 nan 0.000 0.527 243 F N 4.169 124.105 119.950 -0.022 0.000 2.518 243 F HA 0.583 5.111 4.527 0.001 0.000 0.359 243 F C -1.448 174.363 175.800 0.019 0.000 1.118 243 F CA -1.689 56.318 58.000 0.010 0.000 1.287 243 F CB 0.704 39.754 39.000 0.084 0.000 1.132 243 F HN 0.077 nan 8.300 nan 0.000 0.587 244 P HA 0.220 nan 4.420 nan 0.000 0.290 244 P C -1.153 175.993 177.300 -0.257 0.000 1.275 244 P CA -0.595 62.011 63.100 -0.823 0.000 0.841 244 P CB 1.506 32.582 31.700 -1.041 0.000 1.042 245 M N 2.771 122.293 119.600 -0.130 0.000 2.144 245 M HA 0.295 4.775 4.480 0.001 0.000 0.356 245 M C -0.007 176.257 176.300 -0.059 0.000 1.217 245 M CA -0.708 54.552 55.300 -0.067 0.000 1.087 245 M CB 0.303 32.881 32.600 -0.038 0.000 1.609 245 M HN 0.240 nan 8.290 nan 0.000 0.467 246 I N 2.084 122.621 120.570 -0.054 0.000 2.342 246 I HA 0.122 4.293 4.170 0.001 0.000 0.291 246 I C 0.623 176.733 176.117 -0.011 0.000 1.010 246 I CA -0.456 60.822 61.300 -0.036 0.000 1.308 246 I CB 0.750 38.722 38.000 -0.048 0.000 1.400 246 I HN 0.568 nan 8.210 nan 0.000 0.488 247 E N 6.309 126.521 120.200 0.019 0.000 2.585 247 E HA 0.002 4.352 4.350 0.001 0.000 0.252 247 E C -0.252 176.379 176.600 0.052 0.000 0.981 247 E CA 0.368 56.793 56.400 0.042 0.000 0.943 247 E CB 0.439 30.177 29.700 0.064 0.000 0.923 247 E HN 0.351 nan 8.360 nan 0.000 0.486 248 R N 3.310 123.838 120.500 0.045 0.000 2.541 248 R HA 0.238 4.578 4.340 0.001 0.000 0.263 248 R C -0.206 176.215 176.300 0.202 0.000 1.112 248 R CA -0.841 55.285 56.100 0.044 0.000 1.170 248 R CB 0.322 30.610 30.300 -0.021 0.000 1.167 248 R HN 0.550 nan 8.270 nan 0.000 0.582 249 W N 1.255 122.555 121.300 0.000 0.000 2.187 249 W HA 0.103 4.763 4.660 0.000 0.000 0.348 249 W C -1.791 174.729 176.519 0.002 0.000 1.282 249 W CA -1.766 55.579 57.345 0.001 0.000 1.271 249 W CB -1.051 28.409 29.460 -0.000 0.000 1.170 249 W HN 0.330 nan 8.180 nan 0.000 0.583 250 P HA 0.150 nan 4.420 nan 0.000 0.264 250 P C 0.817 178.181 177.300 0.106 0.000 1.183 250 P CA 2.163 65.323 63.100 0.101 0.000 0.763 250 P CB 0.376 32.097 31.700 0.034 0.000 0.807 251 G N 1.830 110.676 108.800 0.077 0.000 2.268 251 G HA2 -0.257 3.703 3.960 0.001 0.000 0.240 251 G HA3 -0.257 3.703 3.960 0.001 0.000 0.240 251 G C 0.205 175.145 174.900 0.067 0.000 1.010 251 G CA -0.253 44.887 45.100 0.066 0.000 0.618 251 G HN 0.469 nan 8.290 nan 0.000 0.516 252 M N 1.870 121.521 119.600 0.085 0.000 2.217 252 M HA 0.365 4.845 4.480 0.001 0.000 0.354 252 M C -1.191 175.132 176.300 0.039 0.000 1.225 252 M CA -1.321 54.015 55.300 0.060 0.000 1.137 252 M CB 0.128 32.763 32.600 0.059 0.000 1.576 252 M HN 0.050 nan 8.290 nan 0.000 0.461 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.110 63.100 0.017 0.000 0.800 253 P CB 0.000 31.706 31.700 0.010 0.000 0.726