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 2cl5_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDTKEQRILR YVQQNAKPGD PQSVLEAIDT YCTQKEWAMN VGDAKGQIMD DATA SEQUENCE AVIREYSPSL VLELGAYCGY SAVRMARLLQ PGARLLTMEM NPDYAAITQQ DATA SEQUENCE MLNFAGLQDK VTILNGASQD LIPQLKKKYD VDTLDMVFLD HWKDRYLPDT DATA SEQUENCE LLLEKCGLLR KGTVLLADNV IVPGTPDFLA YVRGSSSFEC THYSSYLEYM DATA SEQUENCE KVVDGLEKAI YQGPS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.920 174.900 0.034 0.000 0.946 2 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 D N 0.076 120.496 120.400 0.033 0.000 2.341 3 D HA 0.607 5.247 4.640 -0.000 0.000 0.245 3 D C 0.799 177.129 176.300 0.050 0.000 1.106 3 D CA 0.586 54.607 54.000 0.035 0.000 0.905 3 D CB 1.327 42.145 40.800 0.030 0.000 1.202 3 D HN 0.623 nan 8.370 nan 0.000 0.426 4 T N -0.900 113.687 114.554 0.054 0.000 2.865 4 T HA 0.295 4.645 4.350 -0.000 0.000 0.294 4 T C 0.944 175.684 174.700 0.067 0.000 1.119 4 T CA -0.907 61.240 62.100 0.079 0.000 1.007 4 T CB 1.628 70.563 68.868 0.112 0.000 1.225 4 T HN 0.355 nan 8.240 nan 0.000 0.515 5 K N 0.269 120.725 120.400 0.094 0.000 2.074 5 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 5 K C 1.586 178.191 176.600 0.009 0.000 1.048 5 K CA 2.095 58.435 56.287 0.088 0.000 0.926 5 K CB -0.197 32.385 32.500 0.137 0.000 0.713 5 K HN 0.664 nan 8.250 nan 0.000 0.444 6 E N 0.611 120.797 120.200 -0.024 0.000 2.107 6 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 6 E C 2.093 178.615 176.600 -0.129 0.000 0.982 6 E CA 1.171 57.471 56.400 -0.166 0.000 0.809 6 E CB 0.003 29.554 29.700 -0.249 0.000 0.756 6 E HN 0.392 nan 8.360 nan 0.000 0.459 7 Q N 0.197 119.962 119.800 -0.058 0.000 2.084 7 Q HA -0.069 4.270 4.340 -0.000 0.000 0.202 7 Q C 2.183 178.120 176.000 -0.104 0.000 0.978 7 Q CA 1.070 56.836 55.803 -0.062 0.000 0.844 7 Q CB -0.090 28.636 28.738 -0.020 0.000 0.898 7 Q HN 0.188 nan 8.270 nan 0.000 0.426 8 R N 0.243 120.682 120.500 -0.101 0.000 2.096 8 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 8 R C 2.247 178.303 176.300 -0.407 0.000 1.127 8 R CA 1.154 57.148 56.100 -0.177 0.000 0.968 8 R CB -0.299 29.962 30.300 -0.064 0.000 0.861 8 R HN 0.286 nan 8.270 nan 0.000 0.440 9 I N 0.551 120.903 120.570 -0.364 0.000 2.179 9 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 9 I C 2.360 178.307 176.117 -0.283 0.000 1.088 9 I CA 0.866 61.918 61.300 -0.413 0.000 1.357 9 I CB -0.280 37.583 38.000 -0.230 0.000 1.051 9 I HN 0.130 nan 8.210 nan 0.000 0.409 10 L N 1.033 122.123 121.223 -0.222 0.000 2.012 10 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 10 L C 2.623 179.361 176.870 -0.219 0.000 1.073 10 L CA 1.826 56.546 54.840 -0.200 0.000 0.748 10 L CB -0.655 41.312 42.059 -0.153 0.000 0.891 10 L HN 0.081 nan 8.230 nan 0.000 0.431 11 R N -1.880 118.507 120.500 -0.188 0.000 2.096 11 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 11 R C 2.280 178.462 176.300 -0.196 0.000 1.127 11 R CA 1.849 57.848 56.100 -0.170 0.000 0.968 11 R CB -0.758 29.470 30.300 -0.120 0.000 0.861 11 R HN 0.454 nan 8.270 nan 0.000 0.440 12 Y N 1.196 121.285 120.300 -0.352 0.000 2.181 12 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 12 Y C 2.199 177.940 175.900 -0.266 0.000 1.146 12 Y CA 1.369 59.273 58.100 -0.328 0.000 1.164 12 Y CB -0.156 37.978 38.460 -0.542 0.000 0.982 12 Y HN -0.235 nan 8.280 nan 0.000 0.515 13 V N 0.485 120.289 119.914 -0.183 0.000 2.295 13 V HA -0.365 3.754 4.120 -0.000 0.000 0.246 13 V C 2.156 177.874 176.094 -0.627 0.000 1.049 13 V CA 2.406 64.512 62.300 -0.323 0.000 1.024 13 V CB -0.738 30.883 31.823 -0.337 0.000 0.648 13 V HN 0.454 nan 8.190 nan 0.000 0.447 14 Q N -0.664 118.749 119.800 -0.645 0.000 2.226 14 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 14 Q C 2.294 178.141 176.000 -0.255 0.000 0.975 14 Q CA 1.772 57.219 55.803 -0.593 0.000 0.866 14 Q CB -0.141 28.412 28.738 -0.309 0.000 0.915 14 Q HN 0.708 nan 8.270 nan 0.000 0.440 15 Q N 0.245 119.879 119.800 -0.277 0.000 2.163 15 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 15 Q C 0.720 176.585 176.000 -0.224 0.000 0.954 15 Q CA 1.361 57.031 55.803 -0.221 0.000 0.851 15 Q CB 0.330 28.904 28.738 -0.272 0.000 0.928 15 Q HN 0.398 nan 8.270 nan 0.000 0.459 16 N N -0.827 117.679 118.700 -0.324 0.000 2.382 16 N HA 0.221 4.961 4.740 -0.000 0.000 0.200 16 N C -0.414 175.040 175.510 -0.093 0.000 1.122 16 N CA 0.247 53.136 53.050 -0.268 0.000 0.870 16 N CB 0.734 38.902 38.487 -0.531 0.000 1.176 16 N HN 0.132 nan 8.380 nan 0.000 0.474 17 A N 1.004 123.795 122.820 -0.048 0.000 2.287 17 A HA 0.376 4.696 4.320 -0.000 0.000 0.273 17 A C -0.233 177.511 177.584 0.266 0.000 1.091 17 A CA -0.267 51.836 52.037 0.111 0.000 0.817 17 A CB 0.473 19.547 19.000 0.124 0.000 1.069 17 A HN 0.052 nan 8.150 nan 0.000 0.492 18 K N 1.464 121.991 120.400 0.212 0.000 2.248 18 K HA 0.335 4.655 4.320 -0.000 0.000 0.281 18 K C -2.663 173.948 176.600 0.019 0.000 1.054 18 K CA -1.544 54.810 56.287 0.111 0.000 0.903 18 K CB 0.709 33.234 32.500 0.042 0.000 1.077 18 K HN 0.365 nan 8.250 nan 0.000 0.474 19 P HA -0.089 nan 4.420 nan 0.000 0.264 19 P C 0.639 177.722 177.300 -0.361 0.000 1.183 19 P CA 0.785 63.426 63.100 -0.765 0.000 0.763 19 P CB 0.514 31.804 31.700 -0.683 0.000 0.807 20 G N 1.764 110.365 108.800 -0.331 0.000 2.162 20 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 20 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 20 G C -0.054 174.799 174.900 -0.078 0.000 0.976 20 G CA 0.141 45.145 45.100 -0.160 0.000 0.655 20 G HN 0.666 nan 8.290 nan 0.000 0.533 21 D N -0.043 120.332 120.400 -0.042 0.000 2.462 21 D HA 0.500 5.139 4.640 -0.000 0.000 0.249 21 D C -0.854 175.462 176.300 0.028 0.000 1.117 21 D CA -2.155 51.842 54.000 -0.004 0.000 0.900 21 D CB 1.381 42.185 40.800 0.007 0.000 1.039 21 D HN 0.072 nan 8.370 nan 0.000 0.516 22 P HA -0.179 nan 4.420 nan 0.000 0.216 22 P C 1.258 178.558 177.300 -0.000 0.000 1.153 22 P CA 1.133 64.235 63.100 0.003 0.000 0.858 22 P CB 0.441 32.125 31.700 -0.027 0.000 0.789 23 Q N 0.111 119.910 119.800 -0.002 0.000 2.124 23 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 23 Q C 2.184 178.205 176.000 0.035 0.000 0.977 23 Q CA 2.238 58.043 55.803 0.003 0.000 0.850 23 Q CB -1.053 27.686 28.738 0.002 0.000 0.901 23 Q HN 0.263 nan 8.270 nan 0.000 0.429 24 S N -1.523 114.207 115.700 0.051 0.000 2.383 24 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 24 S C 1.956 176.617 174.600 0.101 0.000 1.026 24 S CA 1.178 59.424 58.200 0.077 0.000 0.981 24 S CB -0.688 62.561 63.200 0.082 0.000 0.818 24 S HN 0.205 nan 8.310 nan 0.000 0.472 25 V N 2.300 122.278 119.914 0.106 0.000 2.295 25 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 25 V C 2.631 178.785 176.094 0.101 0.000 1.049 25 V CA 1.941 64.304 62.300 0.105 0.000 1.024 25 V CB -0.869 31.023 31.823 0.115 0.000 0.648 25 V HN 0.484 nan 8.190 nan 0.000 0.447 26 L N -0.355 120.904 121.223 0.061 0.000 2.012 26 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 26 L C 2.581 179.581 176.870 0.217 0.000 1.073 26 L CA 1.929 56.826 54.840 0.096 0.000 0.748 26 L CB -0.709 41.318 42.059 -0.054 0.000 0.891 26 L HN 0.400 nan 8.230 nan 0.000 0.431 27 E N -0.043 120.246 120.200 0.148 0.000 2.106 27 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 27 E C 2.301 179.008 176.600 0.177 0.000 0.984 27 E CA 1.035 57.526 56.400 0.152 0.000 0.806 27 E CB -0.137 29.628 29.700 0.109 0.000 0.750 27 E HN 0.509 nan 8.360 nan 0.000 0.458 28 A N 1.336 124.270 122.820 0.190 0.000 1.877 28 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 28 A C 2.183 179.923 177.584 0.260 0.000 1.186 28 A CA 1.063 53.269 52.037 0.281 0.000 0.620 28 A CB -0.611 18.525 19.000 0.226 0.000 0.822 28 A HN 0.124 nan 8.150 nan 0.000 0.443 29 I N -0.017 120.675 120.570 0.204 0.000 2.163 29 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 29 I C 1.909 178.064 176.117 0.064 0.000 1.085 29 I CA 1.716 63.104 61.300 0.145 0.000 1.347 29 I CB -0.506 37.645 38.000 0.251 0.000 1.044 29 I HN 0.273 nan 8.210 nan 0.000 0.408 30 D N 0.242 120.741 120.400 0.164 0.000 2.144 30 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 30 D C 2.217 178.526 176.300 0.014 0.000 0.978 30 D CA 1.434 55.532 54.000 0.163 0.000 0.833 30 D CB -0.285 40.685 40.800 0.283 0.000 0.961 30 D HN 0.289 nan 8.370 nan 0.000 0.470 31 T N 0.037 114.611 114.554 0.033 0.000 2.674 31 T HA -0.192 4.158 4.350 -0.000 0.000 0.265 31 T C 1.803 176.380 174.700 -0.205 0.000 1.039 31 T CA 0.896 62.984 62.100 -0.020 0.000 1.150 31 T CB -0.505 68.420 68.868 0.095 0.000 0.864 31 T HN 0.182 nan 8.240 nan 0.000 0.427 32 Y N 1.021 121.030 120.300 -0.485 0.000 2.165 32 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 32 Y C 2.475 178.073 175.900 -0.502 0.000 1.155 32 Y CA 0.786 58.441 58.100 -0.742 0.000 1.164 32 Y CB -0.683 37.140 38.460 -1.061 0.000 0.978 32 Y HN 0.229 nan 8.280 nan 0.000 0.513 33 C N -0.742 118.208 119.300 -0.584 0.000 2.468 33 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 33 C C 2.563 177.070 174.990 -0.805 0.000 1.400 33 C CA 1.464 59.962 59.018 -0.865 0.000 1.770 33 C CB -1.216 25.736 27.740 -1.313 0.000 1.905 33 C HN 0.614 nan 8.230 nan 0.000 0.519 34 T N 0.388 114.618 114.554 -0.540 0.000 2.851 34 T HA -0.122 4.228 4.350 -0.000 0.000 0.262 34 T C 1.847 176.427 174.700 -0.201 0.000 1.043 34 T CA 1.278 63.243 62.100 -0.225 0.000 1.140 34 T CB -0.131 68.706 68.868 -0.052 0.000 0.872 34 T HN 0.624 nan 8.240 nan 0.000 0.446 35 Q N -0.307 119.331 119.800 -0.270 0.000 2.297 35 Q HA 0.137 4.477 4.340 -0.000 0.000 0.203 35 Q C 1.976 177.809 176.000 -0.279 0.000 0.931 35 Q CA 0.570 56.242 55.803 -0.217 0.000 0.885 35 Q CB 0.345 28.979 28.738 -0.175 0.000 0.991 35 Q HN 0.213 nan 8.270 nan 0.000 0.498 36 K N -0.013 120.091 120.400 -0.493 0.000 2.362 36 K HA 0.206 4.525 4.320 -0.000 0.000 0.203 36 K C 0.125 176.457 176.600 -0.447 0.000 1.198 36 K CA 0.440 56.414 56.287 -0.522 0.000 0.908 36 K CB 1.068 33.073 32.500 -0.824 0.000 1.236 36 K HN -0.003 nan 8.250 nan 0.000 0.487 37 E N -0.043 119.815 120.200 -0.570 0.000 2.343 37 E HA 0.086 4.436 4.350 -0.000 0.000 0.288 37 E C -1.723 174.749 176.600 -0.213 0.000 0.907 37 E CA -0.488 55.736 56.400 -0.293 0.000 0.792 37 E CB 0.992 30.543 29.700 -0.248 0.000 1.275 37 E HN 0.029 nan 8.360 nan 0.000 0.402 38 W N 4.279 125.460 121.300 -0.197 0.000 2.148 38 W HA 0.430 5.090 4.660 -0.000 0.000 0.347 38 W C -0.660 175.826 176.519 -0.055 0.000 1.288 38 W CA 0.785 58.049 57.345 -0.135 0.000 1.252 38 W CB 0.807 30.253 29.460 -0.023 0.000 1.156 38 W HN 0.552 nan 8.180 nan 0.000 0.580 39 A N 5.981 128.229 122.820 -0.952 0.000 2.606 39 A HA 0.459 4.779 4.320 -0.000 0.000 0.293 39 A C -0.253 176.486 177.584 -1.409 0.000 1.082 39 A CA -0.647 50.895 52.037 -0.826 0.000 0.685 39 A CB 1.172 20.041 19.000 -0.218 0.000 1.284 39 A HN 0.894 nan 8.150 nan 0.000 0.408 40 M N 1.089 120.127 119.600 -0.937 0.000 2.752 40 M HA 0.206 4.686 4.480 -0.000 0.000 0.216 40 M C -0.495 175.640 176.300 -0.275 0.000 1.261 40 M CA -0.176 54.757 55.300 -0.612 0.000 1.020 40 M CB -1.160 31.278 32.600 -0.269 0.000 1.686 40 M HN 0.449 nan 8.290 nan 0.000 0.447 41 N N 1.003 119.575 118.700 -0.214 0.000 2.482 41 N HA -0.001 4.739 4.740 -0.000 0.000 0.260 41 N C 1.131 176.531 175.510 -0.184 0.000 1.236 41 N CA -0.188 52.773 53.050 -0.149 0.000 0.938 41 N CB 1.981 40.197 38.487 -0.452 0.000 1.128 41 N HN 0.168 nan 8.380 nan 0.000 0.448 42 V N 1.102 121.025 119.914 0.015 0.000 2.469 42 V HA -0.083 4.036 4.120 -0.000 0.000 0.251 42 V C 1.074 177.109 176.094 -0.098 0.000 1.064 42 V CA 2.149 64.493 62.300 0.074 0.000 1.066 42 V CB -1.212 30.764 31.823 0.255 0.000 0.667 42 V HN 1.055 nan 8.190 nan 0.000 0.461 43 G N -0.484 108.147 108.800 -0.283 0.000 2.795 43 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.664 43 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.664 43 G C -0.025 174.875 174.900 0.000 0.000 1.381 43 G CA 0.262 45.103 45.100 -0.430 0.000 0.853 43 G HN 0.419 nan 8.290 nan 0.000 0.545 44 D N -0.306 120.099 120.400 0.008 0.000 2.149 44 D HA 0.202 4.842 4.640 -0.000 0.000 0.201 44 D C 2.672 179.006 176.300 0.055 0.000 0.972 44 D CA 2.501 56.564 54.000 0.104 0.000 0.835 44 D CB -0.209 40.658 40.800 0.111 0.000 0.966 44 D HN 0.922 nan 8.370 nan 0.000 0.476 45 A N 0.457 123.297 122.820 0.034 0.000 1.855 45 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 45 A C 2.086 179.701 177.584 0.052 0.000 1.191 45 A CA 1.295 53.375 52.037 0.073 0.000 0.613 45 A CB -0.379 18.712 19.000 0.151 0.000 0.829 45 A HN 0.126 nan 8.150 nan 0.000 0.442 46 K N -0.679 119.745 120.400 0.039 0.000 2.155 46 K HA -0.043 4.276 4.320 -0.000 0.000 0.203 46 K C 2.044 178.644 176.600 -0.000 0.000 1.052 46 K CA 0.806 57.109 56.287 0.027 0.000 0.948 46 K CB -0.352 32.180 32.500 0.054 0.000 0.728 46 K HN 0.468 nan 8.250 nan 0.000 0.448 47 G N 1.436 110.251 108.800 0.026 0.000 2.442 47 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 47 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 47 G C 1.368 176.241 174.900 -0.045 0.000 1.141 47 G CA 0.433 45.536 45.100 0.005 0.000 0.763 47 G HN 0.239 nan 8.290 nan 0.000 0.554 48 Q N -0.130 119.656 119.800 -0.023 0.000 2.167 48 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 48 Q C 2.652 178.604 176.000 -0.080 0.000 0.970 48 Q CA 0.686 56.465 55.803 -0.040 0.000 0.855 48 Q CB -0.073 28.657 28.738 -0.013 0.000 0.911 48 Q HN 0.575 nan 8.270 nan 0.000 0.438 49 I N 0.647 121.157 120.570 -0.100 0.000 2.286 49 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 49 I C 2.630 178.626 176.117 -0.201 0.000 1.104 49 I CA 0.810 61.996 61.300 -0.189 0.000 1.397 49 I CB -0.277 37.594 38.000 -0.215 0.000 1.072 49 I HN 0.201 nan 8.210 nan 0.000 0.417 50 M N 0.966 120.466 119.600 -0.166 0.000 2.108 50 M HA -0.277 4.203 4.480 -0.000 0.000 0.261 50 M C 1.660 177.866 176.300 -0.156 0.000 1.066 50 M CA 2.107 57.290 55.300 -0.195 0.000 1.107 50 M CB -0.282 32.149 32.600 -0.283 0.000 1.356 50 M HN 0.140 nan 8.290 nan 0.000 0.406 51 D N 0.816 121.136 120.400 -0.132 0.000 2.104 51 D HA -0.124 4.515 4.640 -0.000 0.000 0.194 51 D C 2.035 178.285 176.300 -0.083 0.000 0.994 51 D CA 1.880 55.819 54.000 -0.102 0.000 0.830 51 D CB -0.408 40.342 40.800 -0.084 0.000 0.959 51 D HN 0.565 nan 8.370 nan 0.000 0.452 52 A N 0.463 123.226 122.820 -0.096 0.000 1.933 52 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 52 A C 2.507 180.053 177.584 -0.063 0.000 1.175 52 A CA 1.183 53.166 52.037 -0.089 0.000 0.628 52 A CB -0.652 18.276 19.000 -0.119 0.000 0.814 52 A HN 0.158 nan 8.150 nan 0.000 0.444 53 V N 0.484 120.367 119.914 -0.052 0.000 2.358 53 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 53 V C 2.427 178.608 176.094 0.144 0.000 1.047 53 V CA 1.582 63.936 62.300 0.090 0.000 1.035 53 V CB -0.606 31.247 31.823 0.050 0.000 0.658 53 V HN 0.506 nan 8.190 nan 0.000 0.452 54 I N 0.066 120.654 120.570 0.031 0.000 2.226 54 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 54 I C 2.673 178.804 176.117 0.022 0.000 1.100 54 I CA 1.730 63.046 61.300 0.027 0.000 1.374 54 I CB -1.071 36.908 38.000 -0.034 0.000 1.057 54 I HN 0.332 nan 8.210 nan 0.000 0.413 55 R N 0.363 120.853 120.500 -0.016 0.000 2.092 55 R HA -0.195 4.144 4.340 -0.000 0.000 0.231 55 R C 2.167 178.429 176.300 -0.064 0.000 1.119 55 R CA 1.371 57.449 56.100 -0.036 0.000 0.970 55 R CB -0.254 30.017 30.300 -0.048 0.000 0.864 55 R HN 0.475 nan 8.270 nan 0.000 0.440 56 E N -0.016 120.120 120.200 -0.105 0.000 2.072 56 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 56 E C 0.990 177.367 176.600 -0.371 0.000 0.985 56 E CA 1.196 57.423 56.400 -0.288 0.000 0.801 56 E CB 0.068 29.500 29.700 -0.448 0.000 0.750 56 E HN 0.374 nan 8.360 nan 0.000 0.452 57 Y N -0.105 120.194 120.300 -0.002 0.000 2.478 57 Y HA 0.236 4.786 4.550 -0.000 0.000 0.261 57 Y C 0.972 176.874 175.900 0.003 0.000 1.127 57 Y CA 0.514 58.619 58.100 0.008 0.000 1.288 57 Y CB 0.557 39.029 38.460 0.019 0.000 1.084 57 Y HN -0.125 nan 8.280 nan 0.000 0.530 58 S N 1.748 117.505 115.700 0.094 0.000 3.378 58 S HA -0.126 4.343 4.470 -0.000 0.000 0.365 58 S C -2.423 172.215 174.600 0.065 0.000 0.951 58 S CA -0.431 57.801 58.200 0.053 0.000 1.274 58 S CB -0.879 62.334 63.200 0.022 0.000 0.915 58 S HN 0.248 nan 8.310 nan 0.000 0.513 59 P HA 0.233 nan 4.420 nan 0.000 0.271 59 P C 0.554 177.873 177.300 0.031 0.000 1.216 59 P CA -0.296 62.838 63.100 0.057 0.000 0.771 59 P CB 1.209 32.938 31.700 0.047 0.000 0.864 60 S N 1.489 117.206 115.700 0.028 0.000 2.425 60 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 60 S C 0.717 175.325 174.600 0.012 0.000 1.024 60 S CA 0.541 58.752 58.200 0.018 0.000 0.951 60 S CB -0.229 62.983 63.200 0.020 0.000 0.796 60 S HN 0.423 nan 8.310 nan 0.000 0.498 61 L N 1.902 123.133 121.223 0.013 0.000 2.404 61 L HA 0.569 4.909 4.340 -0.000 0.000 0.272 61 L C -1.319 175.552 176.870 0.001 0.000 0.980 61 L CA -0.441 54.402 54.840 0.005 0.000 0.836 61 L CB 1.694 43.757 42.059 0.007 0.000 1.238 61 L HN -0.139 nan 8.230 nan 0.000 0.408 62 V N 5.249 125.159 119.914 -0.007 0.000 2.628 62 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 62 V C -0.658 175.423 176.094 -0.022 0.000 1.045 62 V CA -0.711 61.584 62.300 -0.009 0.000 0.905 62 V CB 1.842 33.660 31.823 -0.008 0.000 0.997 62 V HN 0.651 nan 8.190 nan 0.000 0.436 63 L N 3.906 125.113 121.223 -0.028 0.000 2.313 63 L HA 0.612 4.951 4.340 -0.000 0.000 0.283 63 L C -0.237 176.603 176.870 -0.049 0.000 1.013 63 L CA 0.018 54.824 54.840 -0.057 0.000 0.816 63 L CB 1.456 43.468 42.059 -0.078 0.000 1.236 63 L HN 0.852 nan 8.230 nan 0.000 0.419 64 E N 5.181 125.348 120.200 -0.054 0.000 2.166 64 E HA 0.464 4.814 4.350 -0.000 0.000 0.275 64 E C -1.578 174.913 176.600 -0.182 0.000 0.941 64 E CA -0.649 55.724 56.400 -0.045 0.000 0.784 64 E CB 1.121 30.857 29.700 0.061 0.000 1.115 64 E HN 0.741 nan 8.360 nan 0.000 0.399 65 L N 4.529 125.538 121.223 -0.355 0.000 2.283 65 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 65 L C 0.085 176.669 176.870 -0.477 0.000 1.033 65 L CA -0.451 54.047 54.840 -0.570 0.000 0.848 65 L CB 1.220 42.606 42.059 -1.120 0.000 1.226 65 L HN 0.875 nan 8.230 nan 0.000 0.429 66 G N 2.026 110.675 108.800 -0.252 0.000 3.035 66 G HA2 0.046 4.005 3.960 -0.000 0.000 0.674 66 G HA3 0.046 4.005 3.960 -0.000 0.000 0.674 66 G C 0.249 175.139 174.900 -0.017 0.000 1.159 66 G CA -0.189 44.831 45.100 -0.134 0.000 1.098 66 G HN 0.759 nan 8.290 nan 0.000 0.473 67 A N 2.856 125.696 122.820 0.034 0.000 1.911 67 A HA 0.511 4.831 4.320 -0.000 0.000 0.212 67 A C 1.527 179.213 177.584 0.169 0.000 1.189 67 A CA 1.889 53.979 52.037 0.089 0.000 0.639 67 A CB -0.265 18.767 19.000 0.054 0.000 0.839 67 A HN 2.367 nan 8.150 nan 0.000 0.449 68 Y N -1.416 118.887 120.300 0.004 0.000 2.836 68 Y HA -0.445 4.104 4.550 -0.000 0.000 0.470 68 Y C 1.643 177.484 175.900 -0.099 0.000 1.158 68 Y CA 1.307 59.353 58.100 -0.090 0.000 2.671 68 Y CB -1.536 36.853 38.460 -0.119 0.000 1.183 68 Y HN 0.328 nan 8.280 nan 0.000 0.621 69 C N 1.226 120.248 119.300 -0.463 0.000 2.906 69 C HA 0.566 5.026 4.460 -0.000 0.000 0.274 69 C C 1.635 176.558 174.990 -0.111 0.000 1.257 69 C CA 0.825 59.604 59.018 -0.398 0.000 1.695 69 C CB -0.355 27.048 27.740 -0.561 0.000 1.958 69 C HN 1.526 nan 8.230 nan 0.000 0.619 70 G N -0.206 108.595 108.800 0.002 0.000 2.159 70 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.227 70 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.227 70 G C 0.453 175.404 174.900 0.083 0.000 0.986 70 G CA 0.428 45.554 45.100 0.042 0.000 0.651 70 G HN 0.472 nan 8.290 nan 0.000 0.523 71 Y N 2.634 122.939 120.300 0.009 0.000 2.070 71 Y HA -0.191 4.359 4.550 -0.000 0.000 0.280 71 Y C 2.961 178.871 175.900 0.018 0.000 1.148 71 Y CA 3.433 61.547 58.100 0.023 0.000 1.125 71 Y CB -0.356 38.135 38.460 0.051 0.000 0.975 71 Y HN 0.595 nan 8.280 nan 0.000 0.492 72 S N 0.245 116.057 115.700 0.187 0.000 2.402 72 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 72 S C 2.171 176.731 174.600 -0.067 0.000 1.021 72 S CA 0.817 59.033 58.200 0.027 0.000 0.974 72 S CB -1.045 62.254 63.200 0.165 0.000 0.800 72 S HN 0.555 nan 8.310 nan 0.000 0.484 73 A N 1.721 124.539 122.820 -0.004 0.000 1.902 73 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 73 A C 2.418 179.960 177.584 -0.070 0.000 1.181 73 A CA 1.583 53.605 52.037 -0.025 0.000 0.623 73 A CB -1.169 17.833 19.000 0.004 0.000 0.818 73 A HN 0.429 nan 8.150 nan 0.000 0.443 74 V N 0.180 120.039 119.914 -0.091 0.000 2.332 74 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 74 V C 2.679 178.671 176.094 -0.170 0.000 1.055 74 V CA 2.258 64.488 62.300 -0.117 0.000 1.038 74 V CB -0.824 30.927 31.823 -0.121 0.000 0.651 74 V HN 0.506 nan 8.190 nan 0.000 0.450 75 R N -0.792 119.551 120.500 -0.263 0.000 2.083 75 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 75 R C 2.321 178.514 176.300 -0.178 0.000 1.137 75 R CA 1.855 57.797 56.100 -0.264 0.000 0.951 75 R CB -0.347 29.750 30.300 -0.338 0.000 0.851 75 R HN 0.461 nan 8.270 nan 0.000 0.434 76 M N -0.574 118.929 119.600 -0.163 0.000 2.160 76 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 76 M C 2.494 178.742 176.300 -0.086 0.000 1.073 76 M CA 1.441 56.664 55.300 -0.128 0.000 1.142 76 M CB -0.204 32.318 32.600 -0.129 0.000 1.358 76 M HN 0.183 nan 8.290 nan 0.000 0.422 77 A N 1.197 123.971 122.820 -0.076 0.000 1.972 77 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 77 A C 2.098 179.652 177.584 -0.051 0.000 1.169 77 A CA 1.627 53.632 52.037 -0.053 0.000 0.635 77 A CB -0.805 18.169 19.000 -0.043 0.000 0.810 77 A HN 0.607 nan 8.150 nan 0.000 0.446 78 R N -0.275 120.187 120.500 -0.063 0.000 2.237 78 R HA 0.076 4.416 4.340 -0.000 0.000 0.219 78 R C 0.903 177.174 176.300 -0.049 0.000 1.080 78 R CA 1.424 57.491 56.100 -0.055 0.000 0.995 78 R CB -0.391 29.872 30.300 -0.063 0.000 0.875 78 R HN 0.469 nan 8.270 nan 0.000 0.462 79 L N 1.107 122.298 121.223 -0.053 0.000 2.693 79 L HA 0.316 4.656 4.340 -0.000 0.000 0.235 79 L C 0.368 177.217 176.870 -0.034 0.000 1.127 79 L CA -0.399 54.414 54.840 -0.045 0.000 0.914 79 L CB 0.313 42.340 42.059 -0.054 0.000 1.193 79 L HN 0.076 nan 8.230 nan 0.000 0.502 80 L N 0.882 122.086 121.223 -0.031 0.000 2.426 80 L HA 0.107 4.447 4.340 -0.000 0.000 0.271 80 L C 0.629 177.490 176.870 -0.016 0.000 1.169 80 L CA -0.268 54.560 54.840 -0.021 0.000 0.836 80 L CB 0.412 42.459 42.059 -0.020 0.000 1.112 80 L HN 0.163 nan 8.230 nan 0.000 0.465 81 Q N 2.672 122.466 119.800 -0.010 0.000 2.492 81 Q HA 0.191 4.530 4.340 -0.000 0.000 0.238 81 Q C -2.092 173.903 176.000 -0.008 0.000 1.045 81 Q CA -1.649 54.149 55.803 -0.008 0.000 0.934 81 Q CB -0.055 28.681 28.738 -0.004 0.000 1.276 81 Q HN 0.304 nan 8.270 nan 0.000 0.521 82 P HA -0.017 nan 4.420 nan 0.000 0.262 82 P C 0.547 177.845 177.300 -0.003 0.000 1.182 82 P CA 1.273 64.369 63.100 -0.007 0.000 0.761 82 P CB 0.215 31.911 31.700 -0.007 0.000 0.795 83 G N 1.784 110.582 108.800 -0.003 0.000 2.225 83 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 83 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 83 G C 0.484 175.385 174.900 0.002 0.000 0.988 83 G CA 0.080 45.180 45.100 0.000 0.000 0.625 83 G HN 0.867 nan 8.290 nan 0.000 0.527 84 A N 0.166 122.987 122.820 0.000 0.000 2.332 84 A HA 0.787 5.106 4.320 -0.000 0.000 0.258 84 A C 0.671 178.253 177.584 -0.002 0.000 1.087 84 A CA 0.297 52.335 52.037 0.001 0.000 0.802 84 A CB 0.441 19.442 19.000 0.000 0.000 1.042 84 A HN 0.543 nan 8.150 nan 0.000 0.489 85 R N -0.146 120.353 120.500 -0.002 0.000 2.673 85 R HA 0.519 4.858 4.340 -0.000 0.000 0.281 85 R C -1.901 174.392 176.300 -0.011 0.000 0.991 85 R CA -0.869 55.228 56.100 -0.005 0.000 0.896 85 R CB 1.922 32.222 30.300 0.001 0.000 1.201 85 R HN 0.569 nan 8.270 nan 0.000 0.457 86 L N 3.405 124.618 121.223 -0.017 0.000 2.313 86 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 86 L C -1.355 175.495 176.870 -0.033 0.000 1.013 86 L CA -0.382 54.444 54.840 -0.023 0.000 0.816 86 L CB 1.427 43.472 42.059 -0.024 0.000 1.236 86 L HN 0.499 nan 8.230 nan 0.000 0.419 87 L N 4.290 125.483 121.223 -0.050 0.000 2.295 87 L HA 0.593 4.933 4.340 -0.000 0.000 0.285 87 L C 0.073 176.893 176.870 -0.083 0.000 1.035 87 L CA -0.405 54.385 54.840 -0.083 0.000 0.806 87 L CB 1.666 43.651 42.059 -0.123 0.000 1.214 87 L HN 0.652 nan 8.230 nan 0.000 0.426 88 T N 4.364 118.867 114.554 -0.084 0.000 2.841 88 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 88 T C -0.500 174.143 174.700 -0.095 0.000 0.991 88 T CA -0.551 61.504 62.100 -0.074 0.000 0.966 88 T CB 0.805 69.655 68.868 -0.030 0.000 0.962 88 T HN 0.440 nan 8.240 nan 0.000 0.438 89 M N 3.971 123.499 119.600 -0.120 0.000 2.209 89 M HA 0.539 5.019 4.480 -0.000 0.000 0.355 89 M C -0.504 175.741 176.300 -0.092 0.000 1.171 89 M CA -0.622 54.606 55.300 -0.121 0.000 1.069 89 M CB 1.386 33.897 32.600 -0.147 0.000 1.622 89 M HN 0.535 nan 8.290 nan 0.000 0.459 90 E N 3.452 123.617 120.200 -0.059 0.000 2.274 90 E HA 0.269 4.619 4.350 -0.000 0.000 0.269 90 E C -0.144 176.438 176.600 -0.030 0.000 0.891 90 E CA -0.394 55.989 56.400 -0.029 0.000 0.784 90 E CB 1.277 30.992 29.700 0.025 0.000 1.225 90 E HN 0.764 nan 8.360 nan 0.000 0.412 91 M N 2.444 122.012 119.600 -0.054 0.000 2.447 91 M HA 0.290 4.769 4.480 -0.000 0.000 0.264 91 M C 0.442 176.710 176.300 -0.053 0.000 1.095 91 M CA 0.358 55.628 55.300 -0.050 0.000 1.125 91 M CB 0.253 32.817 32.600 -0.059 0.000 1.389 91 M HN 0.194 nan 8.290 nan 0.000 0.459 92 N N 2.981 121.635 118.700 -0.076 0.000 2.420 92 N HA 0.220 4.960 4.740 -0.000 0.000 0.249 92 N C -2.023 173.425 175.510 -0.104 0.000 1.033 92 N CA -1.775 51.172 53.050 -0.172 0.000 0.944 92 N CB 1.329 39.531 38.487 -0.475 0.000 1.113 92 N HN 0.065 nan 8.380 nan 0.000 0.502 93 P HA -0.080 nan 4.420 nan 0.000 0.218 93 P C 0.375 177.673 177.300 -0.004 0.000 1.149 93 P CA 0.951 64.037 63.100 -0.023 0.000 0.817 93 P CB 0.608 32.297 31.700 -0.020 0.000 0.785 94 D N -0.752 119.625 120.400 -0.038 0.000 2.097 94 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 94 D C 2.053 178.456 176.300 0.170 0.000 0.989 94 D CA 1.233 55.252 54.000 0.033 0.000 0.827 94 D CB -0.850 39.954 40.800 0.006 0.000 0.966 94 D HN 0.182 nan 8.370 nan 0.000 0.456 95 Y N 1.152 121.463 120.300 0.020 0.000 2.242 95 Y HA 0.053 4.603 4.550 -0.000 0.000 0.291 95 Y C 2.511 178.400 175.900 -0.018 0.000 1.137 95 Y CA 0.081 58.179 58.100 -0.003 0.000 1.181 95 Y CB -1.247 37.252 38.460 0.065 0.000 0.989 95 Y HN -0.094 nan 8.280 nan 0.000 0.527 96 A N 0.361 123.272 122.820 0.152 0.000 1.908 96 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 96 A C 2.573 180.188 177.584 0.051 0.000 1.181 96 A CA 2.121 54.203 52.037 0.075 0.000 0.627 96 A CB -1.139 17.887 19.000 0.044 0.000 0.818 96 A HN 0.371 nan 8.150 nan 0.000 0.445 97 A N 0.036 122.887 122.820 0.051 0.000 1.883 97 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 97 A C 2.045 179.643 177.584 0.023 0.000 1.186 97 A CA 1.660 53.717 52.037 0.034 0.000 0.624 97 A CB -0.521 18.498 19.000 0.033 0.000 0.822 97 A HN 0.429 nan 8.150 nan 0.000 0.444 98 I N 0.009 120.594 120.570 0.024 0.000 2.179 98 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 98 I C 2.530 178.629 176.117 -0.031 0.000 1.088 98 I CA 2.075 63.362 61.300 -0.022 0.000 1.357 98 I CB -1.926 36.033 38.000 -0.069 0.000 1.051 98 I HN 0.253 nan 8.210 nan 0.000 0.409 99 T N 0.303 114.846 114.554 -0.018 0.000 2.720 99 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 99 T C 1.854 176.557 174.700 0.005 0.000 1.037 99 T CA 1.682 63.776 62.100 -0.011 0.000 1.144 99 T CB -0.200 68.674 68.868 0.010 0.000 0.864 99 T HN 0.230 nan 8.240 nan 0.000 0.444 100 Q N 1.191 120.999 119.800 0.013 0.000 2.084 100 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 100 Q C 2.261 178.276 176.000 0.025 0.000 0.978 100 Q CA 1.691 57.504 55.803 0.018 0.000 0.844 100 Q CB -0.289 28.460 28.738 0.019 0.000 0.898 100 Q HN 0.581 nan 8.270 nan 0.000 0.426 101 Q N -1.000 118.813 119.800 0.022 0.000 2.119 101 Q HA -0.149 4.190 4.340 -0.000 0.000 0.201 101 Q C 1.969 178.006 176.000 0.062 0.000 0.972 101 Q CA 1.463 57.288 55.803 0.038 0.000 0.847 101 Q CB -0.144 28.605 28.738 0.019 0.000 0.903 101 Q HN 0.363 nan 8.270 nan 0.000 0.433 102 M N 0.476 120.092 119.600 0.027 0.000 2.117 102 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 102 M C 1.700 178.050 176.300 0.082 0.000 1.065 102 M CA 1.562 56.884 55.300 0.036 0.000 1.114 102 M CB -0.100 32.495 32.600 -0.008 0.000 1.361 102 M HN 0.149 nan 8.290 nan 0.000 0.408 103 L N -0.269 120.984 121.223 0.050 0.000 2.046 103 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 103 L C 2.091 178.991 176.870 0.050 0.000 1.077 103 L CA 0.998 55.861 54.840 0.039 0.000 0.747 103 L CB -0.973 41.097 42.059 0.018 0.000 0.896 103 L HN 0.333 nan 8.230 nan 0.000 0.432 104 N N -0.092 118.644 118.700 0.060 0.000 2.084 104 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 104 N C 1.710 177.255 175.510 0.059 0.000 1.030 104 N CA 1.309 54.387 53.050 0.047 0.000 0.849 104 N CB -0.507 38.010 38.487 0.050 0.000 1.012 104 N HN 0.194 nan 8.380 nan 0.000 0.423 105 F N 1.514 121.451 119.950 -0.022 0.000 2.134 105 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 105 F C 2.110 177.896 175.800 -0.023 0.000 1.097 105 F CA 1.375 59.361 58.000 -0.023 0.000 1.264 105 F CB -0.144 38.841 39.000 -0.025 0.000 1.001 105 F HN 0.047 nan 8.300 nan 0.000 0.479 106 A N -0.309 122.615 122.820 0.173 0.000 2.119 106 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 106 A C 1.843 179.418 177.584 -0.015 0.000 1.153 106 A CA 0.966 53.053 52.037 0.084 0.000 0.692 106 A CB -1.386 17.661 19.000 0.077 0.000 0.799 106 A HN 0.982 nan 8.150 nan 0.000 0.458 107 G N -1.514 107.267 108.800 -0.032 0.000 2.147 107 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 107 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 107 G C 0.402 175.285 174.900 -0.027 0.000 1.005 107 G CA 0.426 45.498 45.100 -0.046 0.000 0.713 107 G HN 0.544 nan 8.290 nan 0.000 0.515 108 L N 0.644 121.859 121.223 -0.013 0.000 2.769 108 L HA 0.157 4.497 4.340 -0.000 0.000 0.240 108 L C 2.609 179.473 176.870 -0.010 0.000 1.163 108 L CA 0.471 55.302 54.840 -0.014 0.000 0.962 108 L CB 0.248 42.297 42.059 -0.017 0.000 1.258 108 L HN 0.414 nan 8.230 nan 0.000 0.513 109 Q N -0.185 119.612 119.800 -0.006 0.000 2.226 109 Q HA -0.209 4.130 4.340 -0.000 0.000 0.204 109 Q C 0.609 176.607 176.000 -0.003 0.000 0.975 109 Q CA 1.607 57.410 55.803 -0.001 0.000 0.866 109 Q CB -0.348 28.392 28.738 0.003 0.000 0.915 109 Q HN 0.400 nan 8.270 nan 0.000 0.440 110 D N 1.005 121.402 120.400 -0.006 0.000 2.363 110 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 110 D C 0.958 177.255 176.300 -0.005 0.000 0.994 110 D CA 0.494 54.492 54.000 -0.004 0.000 0.890 110 D CB 0.206 41.002 40.800 -0.007 0.000 0.906 110 D HN 0.443 nan 8.370 nan 0.000 0.530 111 K N 0.009 120.404 120.400 -0.008 0.000 2.353 111 K HA 0.159 4.479 4.320 -0.000 0.000 0.195 111 K C 0.096 176.690 176.600 -0.010 0.000 1.031 111 K CA 0.133 56.414 56.287 -0.009 0.000 1.079 111 K CB 1.822 34.313 32.500 -0.015 0.000 0.857 111 K HN -0.095 nan 8.250 nan 0.000 0.535 112 V N 1.252 121.161 119.914 -0.008 0.000 2.656 112 V HA 0.259 4.379 4.120 -0.000 0.000 0.307 112 V C -0.449 175.641 176.094 -0.007 0.000 1.051 112 V CA -0.865 61.428 62.300 -0.011 0.000 0.893 112 V CB 2.001 33.817 31.823 -0.012 0.000 0.999 112 V HN -0.034 nan 8.190 nan 0.000 0.426 113 T N 5.255 119.801 114.554 -0.014 0.000 2.786 113 T HA 0.620 4.969 4.350 -0.000 0.000 0.283 113 T C -0.227 174.451 174.700 -0.037 0.000 0.992 113 T CA -0.176 61.916 62.100 -0.013 0.000 0.954 113 T CB 0.960 69.825 68.868 -0.005 0.000 0.934 113 T HN 0.407 nan 8.240 nan 0.000 0.440 114 I N 3.966 124.522 120.570 -0.022 0.000 2.371 114 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 114 I C -0.186 175.903 176.117 -0.045 0.000 1.028 114 I CA -0.537 60.744 61.300 -0.031 0.000 1.345 114 I CB 0.661 38.657 38.000 -0.006 0.000 1.407 114 I HN 0.348 nan 8.210 nan 0.000 0.501 115 L N 6.909 128.078 121.223 -0.091 0.000 2.280 115 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 115 L C -0.075 176.760 176.870 -0.057 0.000 1.023 115 L CA -0.509 54.264 54.840 -0.112 0.000 0.819 115 L CB 0.620 42.514 42.059 -0.274 0.000 1.212 115 L HN 0.568 nan 8.230 nan 0.000 0.420 116 N N 3.451 122.144 118.700 -0.011 0.000 2.406 116 N HA 0.534 5.274 4.740 -0.000 0.000 0.251 116 N C 0.129 175.640 175.510 0.002 0.000 1.069 116 N CA 0.107 53.156 53.050 -0.001 0.000 0.947 116 N CB 1.856 40.352 38.487 0.015 0.000 1.111 116 N HN 0.907 nan 8.380 nan 0.000 0.497 117 G N 0.165 108.957 108.800 -0.013 0.000 2.337 117 G HA2 0.342 4.301 3.960 -0.000 0.000 0.298 117 G HA3 0.342 4.301 3.960 -0.000 0.000 0.298 117 G C -1.703 173.184 174.900 -0.021 0.000 1.335 117 G CA -0.719 44.377 45.100 -0.007 0.000 0.875 117 G HN 0.559 nan 8.290 nan 0.000 0.579 118 A N -0.064 122.751 122.820 -0.009 0.000 2.363 118 A HA 0.647 4.967 4.320 -0.000 0.000 0.270 118 A C 1.736 179.318 177.584 -0.003 0.000 1.121 118 A CA 0.904 52.937 52.037 -0.006 0.000 0.800 118 A CB 0.630 19.636 19.000 0.010 0.000 1.052 118 A HN 2.182 nan 8.150 nan 0.000 0.493 119 S N 1.717 117.419 115.700 0.002 0.000 2.383 119 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 119 S C 1.733 176.341 174.600 0.013 0.000 1.030 119 S CA 1.493 59.689 58.200 -0.007 0.000 1.002 119 S CB -0.498 62.706 63.200 0.008 0.000 0.829 119 S HN 0.875 nan 8.310 nan 0.000 0.467 120 Q N 1.605 121.425 119.800 0.033 0.000 2.170 120 Q HA -0.181 4.159 4.340 -0.000 0.000 0.203 120 Q C 0.874 176.889 176.000 0.024 0.000 0.976 120 Q CA 1.746 57.567 55.803 0.030 0.000 0.858 120 Q CB -0.690 28.068 28.738 0.033 0.000 0.907 120 Q HN 0.535 nan 8.270 nan 0.000 0.433 121 D N 0.827 121.240 120.400 0.022 0.000 2.183 121 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 121 D C 2.202 178.522 176.300 0.034 0.000 0.962 121 D CA 0.620 54.636 54.000 0.027 0.000 0.849 121 D CB 0.089 40.905 40.800 0.027 0.000 0.978 121 D HN 0.251 nan 8.370 nan 0.000 0.488 122 L N 0.262 121.499 121.223 0.022 0.000 2.249 122 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 122 L C 2.437 179.319 176.870 0.020 0.000 1.090 122 L CA 0.185 55.041 54.840 0.027 0.000 0.802 122 L CB -0.005 42.036 42.059 -0.030 0.000 0.947 122 L HN -0.085 nan 8.230 nan 0.000 0.453 123 I N 0.710 121.280 120.570 -0.001 0.000 2.163 123 I HA -0.220 3.949 4.170 -0.000 0.000 0.243 123 I C -0.459 175.671 176.117 0.022 0.000 1.085 123 I CA 1.596 62.893 61.300 -0.004 0.000 1.347 123 I CB -1.092 36.901 38.000 -0.011 0.000 1.044 123 I HN 0.217 nan 8.210 nan 0.000 0.408 124 P HA -0.116 nan 4.420 nan 0.000 0.230 124 P C 0.956 178.287 177.300 0.052 0.000 1.158 124 P CA 1.082 64.203 63.100 0.035 0.000 0.769 124 P CB -0.021 31.696 31.700 0.029 0.000 0.807 125 Q N -1.244 118.605 119.800 0.081 0.000 2.392 125 Q HA 0.151 4.490 4.340 -0.000 0.000 0.203 125 Q C 1.749 177.863 176.000 0.190 0.000 0.917 125 Q CA 0.131 56.005 55.803 0.119 0.000 0.939 125 Q CB -0.231 28.602 28.738 0.159 0.000 1.063 125 Q HN 0.310 nan 8.270 nan 0.000 0.516 126 L N 0.589 121.914 121.223 0.171 0.000 2.046 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 126 L C 2.209 179.171 176.870 0.152 0.000 1.077 126 L CA 1.372 56.335 54.840 0.206 0.000 0.747 126 L CB -0.266 41.838 42.059 0.076 0.000 0.896 126 L HN 0.160 nan 8.230 nan 0.000 0.432 127 K N -0.097 120.354 120.400 0.084 0.000 2.097 127 K HA -0.194 4.125 4.320 -0.000 0.000 0.205 127 K C 2.185 178.808 176.600 0.039 0.000 1.050 127 K CA 1.173 57.492 56.287 0.054 0.000 0.938 127 K CB 0.021 32.542 32.500 0.035 0.000 0.718 127 K HN 0.176 nan 8.250 nan 0.000 0.442 128 K N 1.136 121.554 120.400 0.030 0.000 2.067 128 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 128 K C 2.037 178.604 176.600 -0.054 0.000 1.048 128 K CA 1.203 57.486 56.287 -0.007 0.000 0.954 128 K CB 0.192 32.687 32.500 -0.008 0.000 0.737 128 K HN -0.126 nan 8.250 nan 0.000 0.444 129 K N -0.941 119.402 120.400 -0.096 0.000 2.202 129 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 129 K C 0.747 177.071 176.600 -0.460 0.000 1.051 129 K CA 0.695 56.781 56.287 -0.335 0.000 0.977 129 K CB 0.297 32.499 32.500 -0.496 0.000 0.792 129 K HN 0.121 nan 8.250 nan 0.000 0.469 130 Y N 0.755 121.053 120.300 -0.003 0.000 2.555 130 Y HA 0.179 4.729 4.550 -0.000 0.000 0.259 130 Y C -0.444 175.455 175.900 -0.003 0.000 1.179 130 Y CA -0.520 57.578 58.100 -0.004 0.000 1.230 130 Y CB 0.738 39.194 38.460 -0.006 0.000 1.146 130 Y HN 0.063 nan 8.280 nan 0.000 0.526 131 D N -0.255 120.190 120.400 0.075 0.000 2.911 131 D HA -0.154 4.485 4.640 -0.000 0.000 0.227 131 D C -0.456 175.878 176.300 0.057 0.000 1.164 131 D CA 0.507 54.536 54.000 0.048 0.000 0.782 131 D CB -1.366 39.453 40.800 0.032 0.000 1.094 131 D HN 0.052 nan 8.370 nan 0.000 0.425 132 V N 0.608 120.566 119.914 0.074 0.000 2.583 132 V HA 0.124 4.244 4.120 -0.000 0.000 0.287 132 V C 1.381 177.497 176.094 0.037 0.000 1.051 132 V CA 0.052 62.384 62.300 0.053 0.000 1.010 132 V CB 1.880 33.736 31.823 0.054 0.000 0.988 132 V HN 0.035 nan 8.190 nan 0.000 0.478 133 D N 2.764 123.181 120.400 0.029 0.000 2.458 133 D HA 0.072 4.712 4.640 -0.000 0.000 0.252 133 D C 0.781 177.093 176.300 0.021 0.000 1.221 133 D CA 1.230 55.244 54.000 0.024 0.000 0.985 133 D CB 0.355 41.168 40.800 0.023 0.000 1.050 133 D HN 0.711 nan 8.370 nan 0.000 0.411 134 T N -1.368 113.197 114.554 0.020 0.000 2.916 134 T HA 0.647 4.996 4.350 -0.000 0.000 0.292 134 T C -0.107 174.601 174.700 0.012 0.000 1.055 134 T CA -0.930 61.179 62.100 0.015 0.000 1.009 134 T CB 1.276 70.157 68.868 0.023 0.000 1.118 134 T HN 0.083 nan 8.240 nan 0.000 0.497 135 L N 1.710 122.935 121.223 0.004 0.000 2.325 135 L HA 0.412 4.752 4.340 -0.000 0.000 0.279 135 L C 0.652 177.529 176.870 0.011 0.000 1.054 135 L CA -0.873 53.967 54.840 0.001 0.000 0.804 135 L CB 0.892 42.943 42.059 -0.013 0.000 1.200 135 L HN 0.753 nan 8.230 nan 0.000 0.436 136 D N 1.916 122.324 120.400 0.014 0.000 2.271 136 D HA 0.092 4.732 4.640 -0.000 0.000 0.206 136 D C 0.245 176.548 176.300 0.005 0.000 0.967 136 D CA 1.055 55.067 54.000 0.021 0.000 0.867 136 D CB 0.882 41.701 40.800 0.032 0.000 0.960 136 D HN 0.397 nan 8.370 nan 0.000 0.509 137 M N 0.471 120.071 119.600 0.000 0.000 2.471 137 M HA 0.279 4.759 4.480 -0.000 0.000 0.284 137 M C -2.410 173.891 176.300 0.002 0.000 1.203 137 M CA -0.484 54.813 55.300 -0.006 0.000 0.915 137 M CB 2.689 35.285 32.600 -0.008 0.000 1.734 137 M HN -0.389 nan 8.290 nan 0.000 0.485 138 V N 3.765 123.686 119.914 0.012 0.000 2.577 138 V HA 0.549 4.669 4.120 -0.000 0.000 0.303 138 V C -1.420 174.702 176.094 0.046 0.000 1.042 138 V CA -0.585 61.713 62.300 -0.003 0.000 0.872 138 V CB 1.823 33.623 31.823 -0.038 0.000 0.998 138 V HN 0.714 nan 8.190 nan 0.000 0.423 139 F N 6.291 126.157 119.950 -0.141 0.000 2.388 139 F HA 0.747 5.274 4.527 -0.000 0.000 0.358 139 F C -0.805 174.835 175.800 -0.266 0.000 1.122 139 F CA -1.271 56.635 58.000 -0.157 0.000 1.056 139 F CB 1.157 40.092 39.000 -0.109 0.000 1.155 139 F HN 0.296 nan 8.300 nan 0.000 0.461 140 L N 6.405 127.159 121.223 -0.781 0.000 2.257 140 L HA 0.368 4.708 4.340 -0.000 0.000 0.290 140 L C -0.188 175.949 176.870 -1.221 0.000 1.044 140 L CA 0.085 54.282 54.840 -1.072 0.000 0.810 140 L CB 1.091 42.360 42.059 -1.316 0.000 1.193 140 L HN 0.562 nan 8.230 nan 0.000 0.425 141 D N 0.267 120.168 120.400 -0.832 0.000 3.120 141 D HA 0.081 4.721 4.640 -0.000 0.000 0.331 141 D C -0.004 176.295 176.300 -0.001 0.000 1.595 141 D CA -0.160 53.610 54.000 -0.384 0.000 0.771 141 D CB 0.196 40.596 40.800 -0.666 0.000 1.274 141 D HN 0.542 nan 8.370 nan 0.000 0.503 142 H N -1.927 117.104 119.070 -0.065 0.000 3.330 142 H HA 0.453 5.009 4.556 -0.000 0.000 0.229 142 H C 0.067 175.512 175.328 0.195 0.000 1.635 142 H CA -1.041 54.953 56.048 -0.091 0.000 1.676 142 H CB -0.729 28.893 29.762 -0.232 0.000 1.440 142 H HN -0.006 nan 8.280 nan 0.000 0.967 143 W N 1.172 122.454 121.300 -0.030 0.000 2.223 143 W HA 0.093 4.753 4.660 -0.000 0.000 0.334 143 W C 1.010 177.390 176.519 -0.231 0.000 1.334 143 W CA -1.023 56.255 57.345 -0.112 0.000 1.246 143 W CB 0.671 30.069 29.460 -0.103 0.000 1.184 143 W HN 0.372 nan 8.180 nan 0.000 0.563 144 K N 1.875 122.265 120.400 -0.016 0.000 2.211 144 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 144 K C 1.386 177.808 176.600 -0.296 0.000 1.050 144 K CA 1.395 57.433 56.287 -0.416 0.000 0.945 144 K CB -0.691 31.553 32.500 -0.426 0.000 0.732 144 K HN 0.604 nan 8.250 nan 0.000 0.451 145 D N 0.395 120.721 120.400 -0.122 0.000 2.378 145 D HA -0.153 4.487 4.640 -0.000 0.000 0.222 145 D C 1.116 177.387 176.300 -0.048 0.000 0.980 145 D CA 0.573 54.532 54.000 -0.070 0.000 0.907 145 D CB 0.081 40.859 40.800 -0.036 0.000 0.899 145 D HN -0.040 nan 8.370 nan 0.000 0.527 146 R N -0.626 119.813 120.500 -0.101 0.000 2.290 146 R HA 0.068 4.408 4.340 -0.000 0.000 0.197 146 R C 1.466 177.787 176.300 0.034 0.000 0.913 146 R CA -0.057 55.971 56.100 -0.120 0.000 1.040 146 R CB -0.854 29.212 30.300 -0.391 0.000 0.992 146 R HN 0.247 nan 8.270 nan 0.000 0.500 147 Y N 0.979 121.178 120.300 -0.167 0.000 2.128 147 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 147 Y C 2.179 178.111 175.900 0.053 0.000 1.154 147 Y CA 0.708 58.739 58.100 -0.115 0.000 1.149 147 Y CB -0.789 37.426 38.460 -0.409 0.000 0.976 147 Y HN -0.036 nan 8.280 nan 0.000 0.505 148 L N 1.142 122.542 121.223 0.293 0.000 1.988 148 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 148 L C -0.615 176.295 176.870 0.068 0.000 1.071 148 L CA 1.868 56.844 54.840 0.227 0.000 0.744 148 L CB -1.904 40.237 42.059 0.135 0.000 0.893 148 L HN -0.007 nan 8.230 nan 0.000 0.433 149 P HA -0.130 nan 4.420 nan 0.000 0.218 149 P C 0.728 178.049 177.300 0.036 0.000 1.149 149 P CA 1.519 64.626 63.100 0.013 0.000 0.817 149 P CB -0.101 31.607 31.700 0.014 0.000 0.785 150 D N -0.943 119.504 120.400 0.078 0.000 2.183 150 D HA -0.078 4.561 4.640 -0.000 0.000 0.203 150 D C 1.931 178.269 176.300 0.064 0.000 0.969 150 D CA 1.230 55.276 54.000 0.078 0.000 0.842 150 D CB -0.899 39.979 40.800 0.130 0.000 0.957 150 D HN 0.126 nan 8.370 nan 0.000 0.484 151 T N 1.025 115.641 114.554 0.104 0.000 2.708 151 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 151 T C 2.200 176.964 174.700 0.105 0.000 1.037 151 T CA 0.574 62.763 62.100 0.149 0.000 1.146 151 T CB -0.240 68.808 68.868 0.300 0.000 0.865 151 T HN 0.122 nan 8.240 nan 0.000 0.435 152 L N 0.310 121.545 121.223 0.019 0.000 2.046 152 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 152 L C 2.457 179.338 176.870 0.018 0.000 1.077 152 L CA 0.831 55.664 54.840 -0.012 0.000 0.747 152 L CB -0.548 41.452 42.059 -0.100 0.000 0.896 152 L HN 0.218 nan 8.230 nan 0.000 0.432 153 L N -0.260 120.972 121.223 0.015 0.000 2.056 153 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 153 L C 2.330 179.205 176.870 0.008 0.000 1.078 153 L CA 1.577 56.426 54.840 0.014 0.000 0.749 153 L CB -0.364 41.705 42.059 0.016 0.000 0.901 153 L HN 0.087 nan 8.230 nan 0.000 0.433 154 L N -0.715 120.512 121.223 0.006 0.000 2.042 154 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 154 L C 2.529 179.371 176.870 -0.046 0.000 1.076 154 L CA 1.679 56.508 54.840 -0.018 0.000 0.749 154 L CB -0.567 41.480 42.059 -0.020 0.000 0.893 154 L HN 0.357 nan 8.230 nan 0.000 0.432 155 E N -0.093 120.083 120.200 -0.040 0.000 2.051 155 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 155 E C 2.178 178.773 176.600 -0.008 0.000 0.991 155 E CA 1.231 57.589 56.400 -0.070 0.000 0.799 155 E CB -0.067 29.646 29.700 0.021 0.000 0.748 155 E HN 0.314 nan 8.360 nan 0.000 0.449 156 K N 0.513 120.923 120.400 0.017 0.000 2.103 156 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 156 K C 1.746 178.356 176.600 0.017 0.000 1.048 156 K CA 1.316 57.618 56.287 0.025 0.000 0.930 156 K CB -0.054 32.460 32.500 0.023 0.000 0.716 156 K HN 0.164 nan 8.250 nan 0.000 0.444 157 C N 0.305 119.609 119.300 0.008 0.000 2.576 157 C HA 0.216 4.675 4.460 -0.000 0.000 0.267 157 C C 1.227 176.221 174.990 0.006 0.000 1.364 157 C CA 0.373 59.396 59.018 0.009 0.000 1.723 157 C CB -0.962 26.783 27.740 0.008 0.000 1.778 157 C HN 0.803 nan 8.230 nan 0.000 0.572 158 G N 0.725 109.524 108.800 -0.001 0.000 2.160 158 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 158 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 158 G C 0.455 175.350 174.900 -0.009 0.000 1.022 158 G CA 0.282 45.383 45.100 0.002 0.000 0.741 158 G HN 0.547 nan 8.290 nan 0.000 0.508 159 L N -0.767 120.436 121.223 -0.032 0.000 2.529 159 L HA 0.389 4.728 4.340 -0.000 0.000 0.223 159 L C 1.306 178.142 176.870 -0.055 0.000 1.113 159 L CA 0.218 55.039 54.840 -0.032 0.000 0.861 159 L CB 0.057 42.099 42.059 -0.029 0.000 1.012 159 L HN 0.229 nan 8.230 nan 0.000 0.461 160 L N 0.675 121.825 121.223 -0.121 0.000 2.309 160 L HA 0.461 4.801 4.340 -0.000 0.000 0.282 160 L C -0.205 176.655 176.870 -0.017 0.000 1.036 160 L CA -0.752 53.980 54.840 -0.179 0.000 0.806 160 L CB 1.371 43.054 42.059 -0.626 0.000 1.220 160 L HN 0.108 nan 8.230 nan 0.000 0.429 161 R N 1.027 121.591 120.500 0.107 0.000 2.919 161 R HA 0.468 4.808 4.340 -0.000 0.000 0.260 161 R C -0.775 175.686 176.300 0.267 0.000 1.067 161 R CA -1.151 55.062 56.100 0.189 0.000 1.003 161 R CB 0.639 30.997 30.300 0.096 0.000 1.192 161 R HN 0.325 nan 8.270 nan 0.000 0.488 162 K N 0.328 120.811 120.400 0.139 0.000 2.453 162 K HA 0.219 4.539 4.320 -0.000 0.000 0.280 162 K C 0.242 176.875 176.600 0.055 0.000 1.045 162 K CA 1.393 57.699 56.287 0.032 0.000 1.059 162 K CB -0.216 32.262 32.500 -0.037 0.000 0.901 162 K HN 0.865 nan 8.250 nan 0.000 0.475 163 G N 2.595 111.427 108.800 0.054 0.000 2.194 163 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 163 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 163 G C 0.165 175.095 174.900 0.050 0.000 0.987 163 G CA 0.112 45.248 45.100 0.060 0.000 0.635 163 G HN 0.655 nan 8.290 nan 0.000 0.520 164 T N 1.299 115.909 114.554 0.092 0.000 2.902 164 T HA 0.411 4.761 4.350 -0.000 0.000 0.301 164 T C 0.550 175.272 174.700 0.038 0.000 1.012 164 T CA 0.369 62.506 62.100 0.062 0.000 1.151 164 T CB 1.852 70.770 68.868 0.083 0.000 0.946 164 T HN 0.482 nan 8.240 nan 0.000 0.542 165 V N 5.917 125.798 119.914 -0.054 0.000 2.370 165 V HA 0.361 4.480 4.120 -0.000 0.000 0.279 165 V C 0.202 176.303 176.094 0.011 0.000 1.029 165 V CA -0.706 61.529 62.300 -0.108 0.000 0.870 165 V CB 0.990 32.587 31.823 -0.377 0.000 0.984 165 V HN 0.672 nan 8.190 nan 0.000 0.451 166 L N 5.803 127.087 121.223 0.103 0.000 2.309 166 L HA 0.601 4.941 4.340 -0.000 0.000 0.282 166 L C -0.671 176.282 176.870 0.137 0.000 1.036 166 L CA -0.619 54.297 54.840 0.127 0.000 0.806 166 L CB 1.587 43.772 42.059 0.210 0.000 1.220 166 L HN 0.441 nan 8.230 nan 0.000 0.429 167 L N 3.560 124.863 121.223 0.133 0.000 2.404 167 L HA 0.722 5.062 4.340 -0.000 0.000 0.272 167 L C -0.512 176.464 176.870 0.177 0.000 0.980 167 L CA -0.166 54.795 54.840 0.201 0.000 0.836 167 L CB 1.532 43.725 42.059 0.224 0.000 1.238 167 L HN 0.651 nan 8.230 nan 0.000 0.408 168 A N 3.422 126.327 122.820 0.141 0.000 2.303 168 A HA 0.614 4.934 4.320 -0.000 0.000 0.320 168 A C -0.810 176.874 177.584 0.166 0.000 1.192 168 A CA -0.603 51.418 52.037 -0.027 0.000 0.821 168 A CB 0.701 19.667 19.000 -0.056 0.000 1.188 168 A HN 0.678 nan 8.150 nan 0.000 0.492 169 D N 1.494 121.963 120.400 0.115 0.000 2.313 169 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 169 D C 0.377 176.829 176.300 0.254 0.000 1.094 169 D CA 0.612 54.747 54.000 0.226 0.000 0.925 169 D CB 0.371 41.284 40.800 0.188 0.000 1.188 169 D HN 0.539 nan 8.370 nan 0.000 0.430 170 N N 1.086 119.901 118.700 0.193 0.000 2.818 170 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 170 N C 1.178 176.752 175.510 0.106 0.000 1.108 170 N CA 0.866 53.997 53.050 0.135 0.000 0.745 170 N CB -1.696 36.855 38.487 0.106 0.000 1.104 170 N HN 0.354 nan 8.380 nan 0.000 0.557 171 V N -2.648 117.370 119.914 0.172 0.000 3.078 171 V HA -0.061 4.059 4.120 -0.000 0.000 0.265 171 V C 1.929 178.101 176.094 0.130 0.000 1.122 171 V CA 1.102 63.509 62.300 0.178 0.000 1.141 171 V CB -0.189 31.808 31.823 0.289 0.000 0.735 171 V HN 0.248 nan 8.190 nan 0.000 0.498 172 I N -0.015 120.631 120.570 0.126 0.000 2.899 172 I HA 0.275 4.444 4.170 -0.000 0.000 0.257 172 I C 0.767 176.913 176.117 0.048 0.000 1.115 172 I CA 0.864 62.214 61.300 0.082 0.000 1.451 172 I CB 0.220 38.280 38.000 0.101 0.000 1.251 172 I HN 0.207 nan 8.210 nan 0.000 0.456 173 V N 2.584 122.531 119.914 0.056 0.000 2.525 173 V HA 0.277 4.396 4.120 -0.000 0.000 0.299 173 V C -1.900 174.222 176.094 0.047 0.000 1.034 173 V CA -0.889 61.434 62.300 0.038 0.000 0.863 173 V CB 2.051 33.900 31.823 0.043 0.000 0.999 173 V HN -0.017 nan 8.190 nan 0.000 0.423 174 P HA 0.111 nan 4.420 nan 0.000 0.225 174 P C 0.666 177.950 177.300 -0.026 0.000 1.148 174 P CA 1.413 64.504 63.100 -0.016 0.000 0.779 174 P CB 0.102 31.779 31.700 -0.038 0.000 0.780 175 G N -1.074 107.711 108.800 -0.024 0.000 2.674 175 G HA2 0.095 4.055 3.960 -0.000 0.000 0.686 175 G HA3 0.095 4.055 3.960 -0.000 0.000 0.686 175 G C -0.354 174.502 174.900 -0.074 0.000 1.195 175 G CA -0.356 44.730 45.100 -0.023 0.000 0.776 175 G HN 0.122 nan 8.290 nan 0.000 0.654 176 T N -0.281 114.251 114.554 -0.037 0.000 3.504 176 T HA 0.651 5.000 4.350 -0.000 0.000 0.286 176 T C -1.049 173.688 174.700 0.062 0.000 1.530 176 T CA -0.489 61.577 62.100 -0.058 0.000 1.652 176 T CB 1.918 70.711 68.868 -0.126 0.000 0.895 176 T HN 0.391 nan 8.240 nan 0.000 0.674 177 P HA -0.040 nan 4.420 nan 0.000 0.217 177 P C 0.862 178.195 177.300 0.055 0.000 1.150 177 P CA 1.067 64.187 63.100 0.034 0.000 0.832 177 P CB 0.289 31.992 31.700 0.006 0.000 0.787 178 D N -0.983 119.456 120.400 0.065 0.000 2.144 178 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 178 D C 1.788 178.172 176.300 0.140 0.000 0.978 178 D CA 0.765 54.813 54.000 0.079 0.000 0.833 178 D CB -0.937 39.899 40.800 0.060 0.000 0.961 178 D HN 0.137 nan 8.370 nan 0.000 0.470 179 F N 1.372 121.353 119.950 0.052 0.000 2.146 179 F HA -0.079 4.447 4.527 -0.000 0.000 0.298 179 F C 2.082 177.942 175.800 0.100 0.000 1.096 179 F CA 1.034 59.102 58.000 0.113 0.000 1.275 179 F CB -0.281 38.810 39.000 0.152 0.000 1.008 179 F HN -0.138 nan 8.300 nan 0.000 0.480 180 L N -0.035 121.197 121.223 0.016 0.000 2.046 180 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 180 L C 2.803 179.589 176.870 -0.140 0.000 1.077 180 L CA 1.188 55.963 54.840 -0.108 0.000 0.747 180 L CB -1.130 40.945 42.059 0.026 0.000 0.896 180 L HN 0.290 nan 8.230 nan 0.000 0.432 181 A N -0.798 121.992 122.820 -0.051 0.000 1.933 181 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 181 A C 2.144 179.704 177.584 -0.040 0.000 1.175 181 A CA 1.524 53.541 52.037 -0.034 0.000 0.628 181 A CB -0.786 18.219 19.000 0.009 0.000 0.814 181 A HN 0.479 nan 8.150 nan 0.000 0.444 182 Y N 1.248 121.451 120.300 -0.161 0.000 2.089 182 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 182 Y C 2.511 178.277 175.900 -0.223 0.000 1.139 182 Y CA 2.410 60.414 58.100 -0.160 0.000 1.123 182 Y CB -0.672 37.693 38.460 -0.158 0.000 0.980 182 Y HN 0.203 nan 8.280 nan 0.000 0.493 183 V N -0.539 118.948 119.914 -0.711 0.000 2.427 183 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 183 V C 2.094 177.963 176.094 -0.374 0.000 1.051 183 V CA 2.041 63.852 62.300 -0.815 0.000 1.048 183 V CB -0.824 30.391 31.823 -1.013 0.000 0.666 183 V HN 0.341 nan 8.190 nan 0.000 0.456 184 R N 1.125 121.460 120.500 -0.275 0.000 2.276 184 R HA 0.143 4.483 4.340 -0.000 0.000 0.203 184 R C 2.121 178.353 176.300 -0.112 0.000 1.017 184 R CA 0.886 56.898 56.100 -0.147 0.000 1.010 184 R CB -0.348 29.885 30.300 -0.112 0.000 0.900 184 R HN 0.646 nan 8.270 nan 0.000 0.469 185 G N -0.369 108.349 108.800 -0.137 0.000 3.088 185 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.217 185 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.217 185 G C 0.018 174.867 174.900 -0.085 0.000 1.159 185 G CA -0.163 44.886 45.100 -0.085 0.000 0.760 185 G HN 0.125 nan 8.290 nan 0.000 0.550 186 S N 0.044 115.669 115.700 -0.125 0.000 2.472 186 S HA 0.418 4.888 4.470 -0.000 0.000 0.303 186 S C 1.443 176.024 174.600 -0.032 0.000 1.099 186 S CA 0.185 58.334 58.200 -0.085 0.000 1.077 186 S CB 1.578 64.685 63.200 -0.155 0.000 1.031 186 S HN 0.258 nan 8.310 nan 0.000 0.487 187 S N 3.167 118.840 115.700 -0.045 0.000 2.603 187 S HA 0.027 4.497 4.470 -0.000 0.000 0.220 187 S C 1.244 175.762 174.600 -0.137 0.000 0.967 187 S CA 0.309 58.469 58.200 -0.067 0.000 0.920 187 S CB -0.155 63.009 63.200 -0.061 0.000 0.773 187 S HN 0.539 nan 8.310 nan 0.000 0.529 188 S N 0.776 116.361 115.700 -0.191 0.000 2.603 188 S HA 0.349 4.819 4.470 -0.000 0.000 0.220 188 S C -0.455 173.702 174.600 -0.738 0.000 0.967 188 S CA 0.035 57.945 58.200 -0.482 0.000 0.920 188 S CB -0.259 62.655 63.200 -0.476 0.000 0.773 188 S HN 0.576 nan 8.310 nan 0.000 0.529 189 F N 1.478 121.363 119.950 -0.108 0.000 2.539 189 F HA 0.386 4.913 4.527 -0.000 0.000 0.318 189 F C -0.004 175.759 175.800 -0.062 0.000 1.135 189 F CA -1.050 56.913 58.000 -0.061 0.000 0.915 189 F CB 1.416 40.368 39.000 -0.081 0.000 1.176 189 F HN -0.137 nan 8.300 nan 0.000 0.440 190 E N 2.856 123.124 120.200 0.113 0.000 2.115 190 E HA 0.475 4.825 4.350 -0.000 0.000 0.282 190 E C -1.195 175.470 176.600 0.109 0.000 0.987 190 E CA -0.472 55.973 56.400 0.076 0.000 0.797 190 E CB 1.164 30.892 29.700 0.046 0.000 1.086 190 E HN 0.495 nan 8.360 nan 0.000 0.397 191 C N 2.479 121.825 119.300 0.077 0.000 2.493 191 C HA 0.609 5.069 4.460 -0.000 0.000 0.326 191 C C 0.129 175.141 174.990 0.037 0.000 1.200 191 C CA -0.603 58.458 59.018 0.072 0.000 1.739 191 C CB 1.522 29.287 27.740 0.040 0.000 2.300 191 C HN 0.634 nan 8.230 nan 0.000 0.500 192 T N 0.599 115.168 114.554 0.025 0.000 2.848 192 T HA 0.366 4.715 4.350 -0.000 0.000 0.285 192 T C -1.079 173.510 174.700 -0.185 0.000 0.995 192 T CA -0.236 61.794 62.100 -0.116 0.000 0.970 192 T CB 0.955 69.711 68.868 -0.187 0.000 0.976 192 T HN 0.759 nan 8.240 nan 0.000 0.441 193 H N 1.591 120.472 119.070 -0.314 0.000 2.489 193 H HA 0.501 5.057 4.556 -0.000 0.000 0.322 193 H C -1.516 173.550 175.328 -0.436 0.000 1.091 193 H CA -0.517 55.389 56.048 -0.236 0.000 1.291 193 H CB 0.427 30.126 29.762 -0.105 0.000 1.436 193 H HN 0.555 nan 8.280 nan 0.000 0.480 194 Y N 2.886 122.876 120.300 -0.516 0.000 2.388 194 Y HA 0.226 4.775 4.550 -0.000 0.000 0.328 194 Y C 0.288 175.903 175.900 -0.476 0.000 0.963 194 Y CA -0.622 57.277 58.100 -0.336 0.000 1.240 194 Y CB 1.420 39.790 38.460 -0.151 0.000 1.118 194 Y HN 0.553 nan 8.280 nan 0.000 0.484 195 S N 2.312 117.893 115.700 -0.198 0.000 2.548 195 S HA 0.575 5.045 4.470 -0.000 0.000 0.277 195 S C 0.169 174.685 174.600 -0.139 0.000 1.315 195 S CA 0.187 58.316 58.200 -0.120 0.000 1.050 195 S CB 0.703 63.899 63.200 -0.007 0.000 0.918 195 S HN 0.757 nan 8.310 nan 0.000 0.497 196 S N 2.674 118.237 115.700 -0.228 0.000 3.497 196 S HA 0.672 5.142 4.470 -0.000 0.000 0.319 196 S C -2.187 172.051 174.600 -0.604 0.000 1.195 196 S CA -0.501 57.514 58.200 -0.308 0.000 1.118 196 S CB 0.026 63.185 63.200 -0.068 0.000 1.495 196 S HN 0.673 nan 8.310 nan 0.000 0.655 197 Y N 0.799 121.122 120.300 0.038 0.000 2.477 197 Y HA 0.609 5.159 4.550 -0.000 0.000 0.347 197 Y C -0.406 175.513 175.900 0.032 0.000 0.981 197 Y CA -0.788 57.334 58.100 0.037 0.000 1.033 197 Y CB 1.239 39.715 38.460 0.027 0.000 1.245 197 Y HN 0.560 nan 8.280 nan 0.000 0.455 198 L N 4.783 126.127 121.223 0.200 0.000 2.525 198 L HA 0.053 4.392 4.340 -0.000 0.000 0.278 198 L C 0.527 177.478 176.870 0.135 0.000 1.218 198 L CA -0.228 54.710 54.840 0.164 0.000 0.878 198 L CB 0.221 42.384 42.059 0.174 0.000 1.127 198 L HN 0.657 nan 8.230 nan 0.000 0.492 199 E N 4.945 125.166 120.200 0.034 0.000 2.765 199 E HA -0.240 4.110 4.350 -0.000 0.000 0.256 199 E C -0.379 176.160 176.600 -0.102 0.000 0.935 199 E CA 0.208 56.422 56.400 -0.310 0.000 0.954 199 E CB -0.367 28.987 29.700 -0.576 0.000 0.908 199 E HN 0.661 nan 8.360 nan 0.000 0.500 200 Y N -1.019 119.353 120.300 0.120 0.000 4.668 200 Y HA -0.311 4.238 4.550 -0.000 0.000 0.234 200 Y C 0.574 176.563 175.900 0.148 0.000 1.056 200 Y CA 1.493 59.664 58.100 0.118 0.000 2.025 200 Y CB -2.599 35.930 38.460 0.114 0.000 1.613 200 Y HN 0.766 nan 8.280 nan 0.000 0.653 201 M N -3.540 116.172 119.600 0.188 0.000 2.843 201 M HA 0.707 5.187 4.480 -0.000 0.000 0.273 201 M C 0.113 176.445 176.300 0.053 0.000 1.286 201 M CA -1.154 54.218 55.300 0.121 0.000 0.807 201 M CB 1.583 34.261 32.600 0.131 0.000 1.684 201 M HN -0.320 nan 8.290 nan 0.000 0.458 202 K N 0.577 120.987 120.400 0.016 0.000 2.399 202 K HA 0.357 4.676 4.320 -0.000 0.000 0.204 202 K C -0.339 176.383 176.600 0.203 0.000 1.023 202 K CA -0.038 56.225 56.287 -0.041 0.000 1.127 202 K CB 0.366 32.763 32.500 -0.172 0.000 0.856 202 K HN 0.553 nan 8.250 nan 0.000 0.514 203 V N 2.271 122.295 119.914 0.183 0.000 2.585 203 V HA -0.018 4.101 4.120 -0.000 0.000 0.296 203 V C 0.820 177.059 176.094 0.242 0.000 1.035 203 V CA -0.328 62.076 62.300 0.173 0.000 1.084 203 V CB 0.969 32.848 31.823 0.094 0.000 0.953 203 V HN -0.082 nan 8.190 nan 0.000 0.483 204 V N 5.074 125.083 119.914 0.159 0.000 2.637 204 V HA 0.213 4.333 4.120 -0.000 0.000 0.296 204 V C 0.190 176.301 176.094 0.028 0.000 1.046 204 V CA 0.343 62.654 62.300 0.019 0.000 1.066 204 V CB 1.286 33.093 31.823 -0.027 0.000 0.968 204 V HN 1.059 nan 8.190 nan 0.000 0.483 205 D N 1.995 122.390 120.400 -0.008 0.000 2.732 205 D HA 0.812 5.452 4.640 -0.000 0.000 0.292 205 D C -0.195 176.125 176.300 0.034 0.000 1.135 205 D CA 0.145 54.173 54.000 0.047 0.000 1.071 205 D CB 2.341 43.190 40.800 0.080 0.000 1.457 205 D HN 0.756 nan 8.370 nan 0.000 0.547 206 G N -0.435 108.419 108.800 0.091 0.000 2.692 206 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 206 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 206 G C -1.602 173.341 174.900 0.071 0.000 1.423 206 G CA -0.630 44.479 45.100 0.014 0.000 0.843 206 G HN 0.422 nan 8.290 nan 0.000 0.486 207 L N 0.034 121.270 121.223 0.020 0.000 2.331 207 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 207 L C -0.283 176.691 176.870 0.173 0.000 1.022 207 L CA -0.913 54.019 54.840 0.153 0.000 0.812 207 L CB 2.165 44.331 42.059 0.179 0.000 1.257 207 L HN 0.482 nan 8.230 nan 0.000 0.435 208 E N 2.257 122.624 120.200 0.278 0.000 2.151 208 E HA 0.246 4.595 4.350 -0.000 0.000 0.275 208 E C -0.990 175.786 176.600 0.293 0.000 0.936 208 E CA -0.550 56.032 56.400 0.303 0.000 0.777 208 E CB 1.362 31.285 29.700 0.372 0.000 1.108 208 E HN 0.286 nan 8.360 nan 0.000 0.401 209 K N 2.629 123.198 120.400 0.281 0.000 2.234 209 K HA 0.665 4.985 4.320 -0.000 0.000 0.277 209 K C -1.467 175.253 176.600 0.199 0.000 1.038 209 K CA -0.580 55.861 56.287 0.258 0.000 0.888 209 K CB 0.931 33.644 32.500 0.356 0.000 1.091 209 K HN 0.475 nan 8.250 nan 0.000 0.467 210 A N 6.379 129.319 122.820 0.201 0.000 2.340 210 A HA 0.453 4.773 4.320 -0.000 0.000 0.297 210 A C -0.710 177.066 177.584 0.321 0.000 1.195 210 A CA -0.805 51.371 52.037 0.232 0.000 0.769 210 A CB 0.349 19.422 19.000 0.120 0.000 1.163 210 A HN 0.778 nan 8.150 nan 0.000 0.472 211 I N 2.822 123.550 120.570 0.262 0.000 2.315 211 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 211 I C -0.328 175.893 176.117 0.173 0.000 1.006 211 I CA -0.651 60.755 61.300 0.178 0.000 1.265 211 I CB 0.916 38.961 38.000 0.074 0.000 1.387 211 I HN 0.720 nan 8.210 nan 0.000 0.475 212 Y N 6.414 126.712 120.300 -0.003 0.000 2.511 212 Y HA 0.012 4.562 4.550 -0.000 0.000 0.332 212 Y C 1.029 176.803 175.900 -0.210 0.000 1.177 212 Y CA 0.272 58.204 58.100 -0.281 0.000 1.422 212 Y CB 0.690 39.039 38.460 -0.185 0.000 1.271 212 Y HN 0.522 nan 8.280 nan 0.000 0.550 213 Q N 4.342 123.668 119.800 -0.789 0.000 2.217 213 Q HA 0.315 4.655 4.340 -0.000 0.000 0.217 213 Q C 0.643 176.250 176.000 -0.655 0.000 0.844 213 Q CA 0.578 56.061 55.803 -0.534 0.000 0.957 213 Q CB 0.685 29.200 28.738 -0.372 0.000 1.127 213 Q HN 1.010 nan 8.270 nan 0.000 0.503 214 G N 1.254 109.274 108.800 -1.301 0.000 2.525 214 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.685 214 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.685 214 G C -2.423 172.076 174.900 -0.668 0.000 1.290 214 G CA -0.612 43.994 45.100 -0.824 0.000 0.915 214 G HN -0.077 nan 8.290 nan 0.000 0.548 215 P HA 0.275 nan 4.420 nan 0.000 0.220 215 P C 1.106 178.349 177.300 -0.096 0.000 1.148 215 P CA 2.927 65.989 63.100 -0.063 0.000 0.803 215 P CB -0.008 31.705 31.700 0.021 0.000 0.782 216 S N 0.000 115.627 115.700 -0.122 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 nan 58.200 nan 0.000 1.107 216 S CB 0.000 nan 63.200 nan 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517