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 3c3j_1_D DATA FIRST_RESID 5 DATA SEQUENCE YTPAAAATGT WTEEEIRHQP RAWIRSLTNI DALRSALNNF LEPLLRKENL DATA SEQUENCE RIILTGAGTS AFIGDIIAPW LASHTGKNFS AVPTTDLVTN PXDYLNPAHP DATA SEQUENCE LLLISFGRSG NSPESVAAVE LANQFVPECY HLPITCNEAG ALYQNAINSD DATA SEQUENCE NAFALLXPAE THDRGFAXTS SITTXXASCL AVFAPETINS QTFRDVADRC DATA SEQUENCE QAILTSLGDF SEGVFGYAPW KRIVYLGSGG LQGAARESAL KVLELTAGKL DATA SEQUENCE AAFYDSPTGF RHGPKSLVDD ETLVVVFVSS HPYTRQYDLD LLAELRRDNQ DATA SEQUENCE AXRVIAIAAE SSDIVAAGPH IILPPSRHFI DVEQAFCFLX YAQTFALXQS DATA SEQUENCE LHXGNTPDTP XXXXXXXXXX XGVIIHPWQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.872 175.900 -0.046 0.000 1.272 5 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 5 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 6 T N 5.182 119.766 114.554 0.049 0.000 2.853 6 T HA 0.215 4.565 4.350 -0.000 0.000 0.298 6 T C -2.109 172.606 174.700 0.025 0.000 0.978 6 T CA -0.715 61.403 62.100 0.031 0.000 1.152 6 T CB 0.605 69.473 68.868 0.000 0.000 0.914 6 T HN -0.000 nan 8.240 nan 0.000 0.539 7 P HA 0.337 nan 4.420 nan 0.000 0.271 7 P C -0.355 176.932 177.300 -0.022 0.000 1.218 7 P CA -0.577 62.527 63.100 0.008 0.000 0.780 7 P CB 0.473 32.188 31.700 0.025 0.000 0.901 8 A N 2.616 125.406 122.820 -0.051 0.000 2.386 8 A HA 0.457 4.777 4.320 -0.000 0.000 0.246 8 A C 0.652 178.180 177.584 -0.094 0.000 1.089 8 A CA -0.002 51.986 52.037 -0.082 0.000 0.790 8 A CB -0.487 18.438 19.000 -0.125 0.000 1.042 8 A HN 0.684 nan 8.150 nan 0.000 0.497 9 A N 0.126 122.888 122.820 -0.096 0.000 2.498 9 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 9 A C 0.746 178.250 177.584 -0.135 0.000 1.068 9 A CA 0.335 52.314 52.037 -0.096 0.000 0.766 9 A CB -0.272 18.678 19.000 -0.084 0.000 1.003 9 A HN 2.122 nan 8.150 nan 0.000 0.497 10 A N 2.387 125.136 122.820 -0.118 0.000 2.807 10 A HA 0.522 4.842 4.320 -0.000 0.000 0.307 10 A C 1.299 178.814 177.584 -0.116 0.000 1.532 10 A CA 0.241 52.203 52.037 -0.126 0.000 1.215 10 A CB -0.705 18.236 19.000 -0.098 0.000 1.127 10 A HN 1.763 nan 8.150 nan 0.000 0.543 11 A N 1.870 124.615 122.820 -0.125 0.000 2.067 11 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 11 A C 2.233 179.780 177.584 -0.061 0.000 1.158 11 A CA 2.035 54.018 52.037 -0.091 0.000 0.661 11 A CB -0.751 18.196 19.000 -0.090 0.000 0.801 11 A HN 1.061 nan 8.150 nan 0.000 0.452 12 T N -3.918 110.610 114.554 -0.044 0.000 3.035 12 T HA 0.276 4.626 4.350 -0.000 0.000 0.268 12 T C 1.565 176.236 174.700 -0.049 0.000 1.109 12 T CA 1.236 63.326 62.100 -0.016 0.000 1.119 12 T CB -0.478 68.410 68.868 0.033 0.000 0.900 12 T HN 1.678 nan 8.240 nan 0.000 0.503 13 G N 1.558 110.306 108.800 -0.088 0.000 2.155 13 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 13 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 13 G C 0.232 175.014 174.900 -0.197 0.000 0.983 13 G CA 0.592 45.606 45.100 -0.143 0.000 0.676 13 G HN 1.216 nan 8.290 nan 0.000 0.528 14 T N -3.706 110.767 114.554 -0.134 0.000 2.929 14 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 14 T C 1.091 175.723 174.700 -0.114 0.000 1.014 14 T CA -0.058 61.974 62.100 -0.112 0.000 1.051 14 T CB 1.475 70.354 68.868 0.018 0.000 1.028 14 T HN 0.232 nan 8.240 nan 0.000 0.485 15 W N 1.190 122.497 121.300 0.012 0.000 2.363 15 W HA -0.079 4.581 4.660 -0.000 0.000 0.296 15 W C 2.756 179.268 176.519 -0.010 0.000 1.212 15 W CA 1.129 58.476 57.345 0.002 0.000 1.260 15 W CB -0.899 28.567 29.460 0.011 0.000 1.131 15 W HN 0.714 nan 8.180 nan 0.000 0.530 16 T N -0.129 114.570 114.554 0.242 0.000 2.684 16 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 16 T C 1.478 176.233 174.700 0.092 0.000 1.036 16 T CA 1.782 63.969 62.100 0.145 0.000 1.148 16 T CB -0.437 68.511 68.868 0.134 0.000 0.863 16 T HN 0.299 nan 8.240 nan 0.000 0.436 17 E N 0.980 121.238 120.200 0.097 0.000 2.051 17 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 17 E C 2.145 178.770 176.600 0.042 0.000 0.991 17 E CA 1.235 57.705 56.400 0.117 0.000 0.799 17 E CB -0.038 29.729 29.700 0.111 0.000 0.748 17 E HN 0.580 nan 8.360 nan 0.000 0.449 18 E N 0.194 120.394 120.200 0.001 0.000 2.118 18 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 18 E C 2.047 178.466 176.600 -0.301 0.000 0.992 18 E CA 1.432 57.801 56.400 -0.052 0.000 0.804 18 E CB -0.019 29.711 29.700 0.051 0.000 0.741 18 E HN 0.362 nan 8.360 nan 0.000 0.458 19 E N 0.355 120.374 120.200 -0.302 0.000 2.107 19 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 19 E C 2.071 178.432 176.600 -0.398 0.000 0.982 19 E CA 0.578 56.612 56.400 -0.610 0.000 0.809 19 E CB 0.040 29.658 29.700 -0.138 0.000 0.756 19 E HN 0.260 nan 8.360 nan 0.000 0.459 20 I N 0.761 121.245 120.570 -0.143 0.000 2.142 20 I HA -0.271 3.898 4.170 -0.000 0.000 0.240 20 I C 2.372 178.452 176.117 -0.063 0.000 1.078 20 I CA 1.214 62.486 61.300 -0.046 0.000 1.343 20 I CB -0.197 37.821 38.000 0.030 0.000 1.046 20 I HN 0.011 nan 8.210 nan 0.000 0.405 21 R N 0.114 120.588 120.500 -0.043 0.000 2.148 21 R HA -0.158 4.182 4.340 -0.000 0.000 0.227 21 R C 1.916 178.198 176.300 -0.030 0.000 1.103 21 R CA 1.135 57.229 56.100 -0.010 0.000 0.983 21 R CB -0.395 29.909 30.300 0.006 0.000 0.874 21 R HN 0.597 nan 8.270 nan 0.000 0.451 22 H N -0.534 118.504 119.070 -0.053 0.000 2.533 22 H HA 0.160 4.716 4.556 -0.000 0.000 0.271 22 H C 1.230 176.418 175.328 -0.233 0.000 1.000 22 H CA -0.044 55.946 56.048 -0.096 0.000 1.149 22 H CB -0.252 29.493 29.762 -0.029 0.000 1.375 22 H HN 0.145 nan 8.280 nan 0.000 0.582 23 Q N 0.656 120.379 119.800 -0.129 0.000 1.993 23 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 23 Q C -0.397 174.764 176.000 -1.398 0.000 0.984 23 Q CA 1.845 57.292 55.803 -0.594 0.000 0.837 23 Q CB -0.827 27.610 28.738 -0.503 0.000 0.902 23 Q HN 0.472 nan 8.270 nan 0.000 0.423 24 P HA -0.225 nan 4.420 nan 0.000 0.215 24 P C 0.894 177.689 177.300 -0.842 0.000 1.157 24 P CA 1.406 63.810 63.100 -1.159 0.000 0.874 24 P CB -0.088 31.175 31.700 -0.727 0.000 0.790 25 R N -0.350 119.858 120.500 -0.486 0.000 2.081 25 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 25 R C 2.128 178.331 176.300 -0.162 0.000 1.131 25 R CA 1.752 57.736 56.100 -0.193 0.000 0.960 25 R CB -0.879 29.418 30.300 -0.006 0.000 0.856 25 R HN 0.071 nan 8.270 nan 0.000 0.436 26 A N 0.355 123.047 122.820 -0.214 0.000 1.933 26 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 26 A C 1.713 179.336 177.584 0.066 0.000 1.175 26 A CA 1.205 53.183 52.037 -0.098 0.000 0.628 26 A CB -0.809 18.133 19.000 -0.096 0.000 0.814 26 A HN 0.503 nan 8.150 nan 0.000 0.444 27 W N 0.141 121.413 121.300 -0.047 0.000 2.335 27 W HA -0.129 4.530 4.660 -0.000 0.000 0.311 27 W C 1.983 178.463 176.519 -0.064 0.000 1.213 27 W CA 0.455 57.772 57.345 -0.046 0.000 1.274 27 W CB -1.156 28.335 29.460 0.050 0.000 1.148 27 W HN 0.214 nan 8.180 nan 0.000 0.498 28 I N 0.333 120.988 120.570 0.142 0.000 2.315 28 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 28 I C 2.281 178.441 176.117 0.072 0.000 1.117 28 I CA 1.108 62.467 61.300 0.099 0.000 1.404 28 I CB -1.469 36.583 38.000 0.087 0.000 1.071 28 I HN 0.035 nan 8.210 nan 0.000 0.419 29 R N 0.183 120.714 120.500 0.051 0.000 2.091 29 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 29 R C 2.573 178.891 176.300 0.031 0.000 1.136 29 R CA 1.756 57.877 56.100 0.035 0.000 0.959 29 R CB -0.413 29.894 30.300 0.011 0.000 0.856 29 R HN 0.219 nan 8.270 nan 0.000 0.437 30 S N 0.100 115.825 115.700 0.042 0.000 2.387 30 S HA -0.041 4.428 4.470 -0.000 0.000 0.226 30 S C 1.684 176.283 174.600 -0.001 0.000 1.026 30 S CA 0.800 59.017 58.200 0.027 0.000 0.972 30 S CB 0.027 63.253 63.200 0.043 0.000 0.814 30 S HN 0.071 nan 8.310 nan 0.000 0.477 31 L N 1.756 122.971 121.223 -0.013 0.000 2.156 31 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 31 L C 2.822 179.686 176.870 -0.010 0.000 1.095 31 L CA 1.961 56.775 54.840 -0.043 0.000 0.770 31 L CB -1.427 40.588 42.059 -0.073 0.000 0.914 31 L HN 0.535 nan 8.230 nan 0.000 0.439 32 T N -3.949 110.614 114.554 0.014 0.000 2.821 32 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 32 T C 1.834 176.542 174.700 0.014 0.000 1.046 32 T CA 1.118 63.229 62.100 0.020 0.000 1.139 32 T CB -0.368 68.519 68.868 0.032 0.000 0.871 32 T HN 0.185 nan 8.240 nan 0.000 0.454 33 N N 1.733 120.441 118.700 0.015 0.000 2.120 33 N HA 0.051 4.791 4.740 -0.000 0.000 0.188 33 N C 1.898 177.419 175.510 0.017 0.000 1.024 33 N CA 1.217 54.278 53.050 0.019 0.000 0.852 33 N CB -0.487 38.013 38.487 0.022 0.000 1.003 33 N HN 0.464 nan 8.380 nan 0.000 0.424 34 I N 1.280 121.851 120.570 0.001 0.000 2.208 34 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 34 I C 1.575 177.681 176.117 -0.019 0.000 1.097 34 I CA 1.081 62.370 61.300 -0.018 0.000 1.363 34 I CB -0.226 37.744 38.000 -0.049 0.000 1.051 34 I HN 0.013 nan 8.210 nan 0.000 0.413 35 D N 1.157 121.551 120.400 -0.011 0.000 2.104 35 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 35 D C 2.280 178.582 176.300 0.003 0.000 0.994 35 D CA 1.748 55.745 54.000 -0.005 0.000 0.830 35 D CB -0.232 40.569 40.800 0.003 0.000 0.959 35 D HN 0.377 nan 8.370 nan 0.000 0.452 36 A N 0.413 123.240 122.820 0.013 0.000 1.933 36 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 36 A C 2.229 179.832 177.584 0.031 0.000 1.175 36 A CA 0.927 52.977 52.037 0.021 0.000 0.628 36 A CB -0.572 18.443 19.000 0.025 0.000 0.814 36 A HN 0.251 nan 8.150 nan 0.000 0.444 37 L N -1.190 120.055 121.223 0.036 0.000 2.592 37 L HA 0.108 4.448 4.340 -0.000 0.000 0.227 37 L C 2.240 179.115 176.870 0.008 0.000 1.127 37 L CA -0.023 54.853 54.840 0.061 0.000 0.884 37 L CB -0.151 41.973 42.059 0.108 0.000 1.065 37 L HN 0.257 nan 8.230 nan 0.000 0.457 38 R N 0.567 121.059 120.500 -0.015 0.000 2.091 38 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 38 R C 2.208 178.482 176.300 -0.043 0.000 1.136 38 R CA 1.926 57.998 56.100 -0.046 0.000 0.959 38 R CB -0.653 29.626 30.300 -0.035 0.000 0.856 38 R HN 0.135 nan 8.270 nan 0.000 0.437 39 S N -0.009 115.684 115.700 -0.011 0.000 2.355 39 S HA -0.057 4.413 4.470 -0.000 0.000 0.222 39 S C 1.912 176.517 174.600 0.009 0.000 1.031 39 S CA 1.130 59.330 58.200 -0.001 0.000 0.993 39 S CB -0.442 62.767 63.200 0.015 0.000 0.859 39 S HN 0.564 nan 8.310 nan 0.000 0.453 40 A N 1.399 124.243 122.820 0.041 0.000 1.883 40 A HA -0.051 4.268 4.320 -0.000 0.000 0.217 40 A C 2.131 179.692 177.584 -0.038 0.000 1.186 40 A CA 1.269 53.369 52.037 0.106 0.000 0.624 40 A CB -0.804 18.355 19.000 0.266 0.000 0.822 40 A HN 0.450 nan 8.150 nan 0.000 0.444 41 L N -0.370 120.715 121.223 -0.231 0.000 2.017 41 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 41 L C 2.374 179.127 176.870 -0.195 0.000 1.073 41 L CA 1.454 56.036 54.840 -0.429 0.000 0.745 41 L CB -0.650 41.170 42.059 -0.399 0.000 0.894 41 L HN 0.359 nan 8.230 nan 0.000 0.432 42 N N 0.044 118.671 118.700 -0.122 0.000 2.166 42 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 42 N C 1.582 177.062 175.510 -0.051 0.000 1.019 42 N CA 1.118 54.119 53.050 -0.082 0.000 0.856 42 N CB -0.541 37.912 38.487 -0.058 0.000 0.993 42 N HN 0.301 nan 8.380 nan 0.000 0.426 43 N N 0.245 118.938 118.700 -0.010 0.000 2.223 43 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 43 N C 1.503 177.044 175.510 0.053 0.000 1.016 43 N CA 0.456 53.521 53.050 0.024 0.000 0.863 43 N CB -0.470 38.054 38.487 0.061 0.000 0.983 43 N HN 0.241 nan 8.380 nan 0.000 0.429 44 F N 1.063 120.958 119.950 -0.092 0.000 2.149 44 F HA 0.113 4.640 4.527 -0.000 0.000 0.294 44 F C 1.929 177.643 175.800 -0.144 0.000 1.095 44 F CA 0.926 58.872 58.000 -0.089 0.000 1.276 44 F CB -0.166 38.776 39.000 -0.096 0.000 1.023 44 F HN -0.095 nan 8.300 nan 0.000 0.480 45 L N -0.438 120.657 121.223 -0.214 0.000 2.249 45 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 45 L C 2.264 179.003 176.870 -0.219 0.000 1.090 45 L CA 0.728 55.405 54.840 -0.272 0.000 0.802 45 L CB -0.561 41.427 42.059 -0.119 0.000 0.947 45 L HN 0.090 nan 8.230 nan 0.000 0.453 46 E N 0.409 120.516 120.200 -0.154 0.000 2.077 46 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 46 E C -0.652 175.863 176.600 -0.141 0.000 0.989 46 E CA 1.195 57.528 56.400 -0.112 0.000 0.800 46 E CB -0.816 28.839 29.700 -0.075 0.000 0.746 46 E HN 0.420 nan 8.360 nan 0.000 0.452 47 P HA -0.156 nan 4.420 nan 0.000 0.218 47 P C 1.254 178.407 177.300 -0.245 0.000 1.148 47 P CA 1.126 64.113 63.100 -0.187 0.000 0.822 47 P CB 0.001 31.581 31.700 -0.199 0.000 0.784 48 L N -1.634 119.373 121.223 -0.360 0.000 2.072 48 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 48 L C 2.390 179.120 176.870 -0.234 0.000 1.079 48 L CA 1.128 55.727 54.840 -0.402 0.000 0.752 48 L CB -1.021 40.678 42.059 -0.600 0.000 0.906 48 L HN -0.072 nan 8.230 nan 0.000 0.436 49 L N -0.373 120.743 121.223 -0.178 0.000 2.362 49 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 49 L C 2.622 179.435 176.870 -0.095 0.000 1.134 49 L CA 0.771 55.545 54.840 -0.110 0.000 0.807 49 L CB -0.425 41.613 42.059 -0.035 0.000 0.927 49 L HN 0.220 nan 8.230 nan 0.000 0.447 50 R N 0.451 120.891 120.500 -0.100 0.000 2.235 50 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 50 R C 0.295 176.550 176.300 -0.076 0.000 1.059 50 R CA 0.447 56.500 56.100 -0.078 0.000 0.997 50 R CB -0.072 30.184 30.300 -0.073 0.000 0.884 50 R HN 0.317 nan 8.270 nan 0.000 0.462 51 K N 1.618 121.963 120.400 -0.091 0.000 2.315 51 K HA -0.006 4.314 4.320 -0.000 0.000 0.291 51 K C 0.805 177.356 176.600 -0.081 0.000 1.074 51 K CA -0.146 56.097 56.287 -0.074 0.000 0.936 51 K CB 1.015 33.475 32.500 -0.067 0.000 1.049 51 K HN 0.004 nan 8.250 nan 0.000 0.471 52 E N 3.003 123.162 120.200 -0.069 0.000 2.130 52 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 52 E C 0.796 177.330 176.600 -0.110 0.000 0.998 52 E CA 1.468 57.820 56.400 -0.079 0.000 0.806 52 E CB 0.207 29.871 29.700 -0.061 0.000 0.738 52 E HN 0.647 nan 8.360 nan 0.000 0.459 53 N N 0.953 119.589 118.700 -0.107 0.000 2.383 53 N HA -0.053 4.687 4.740 -0.000 0.000 0.192 53 N C 0.640 176.035 175.510 -0.191 0.000 1.141 53 N CA -0.119 52.822 53.050 -0.182 0.000 0.851 53 N CB -0.508 37.915 38.487 -0.107 0.000 0.976 53 N HN 0.049 nan 8.380 nan 0.000 0.465 54 L N 1.797 122.937 121.223 -0.137 0.000 2.499 54 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 54 L C -0.108 176.656 176.870 -0.177 0.000 1.195 54 L CA 0.266 55.030 54.840 -0.127 0.000 0.882 54 L CB 0.324 42.294 42.059 -0.148 0.000 1.133 54 L HN -0.004 nan 8.230 nan 0.000 0.483 55 R N 6.213 126.633 120.500 -0.134 0.000 2.407 55 R HA 0.558 4.898 4.340 -0.000 0.000 0.303 55 R C -0.858 175.321 176.300 -0.203 0.000 0.981 55 R CA -0.537 55.473 56.100 -0.149 0.000 0.905 55 R CB 0.863 31.129 30.300 -0.056 0.000 1.099 55 R HN 0.654 nan 8.270 nan 0.000 0.459 56 I N 4.192 124.576 120.570 -0.310 0.000 2.389 56 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 56 I C -0.049 175.941 176.117 -0.212 0.000 0.999 56 I CA -0.438 60.633 61.300 -0.381 0.000 1.129 56 I CB 1.463 38.931 38.000 -0.886 0.000 1.288 56 I HN 0.298 nan 8.210 nan 0.000 0.444 57 I N 6.740 127.241 120.570 -0.114 0.000 2.389 57 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 57 I C -0.850 175.268 176.117 0.000 0.000 0.999 57 I CA -0.831 60.448 61.300 -0.035 0.000 1.129 57 I CB 1.924 39.903 38.000 -0.035 0.000 1.288 57 I HN 0.290 nan 8.210 nan 0.000 0.444 58 L N 5.741 127.008 121.223 0.074 0.000 2.276 58 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 58 L C 0.272 177.222 176.870 0.133 0.000 1.061 58 L CA 0.385 55.312 54.840 0.145 0.000 0.807 58 L CB 1.297 43.544 42.059 0.314 0.000 1.177 58 L HN 0.507 nan 8.230 nan 0.000 0.429 59 T N 2.117 116.741 114.554 0.116 0.000 2.916 59 T HA 0.873 5.222 4.350 -0.000 0.000 0.298 59 T C -0.421 174.376 174.700 0.163 0.000 1.031 59 T CA -0.297 61.855 62.100 0.086 0.000 0.993 59 T CB 1.304 70.173 68.868 0.002 0.000 1.045 59 T HN 0.779 nan 8.240 nan 0.000 0.454 60 G N 1.400 110.263 108.800 0.103 0.000 2.649 60 G HA2 0.753 4.713 3.960 -0.000 0.000 0.290 60 G HA3 0.753 4.713 3.960 -0.000 0.000 0.290 60 G C -1.522 173.349 174.900 -0.048 0.000 1.426 60 G CA -0.237 44.904 45.100 0.067 0.000 0.794 60 G HN 0.960 nan 8.290 nan 0.000 0.483 61 A N -0.940 121.830 122.820 -0.084 0.000 2.337 61 A HA 0.973 5.293 4.320 -0.000 0.000 0.331 61 A C 1.074 178.514 177.584 -0.240 0.000 1.137 61 A CA 0.801 52.760 52.037 -0.130 0.000 0.807 61 A CB 0.902 19.857 19.000 -0.075 0.000 1.250 61 A HN 2.752 nan 8.150 nan 0.000 0.468 62 G N 0.796 109.417 108.800 -0.299 0.000 2.596 62 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.295 62 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.295 62 G C 1.108 175.459 174.900 -0.915 0.000 1.240 62 G CA 1.045 45.886 45.100 -0.431 0.000 0.985 62 G HN 1.400 nan 8.290 nan 0.000 0.555 63 T N 0.837 114.968 114.554 -0.705 0.000 2.721 63 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 63 T C 2.713 177.053 174.700 -0.601 0.000 1.038 63 T CA 2.471 64.155 62.100 -0.693 0.000 1.145 63 T CB -0.463 68.245 68.868 -0.266 0.000 0.858 63 T HN 0.582 nan 8.240 nan 0.000 0.459 64 S N 0.935 116.389 115.700 -0.410 0.000 2.447 64 S HA 0.041 4.511 4.470 -0.000 0.000 0.233 64 S C 2.472 176.916 174.600 -0.261 0.000 1.006 64 S CA 0.710 58.748 58.200 -0.270 0.000 0.957 64 S CB -0.369 62.773 63.200 -0.096 0.000 0.773 64 S HN 0.612 nan 8.310 nan 0.000 0.507 65 A N 0.933 123.529 122.820 -0.374 0.000 1.972 65 A HA -0.007 4.312 4.320 -0.000 0.000 0.219 65 A C 1.533 179.074 177.584 -0.071 0.000 1.169 65 A CA 1.110 53.014 52.037 -0.221 0.000 0.635 65 A CB -0.642 18.201 19.000 -0.262 0.000 0.810 65 A HN 0.483 nan 8.150 nan 0.000 0.446 66 F N -0.094 119.775 119.950 -0.136 0.000 2.558 66 F HA 0.090 4.616 4.527 -0.000 0.000 0.298 66 F C 1.889 177.574 175.800 -0.192 0.000 1.119 66 F CA -0.522 57.380 58.000 -0.162 0.000 1.451 66 F CB -0.923 37.966 39.000 -0.184 0.000 1.091 66 F HN 0.140 nan 8.300 nan 0.000 0.563 67 I N 0.194 120.685 120.570 -0.130 0.000 2.127 67 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 67 I C 2.807 178.849 176.117 -0.125 0.000 1.075 67 I CA 1.743 62.873 61.300 -0.284 0.000 1.334 67 I CB -1.195 36.347 38.000 -0.762 0.000 1.040 67 I HN 0.189 nan 8.210 nan 0.000 0.405 68 G N 0.307 109.098 108.800 -0.016 0.000 2.422 68 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 68 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 68 G C 1.249 176.185 174.900 0.060 0.000 1.146 68 G CA 0.951 46.105 45.100 0.091 0.000 0.769 68 G HN 0.298 nan 8.290 nan 0.000 0.547 69 D N 0.602 121.035 120.400 0.054 0.000 2.149 69 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 69 D C 2.483 178.788 176.300 0.009 0.000 0.990 69 D CA 0.633 54.656 54.000 0.039 0.000 0.839 69 D CB -0.107 40.716 40.800 0.038 0.000 0.948 69 D HN 0.413 nan 8.370 nan 0.000 0.460 70 I N 0.561 121.120 120.570 -0.019 0.000 2.333 70 I HA -0.115 4.055 4.170 -0.000 0.000 0.246 70 I C 2.333 178.443 176.117 -0.012 0.000 1.106 70 I CA 0.775 62.048 61.300 -0.045 0.000 1.411 70 I CB -0.025 37.904 38.000 -0.119 0.000 1.082 70 I HN 0.013 nan 8.210 nan 0.000 0.420 71 I N -2.587 117.984 120.570 0.002 0.000 4.035 71 I HA 0.338 4.508 4.170 -0.000 0.000 0.321 71 I C 2.331 178.501 176.117 0.088 0.000 1.289 71 I CA 0.390 61.723 61.300 0.055 0.000 1.236 71 I CB -0.116 37.899 38.000 0.024 0.000 1.076 71 I HN -0.059 nan 8.210 nan 0.000 0.418 72 A N 2.648 125.510 122.820 0.069 0.000 1.902 72 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 72 A C 0.133 177.756 177.584 0.064 0.000 1.181 72 A CA 1.643 53.719 52.037 0.065 0.000 0.623 72 A CB -1.814 17.257 19.000 0.118 0.000 0.818 72 A HN 0.383 nan 8.150 nan 0.000 0.443 73 P HA -0.165 nan 4.420 nan 0.000 0.215 73 P C 1.338 178.695 177.300 0.095 0.000 1.157 73 P CA 1.149 64.300 63.100 0.086 0.000 0.863 73 P CB -0.201 31.552 31.700 0.089 0.000 0.787 74 W N 0.434 121.717 121.300 -0.029 0.000 2.335 74 W HA -0.166 4.494 4.660 -0.000 0.000 0.311 74 W C 1.934 178.418 176.519 -0.058 0.000 1.213 74 W CA 1.467 58.798 57.345 -0.023 0.000 1.274 74 W CB -0.970 28.471 29.460 -0.031 0.000 1.148 74 W HN -0.216 nan 8.180 nan 0.000 0.498 75 L N 0.324 121.487 121.223 -0.101 0.000 2.046 75 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 75 L C 2.734 179.338 176.870 -0.442 0.000 1.077 75 L CA 1.428 55.946 54.840 -0.537 0.000 0.747 75 L CB -1.340 40.084 42.059 -1.057 0.000 0.896 75 L HN 0.116 nan 8.230 nan 0.000 0.432 76 A N -1.032 121.690 122.820 -0.163 0.000 1.858 76 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 76 A C 2.541 180.096 177.584 -0.048 0.000 1.190 76 A CA 2.229 54.301 52.037 0.058 0.000 0.617 76 A CB -0.807 18.247 19.000 0.090 0.000 0.827 76 A HN 0.349 nan 8.150 nan 0.000 0.443 77 S N -1.763 113.865 115.700 -0.120 0.000 2.368 77 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 77 S C 2.005 176.461 174.600 -0.240 0.000 1.029 77 S CA 1.745 59.858 58.200 -0.144 0.000 0.988 77 S CB -0.473 62.659 63.200 -0.114 0.000 0.838 77 S HN 0.795 nan 8.310 nan 0.000 0.462 78 H N 0.520 119.253 119.070 -0.563 0.000 2.357 78 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 78 H C 2.291 177.411 175.328 -0.347 0.000 1.082 78 H CA 2.334 57.996 56.048 -0.644 0.000 1.342 78 H CB -0.310 28.634 29.762 -1.364 0.000 1.389 78 H HN 0.553 nan 8.280 nan 0.000 0.511 79 T N -4.134 110.286 114.554 -0.222 0.000 3.051 79 T HA 0.179 4.529 4.350 -0.000 0.000 0.255 79 T C 1.827 176.491 174.700 -0.059 0.000 1.085 79 T CA 0.569 62.617 62.100 -0.086 0.000 1.109 79 T CB -0.175 68.766 68.868 0.122 0.000 0.921 79 T HN 0.556 nan 8.240 nan 0.000 0.488 80 G N 1.817 110.580 108.800 -0.062 0.000 2.155 80 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.257 80 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.257 80 G C 0.055 174.950 174.900 -0.009 0.000 0.983 80 G CA 0.342 45.417 45.100 -0.042 0.000 0.676 80 G HN 0.616 nan 8.290 nan 0.000 0.528 81 K N -0.130 120.305 120.400 0.058 0.000 2.132 81 K HA 0.337 4.657 4.320 -0.000 0.000 0.241 81 K C 0.323 176.920 176.600 -0.005 0.000 1.000 81 K CA -0.955 55.329 56.287 -0.004 0.000 0.911 81 K CB 0.402 32.869 32.500 -0.054 0.000 1.093 81 K HN 0.240 nan 8.250 nan 0.000 0.460 82 N N 0.895 119.498 118.700 -0.163 0.000 3.124 82 N HA 0.156 4.896 4.740 -0.000 0.000 0.284 82 N C -1.115 174.274 175.510 -0.203 0.000 1.209 82 N CA -0.165 52.803 53.050 -0.136 0.000 1.149 82 N CB -0.237 38.152 38.487 -0.162 0.000 1.434 82 N HN 0.206 nan 8.380 nan 0.000 0.529 83 F N 1.171 121.061 119.950 -0.100 0.000 2.404 83 F HA 0.356 4.883 4.527 -0.000 0.000 0.345 83 F C 1.043 176.813 175.800 -0.051 0.000 1.110 83 F CA -0.468 57.472 58.000 -0.101 0.000 1.130 83 F CB 1.044 39.977 39.000 -0.113 0.000 1.129 83 F HN 0.167 nan 8.300 nan 0.000 0.500 84 S N 2.034 117.812 115.700 0.130 0.000 2.651 84 S HA 0.928 5.397 4.470 -0.000 0.000 0.279 84 S C -1.205 173.450 174.600 0.092 0.000 1.148 84 S CA -1.001 57.258 58.200 0.098 0.000 0.837 84 S CB 1.737 64.972 63.200 0.058 0.000 1.138 84 S HN 0.834 nan 8.310 nan 0.000 0.478 85 A N 0.868 123.731 122.820 0.073 0.000 2.318 85 A HA 0.791 5.111 4.320 -0.000 0.000 0.317 85 A C -1.031 176.552 177.584 -0.002 0.000 1.159 85 A CA -0.772 51.301 52.037 0.059 0.000 0.799 85 A CB 1.055 20.101 19.000 0.077 0.000 1.194 85 A HN 1.178 nan 8.150 nan 0.000 0.479 86 V N 4.249 124.133 119.914 -0.050 0.000 2.569 86 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 86 V C -2.605 173.398 176.094 -0.152 0.000 1.044 86 V CA -1.676 60.515 62.300 -0.182 0.000 0.874 86 V CB 1.891 33.516 31.823 -0.331 0.000 1.002 86 V HN 0.789 nan 8.190 nan 0.000 0.424 87 P HA 0.133 nan 4.420 nan 0.000 0.269 87 P C 1.221 178.452 177.300 -0.116 0.000 1.209 87 P CA 0.035 63.078 63.100 -0.095 0.000 0.776 87 P CB 0.551 32.210 31.700 -0.069 0.000 0.876 88 T N -1.911 112.601 114.554 -0.070 0.000 2.881 88 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 88 T C 1.534 176.202 174.700 -0.053 0.000 1.068 88 T CA 2.008 64.073 62.100 -0.059 0.000 1.131 88 T CB -1.640 67.210 68.868 -0.030 0.000 0.871 88 T HN 0.507 nan 8.240 nan 0.000 0.479 89 T N 0.198 114.724 114.554 -0.046 0.000 2.788 89 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 89 T C 1.599 176.289 174.700 -0.017 0.000 1.044 89 T CA 1.338 63.427 62.100 -0.018 0.000 1.139 89 T CB -0.521 68.344 68.868 -0.005 0.000 0.867 89 T HN 0.282 nan 8.240 nan 0.000 0.454 90 D N 1.490 121.847 120.400 -0.071 0.000 2.123 90 D HA 0.079 4.719 4.640 -0.000 0.000 0.200 90 D C 2.245 178.506 176.300 -0.065 0.000 0.976 90 D CA 0.641 54.592 54.000 -0.082 0.000 0.831 90 D CB -0.404 40.216 40.800 -0.300 0.000 0.974 90 D HN 0.344 nan 8.370 nan 0.000 0.469 91 L N 0.523 121.651 121.223 -0.159 0.000 2.081 91 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 91 L C 2.498 179.328 176.870 -0.067 0.000 1.080 91 L CA 0.745 55.523 54.840 -0.104 0.000 0.754 91 L CB -0.390 41.594 42.059 -0.125 0.000 0.893 91 L HN -0.040 nan 8.230 nan 0.000 0.433 92 V N -0.423 119.475 119.914 -0.027 0.000 2.453 92 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 92 V C 2.647 178.779 176.094 0.062 0.000 1.048 92 V CA 2.184 64.492 62.300 0.013 0.000 1.049 92 V CB -0.546 31.296 31.823 0.031 0.000 0.672 92 V HN 0.675 nan 8.190 nan 0.000 0.457 93 T N -3.185 111.413 114.554 0.075 0.000 3.035 93 T HA 0.015 4.365 4.350 -0.000 0.000 0.259 93 T C 0.981 175.756 174.700 0.124 0.000 1.078 93 T CA 0.768 62.936 62.100 0.114 0.000 1.132 93 T CB -0.106 68.826 68.868 0.107 0.000 0.900 93 T HN 0.449 nan 8.240 nan 0.000 0.480 94 N N 2.288 121.053 118.700 0.108 0.000 2.646 94 N HA 0.248 4.988 4.740 -0.000 0.000 0.303 94 N C -2.917 172.584 175.510 -0.015 0.000 1.921 94 N CA -0.912 52.192 53.050 0.090 0.000 0.872 94 N CB 1.779 40.361 38.487 0.159 0.000 1.327 94 N HN 0.393 nan 8.380 nan 0.000 0.492 98 Y N 0.297 120.516 120.300 -0.136 0.000 2.494 98 Y HA 0.432 4.981 4.550 -0.000 0.000 0.271 98 Y C 0.693 176.519 175.900 -0.124 0.000 1.113 98 Y CA -0.047 57.986 58.100 -0.112 0.000 1.240 98 Y CB 1.147 39.538 38.460 -0.115 0.000 1.268 98 Y HN -0.216 nan 8.280 nan 0.000 0.510 99 L N 2.051 123.226 121.223 -0.080 0.000 2.257 99 L HA 0.338 4.678 4.340 -0.000 0.000 0.290 99 L C -0.282 176.585 176.870 -0.006 0.000 1.044 99 L CA -0.463 54.321 54.840 -0.094 0.000 0.810 99 L CB 0.649 42.533 42.059 -0.292 0.000 1.193 99 L HN 0.091 nan 8.230 nan 0.000 0.425 100 N N 5.126 123.841 118.700 0.025 0.000 2.501 100 N HA 0.290 5.030 4.740 -0.000 0.000 0.245 100 N C -2.025 173.480 175.510 -0.009 0.000 0.974 100 N CA -1.968 51.088 53.050 0.011 0.000 0.941 100 N CB 1.902 40.403 38.487 0.023 0.000 1.122 100 N HN 0.211 nan 8.380 nan 0.000 0.507 101 P HA 0.029 nan 4.420 nan 0.000 0.230 101 P C 0.536 177.786 177.300 -0.082 0.000 1.158 101 P CA 0.588 63.677 63.100 -0.018 0.000 0.769 101 P CB 0.360 32.053 31.700 -0.010 0.000 0.807 102 A N -1.881 120.826 122.820 -0.189 0.000 2.178 102 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 102 A C 0.484 177.888 177.584 -0.301 0.000 1.157 102 A CA 0.629 52.493 52.037 -0.287 0.000 0.780 102 A CB -0.810 17.934 19.000 -0.426 0.000 0.828 102 A HN 0.267 nan 8.150 nan 0.000 0.476 103 H N -1.227 117.838 119.070 -0.009 0.000 2.747 103 H HA 0.449 5.004 4.556 -0.000 0.000 0.371 103 H C -2.744 172.574 175.328 -0.017 0.000 1.161 103 H CA -2.511 53.528 56.048 -0.015 0.000 1.167 103 H CB 1.495 31.244 29.762 -0.022 0.000 1.732 103 H HN 0.012 nan 8.280 nan 0.000 0.544 104 P HA 0.029 nan 4.420 nan 0.000 0.272 104 P C -1.162 176.173 177.300 0.057 0.000 1.223 104 P CA -0.327 62.822 63.100 0.081 0.000 0.784 104 P CB 0.740 32.512 31.700 0.120 0.000 0.923 105 L N 2.940 124.179 121.223 0.027 0.000 2.385 105 L HA 0.587 4.926 4.340 -0.000 0.000 0.273 105 L C -1.614 175.260 176.870 0.006 0.000 0.990 105 L CA -0.930 53.900 54.840 -0.017 0.000 0.821 105 L CB 1.724 43.750 42.059 -0.055 0.000 1.279 105 L HN 0.123 nan 8.230 nan 0.000 0.412 106 L N 5.526 126.726 121.223 -0.038 0.000 2.298 106 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 106 L C -1.463 175.358 176.870 -0.082 0.000 1.013 106 L CA -0.332 54.489 54.840 -0.033 0.000 0.824 106 L CB 1.339 43.366 42.059 -0.053 0.000 1.221 106 L HN 0.685 nan 8.230 nan 0.000 0.418 107 L N 6.719 127.881 121.223 -0.102 0.000 2.257 107 L HA 0.530 4.870 4.340 -0.000 0.000 0.290 107 L C -0.620 176.256 176.870 0.011 0.000 1.044 107 L CA 0.096 54.905 54.840 -0.053 0.000 0.810 107 L CB 0.775 42.812 42.059 -0.036 0.000 1.193 107 L HN 0.534 nan 8.230 nan 0.000 0.425 108 I N 4.422 124.967 120.570 -0.042 0.000 2.291 108 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 108 I C -0.039 175.884 176.117 -0.322 0.000 1.050 108 I CA -0.099 61.114 61.300 -0.145 0.000 1.245 108 I CB 0.716 38.633 38.000 -0.139 0.000 1.405 108 I HN 0.545 nan 8.210 nan 0.000 0.478 109 S N 6.300 121.840 115.700 -0.267 0.000 2.433 109 S HA 0.544 5.014 4.470 -0.000 0.000 0.310 109 S C -0.454 173.972 174.600 -0.290 0.000 1.097 109 S CA -0.466 57.615 58.200 -0.197 0.000 1.103 109 S CB 0.508 63.685 63.200 -0.040 0.000 0.992 109 S HN 0.224 nan 8.310 nan 0.000 0.469 110 F N 1.760 121.728 119.950 0.030 0.000 2.404 110 F HA 0.676 5.203 4.527 -0.000 0.000 0.339 110 F C 1.021 176.812 175.800 -0.015 0.000 1.105 110 F CA -0.498 57.508 58.000 0.011 0.000 1.087 110 F CB 1.570 40.566 39.000 -0.006 0.000 1.143 110 F HN 0.626 nan 8.300 nan 0.000 0.491 111 G N 2.958 111.860 108.800 0.170 0.000 2.684 111 G HA2 0.238 4.198 3.960 -0.000 0.000 0.289 111 G HA3 0.238 4.198 3.960 -0.000 0.000 0.289 111 G C 0.018 174.933 174.900 0.026 0.000 1.416 111 G CA -0.721 44.418 45.100 0.066 0.000 1.235 111 G HN 0.573 nan 8.290 nan 0.000 0.576 112 R N 1.666 122.168 120.500 0.004 0.000 2.070 112 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 112 R C 2.334 178.560 176.300 -0.123 0.000 1.137 112 R CA 2.581 58.671 56.100 -0.017 0.000 0.945 112 R CB -0.475 29.837 30.300 0.021 0.000 0.845 112 R HN 0.619 nan 8.270 nan 0.000 0.430 113 S N -1.537 114.117 115.700 -0.076 0.000 2.470 113 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 113 S C 1.457 175.992 174.600 -0.109 0.000 1.024 113 S CA 0.784 58.917 58.200 -0.112 0.000 0.931 113 S CB 0.181 63.403 63.200 0.036 0.000 0.791 113 S HN 0.616 nan 8.310 nan 0.000 0.513 114 G N 1.850 110.617 108.800 -0.055 0.000 2.166 114 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 114 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 114 G C 0.583 175.475 174.900 -0.013 0.000 0.986 114 G CA 0.522 45.607 45.100 -0.026 0.000 0.683 114 G HN 0.555 nan 8.290 nan 0.000 0.527 115 N N -0.005 118.690 118.700 -0.008 0.000 2.184 115 N HA 0.145 4.885 4.740 -0.000 0.000 0.206 115 N C 0.724 176.236 175.510 0.004 0.000 1.151 115 N CA 0.366 53.417 53.050 0.002 0.000 0.878 115 N CB 0.498 38.992 38.487 0.012 0.000 1.014 115 N HN 0.270 nan 8.380 nan 0.000 0.512 116 S N 2.349 118.050 115.700 0.002 0.000 2.596 116 S HA 0.023 4.493 4.470 -0.000 0.000 0.298 116 S C -1.282 173.318 174.600 0.000 0.000 1.255 116 S CA -0.734 57.467 58.200 0.002 0.000 1.083 116 S CB 1.171 64.369 63.200 -0.004 0.000 0.837 116 S HN 0.136 nan 8.310 nan 0.000 0.499 117 P HA -0.114 nan 4.420 nan 0.000 0.218 117 P C 0.864 178.164 177.300 0.000 0.000 1.148 117 P CA 1.019 64.119 63.100 -0.001 0.000 0.822 117 P CB 0.181 31.880 31.700 -0.003 0.000 0.784 118 E N -0.900 119.301 120.200 0.002 0.000 2.150 118 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 118 E C 2.091 178.689 176.600 -0.004 0.000 0.985 118 E CA 1.209 57.610 56.400 0.002 0.000 0.814 118 E CB -0.707 28.993 29.700 -0.000 0.000 0.752 118 E HN 0.172 nan 8.360 nan 0.000 0.466 119 S N 0.083 115.780 115.700 -0.006 0.000 2.356 119 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 119 S C 2.151 176.742 174.600 -0.014 0.000 1.032 119 S CA 1.146 59.342 58.200 -0.007 0.000 1.005 119 S CB -0.281 62.916 63.200 -0.005 0.000 0.867 119 S HN 0.066 nan 8.310 nan 0.000 0.449 120 V N 2.104 122.008 119.914 -0.015 0.000 2.343 120 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 120 V C 2.657 178.742 176.094 -0.014 0.000 1.051 120 V CA 1.687 63.973 62.300 -0.023 0.000 1.036 120 V CB -1.265 30.547 31.823 -0.018 0.000 0.654 120 V HN 0.539 nan 8.190 nan 0.000 0.451 121 A N 0.057 122.877 122.820 -0.000 0.000 1.908 121 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 121 A C 2.438 180.029 177.584 0.011 0.000 1.181 121 A CA 2.199 54.245 52.037 0.016 0.000 0.627 121 A CB -0.818 18.197 19.000 0.026 0.000 0.818 121 A HN 0.579 nan 8.150 nan 0.000 0.445 122 A N -0.584 122.235 122.820 -0.002 0.000 1.902 122 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 122 A C 2.245 179.840 177.584 0.018 0.000 1.181 122 A CA 1.835 53.866 52.037 -0.010 0.000 0.623 122 A CB -0.992 17.998 19.000 -0.016 0.000 0.818 122 A HN 0.401 nan 8.150 nan 0.000 0.443 123 V N 0.125 120.046 119.914 0.012 0.000 2.287 123 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 123 V C 2.440 178.546 176.094 0.020 0.000 1.053 123 V CA 2.414 64.716 62.300 0.004 0.000 1.027 123 V CB -0.919 30.800 31.823 -0.173 0.000 0.646 123 V HN 0.654 nan 8.190 nan 0.000 0.447 124 E N -0.101 120.101 120.200 0.002 0.000 2.058 124 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 124 E C 2.237 178.882 176.600 0.076 0.000 0.997 124 E CA 1.392 57.810 56.400 0.031 0.000 0.801 124 E CB -0.238 29.482 29.700 0.033 0.000 0.746 124 E HN 0.489 nan 8.360 nan 0.000 0.450 125 L N 0.490 121.752 121.223 0.064 0.000 2.046 125 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 125 L C 2.563 179.491 176.870 0.096 0.000 1.077 125 L CA 0.958 55.840 54.840 0.071 0.000 0.747 125 L CB -0.411 41.607 42.059 -0.069 0.000 0.896 125 L HN 0.152 nan 8.230 nan 0.000 0.432 126 A N 0.134 122.990 122.820 0.060 0.000 1.908 126 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 126 A C 2.059 179.713 177.584 0.116 0.000 1.181 126 A CA 1.970 54.051 52.037 0.074 0.000 0.627 126 A CB -0.576 18.485 19.000 0.100 0.000 0.818 126 A HN 0.432 nan 8.150 nan 0.000 0.445 127 N N -0.231 118.557 118.700 0.147 0.000 2.166 127 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 127 N C 1.917 177.475 175.510 0.080 0.000 1.019 127 N CA 1.541 54.661 53.050 0.116 0.000 0.856 127 N CB -0.413 38.139 38.487 0.108 0.000 0.993 127 N HN 0.678 nan 8.380 nan 0.000 0.426 128 Q N -0.943 118.921 119.800 0.107 0.000 2.079 128 Q HA -0.001 4.338 4.340 -0.000 0.000 0.200 128 Q C 1.443 177.452 176.000 0.015 0.000 0.974 128 Q CA 1.024 56.870 55.803 0.072 0.000 0.840 128 Q CB -0.064 28.738 28.738 0.108 0.000 0.898 128 Q HN 0.301 nan 8.270 nan 0.000 0.430 129 F N -0.316 119.584 119.950 -0.084 0.000 2.270 129 F HA 0.004 4.531 4.527 -0.000 0.000 0.295 129 F C 0.710 176.466 175.800 -0.073 0.000 1.087 129 F CA 0.325 58.263 58.000 -0.103 0.000 1.365 129 F CB 0.671 39.575 39.000 -0.160 0.000 1.056 129 F HN -0.242 nan 8.300 nan 0.000 0.506 130 V N 1.846 121.827 119.914 0.111 0.000 2.313 130 V HA 0.185 4.305 4.120 -0.000 0.000 0.278 130 V C -1.622 174.456 176.094 -0.026 0.000 1.017 130 V CA -1.379 60.939 62.300 0.029 0.000 0.823 130 V CB 1.187 33.015 31.823 0.009 0.000 1.010 130 V HN -0.065 nan 8.190 nan 0.000 0.443 131 P HA -0.129 nan 4.420 nan 0.000 0.215 131 P C 0.570 177.811 177.300 -0.099 0.000 1.153 131 P CA 0.997 64.064 63.100 -0.054 0.000 0.853 131 P CB 0.442 32.116 31.700 -0.042 0.000 0.788 132 E N -0.554 119.576 120.200 -0.117 0.000 2.167 132 E HA 0.281 4.631 4.350 -0.000 0.000 0.247 132 E C -1.402 174.979 176.600 -0.366 0.000 0.961 132 E CA -0.561 55.706 56.400 -0.222 0.000 0.797 132 E CB -0.045 29.606 29.700 -0.081 0.000 1.182 132 E HN 0.003 nan 8.360 nan 0.000 0.437 133 C N 5.146 124.126 119.300 -0.532 0.000 2.408 133 C HA 0.626 5.086 4.460 -0.000 0.000 0.321 133 C C -1.336 173.233 174.990 -0.702 0.000 1.245 133 C CA -0.401 58.334 59.018 -0.471 0.000 1.523 133 C CB -0.023 27.581 27.740 -0.227 0.000 2.178 133 C HN 0.699 nan 8.230 nan 0.000 0.488 134 Y N 3.522 123.686 120.300 -0.226 0.000 2.570 134 Y HA 0.633 5.182 4.550 -0.000 0.000 0.345 134 Y C 0.380 176.083 175.900 -0.328 0.000 1.014 134 Y CA -0.775 57.261 58.100 -0.107 0.000 1.063 134 Y CB 1.345 39.773 38.460 -0.054 0.000 1.272 134 Y HN 0.586 nan 8.280 nan 0.000 0.477 135 H N 2.182 121.491 119.070 0.400 0.000 2.679 135 H HA 0.430 4.986 4.556 -0.000 0.000 0.360 135 H C -1.568 173.930 175.328 0.284 0.000 1.105 135 H CA -0.765 55.429 56.048 0.243 0.000 1.196 135 H CB 2.906 32.740 29.762 0.122 0.000 1.636 135 H HN 0.528 nan 8.280 nan 0.000 0.531 136 L N 5.540 126.946 121.223 0.306 0.000 2.495 136 L HA 0.354 4.694 4.340 -0.000 0.000 0.248 136 L C -2.690 174.240 176.870 0.101 0.000 1.229 136 L CA -1.530 53.449 54.840 0.232 0.000 0.942 136 L CB 0.885 43.115 42.059 0.284 0.000 1.242 136 L HN 0.293 nan 8.230 nan 0.000 0.484 137 P HA 0.206 nan 4.420 nan 0.000 0.268 137 P C -0.742 176.578 177.300 0.032 0.000 1.204 137 P CA 0.452 63.560 63.100 0.013 0.000 0.768 137 P CB 0.654 32.367 31.700 0.022 0.000 0.842 138 I N 2.477 123.032 120.570 -0.025 0.000 2.411 138 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 138 I C 0.243 176.437 176.117 0.129 0.000 1.012 138 I CA -0.120 61.225 61.300 0.076 0.000 1.119 138 I CB 1.802 39.871 38.000 0.115 0.000 1.261 138 I HN 0.249 nan 8.210 nan 0.000 0.448 139 T N 3.914 118.531 114.554 0.104 0.000 2.894 139 T HA 0.290 4.640 4.350 -0.000 0.000 0.309 139 T C 0.105 174.801 174.700 -0.007 0.000 1.208 139 T CA -0.378 61.757 62.100 0.057 0.000 1.016 139 T CB 1.357 70.251 68.868 0.044 0.000 1.192 139 T HN 0.624 nan 8.240 nan 0.000 0.491 140 C N 2.858 122.117 119.300 -0.069 0.000 2.906 140 C HA 0.451 4.911 4.460 -0.000 0.000 0.274 140 C C 0.708 175.529 174.990 -0.282 0.000 1.257 140 C CA -0.465 58.482 59.018 -0.117 0.000 1.695 140 C CB -1.641 26.067 27.740 -0.052 0.000 1.958 140 C HN 0.745 nan 8.230 nan 0.000 0.619 141 N N 1.027 119.516 118.700 -0.351 0.000 2.531 141 N HA 0.103 4.843 4.740 -0.000 0.000 0.268 141 N C 0.719 176.055 175.510 -0.289 0.000 1.023 141 N CA -0.074 52.720 53.050 -0.427 0.000 0.896 141 N CB 0.582 38.699 38.487 -0.617 0.000 1.233 141 N HN 0.149 nan 8.380 nan 0.000 0.512 142 E N 2.815 122.812 120.200 -0.339 0.000 2.204 142 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 142 E C 0.643 177.111 176.600 -0.220 0.000 0.990 142 E CA 0.880 56.961 56.400 -0.531 0.000 0.821 142 E CB 0.251 29.654 29.700 -0.495 0.000 0.750 142 E HN 0.660 nan 8.360 nan 0.000 0.477 143 A N 0.514 123.270 122.820 -0.107 0.000 2.251 143 A HA 0.272 4.592 4.320 -0.000 0.000 0.209 143 A C 1.197 178.784 177.584 0.005 0.000 1.187 143 A CA 0.522 52.549 52.037 -0.017 0.000 0.823 143 A CB -0.130 18.867 19.000 -0.006 0.000 0.846 143 A HN 0.205 nan 8.150 nan 0.000 0.486 144 G N -2.032 106.756 108.800 -0.019 0.000 2.539 144 G HA2 0.423 4.383 3.960 -0.000 0.000 0.258 144 G HA3 0.423 4.383 3.960 -0.000 0.000 0.258 144 G C 1.094 176.012 174.900 0.031 0.000 1.202 144 G CA 0.090 45.185 45.100 -0.010 0.000 0.851 144 G HN 0.485 nan 8.290 nan 0.000 0.556 145 A N 0.987 123.814 122.820 0.012 0.000 1.902 145 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 145 A C 2.430 180.012 177.584 -0.003 0.000 1.181 145 A CA 1.217 53.257 52.037 0.004 0.000 0.623 145 A CB -0.495 18.501 19.000 -0.007 0.000 0.818 145 A HN 0.586 nan 8.150 nan 0.000 0.443 146 L N -2.174 119.050 121.223 0.002 0.000 1.990 146 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 146 L C 2.631 179.503 176.870 0.004 0.000 1.072 146 L CA 2.315 57.151 54.840 -0.008 0.000 0.755 146 L CB -0.627 41.437 42.059 0.009 0.000 0.889 146 L HN 0.641 nan 8.230 nan 0.000 0.432 147 Y N 0.118 120.375 120.300 -0.072 0.000 2.163 147 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 147 Y C 2.838 178.688 175.900 -0.082 0.000 1.136 147 Y CA 1.410 59.462 58.100 -0.080 0.000 1.147 147 Y CB -0.038 38.375 38.460 -0.080 0.000 0.987 147 Y HN 0.148 nan 8.280 nan 0.000 0.509 148 Q N 0.485 120.331 119.800 0.077 0.000 2.124 148 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 148 Q C 1.764 177.704 176.000 -0.100 0.000 0.977 148 Q CA 1.944 57.745 55.803 -0.003 0.000 0.850 148 Q CB -0.664 28.102 28.738 0.047 0.000 0.901 148 Q HN 0.707 nan 8.270 nan 0.000 0.429 149 N N 0.296 118.939 118.700 -0.095 0.000 2.309 149 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 149 N C 1.596 177.008 175.510 -0.163 0.000 1.018 149 N CA 0.662 53.644 53.050 -0.114 0.000 0.876 149 N CB 0.030 38.456 38.487 -0.102 0.000 0.972 149 N HN 0.182 nan 8.380 nan 0.000 0.434 150 A N 1.391 124.077 122.820 -0.222 0.000 2.016 150 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 150 A C 2.087 179.497 177.584 -0.290 0.000 1.162 150 A CA 0.393 52.280 52.037 -0.250 0.000 0.662 150 A CB -0.562 18.276 19.000 -0.270 0.000 0.812 150 A HN 0.336 nan 8.150 nan 0.000 0.450 151 I N 0.334 120.688 120.570 -0.360 0.000 2.264 151 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 151 I C 2.029 178.026 176.117 -0.199 0.000 1.111 151 I CA 2.076 63.173 61.300 -0.339 0.000 1.382 151 I CB -1.061 36.740 38.000 -0.332 0.000 1.060 151 I HN 0.518 nan 8.210 nan 0.000 0.418 152 N N 1.475 120.089 118.700 -0.144 0.000 2.244 152 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 152 N C 0.482 175.951 175.510 -0.070 0.000 1.016 152 N CA 0.746 53.741 53.050 -0.091 0.000 0.866 152 N CB -0.284 38.162 38.487 -0.068 0.000 0.980 152 N HN 0.273 nan 8.380 nan 0.000 0.430 153 S N 1.192 116.846 115.700 -0.076 0.000 2.439 153 S HA 0.039 4.509 4.470 -0.000 0.000 0.282 153 S C 0.329 174.935 174.600 0.010 0.000 1.170 153 S CA -0.578 57.607 58.200 -0.025 0.000 1.054 153 S CB 1.070 64.257 63.200 -0.023 0.000 0.956 153 S HN 0.402 nan 8.310 nan 0.000 0.490 154 D N 2.943 123.372 120.400 0.048 0.000 2.309 154 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 154 D C 1.049 177.487 176.300 0.229 0.000 0.968 154 D CA 0.691 54.754 54.000 0.105 0.000 0.882 154 D CB -0.252 40.608 40.800 0.100 0.000 0.918 154 D HN 0.606 nan 8.370 nan 0.000 0.503 155 N N 1.076 119.919 118.700 0.238 0.000 2.383 155 N HA 0.083 4.823 4.740 -0.000 0.000 0.192 155 N C -0.239 175.585 175.510 0.523 0.000 1.141 155 N CA -0.198 53.095 53.050 0.405 0.000 0.851 155 N CB 0.322 38.938 38.487 0.215 0.000 0.976 155 N HN 0.177 nan 8.380 nan 0.000 0.465 156 A N 0.068 123.057 122.820 0.281 0.000 2.393 156 A HA 0.634 4.954 4.320 -0.000 0.000 0.306 156 A C -1.908 175.547 177.584 -0.213 0.000 1.050 156 A CA -0.773 51.344 52.037 0.135 0.000 0.724 156 A CB 0.962 20.003 19.000 0.069 0.000 1.248 156 A HN 0.260 nan 8.150 nan 0.000 0.424 157 F N 2.672 122.268 119.950 -0.589 0.000 2.445 157 F HA 0.631 5.158 4.527 -0.000 0.000 0.348 157 F C 0.244 175.863 175.800 -0.301 0.000 1.125 157 F CA -0.386 57.229 58.000 -0.641 0.000 0.983 157 F CB 1.253 39.546 39.000 -1.180 0.000 1.198 157 F HN 0.764 nan 8.300 nan 0.000 0.436 158 A N 6.566 129.266 122.820 -0.199 0.000 2.274 158 A HA 0.613 4.933 4.320 -0.000 0.000 0.309 158 A C -1.636 176.036 177.584 0.146 0.000 1.226 158 A CA -0.595 51.437 52.037 -0.010 0.000 0.853 158 A CB 0.942 19.849 19.000 -0.154 0.000 1.146 158 A HN 0.746 nan 8.150 nan 0.000 0.518 159 L N 3.724 125.091 121.223 0.240 0.000 2.272 159 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 159 L C -0.663 176.303 176.870 0.160 0.000 1.032 159 L CA -0.372 54.614 54.840 0.243 0.000 0.810 159 L CB 0.908 43.098 42.059 0.218 0.000 1.205 159 L HN 0.625 nan 8.230 nan 0.000 0.422 163 A N 1.552 124.349 122.820 -0.037 0.000 1.948 163 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 163 A C 1.620 179.197 177.584 -0.012 0.000 1.177 163 A CA 2.156 54.179 52.037 -0.022 0.000 0.636 163 A CB -0.483 18.501 19.000 -0.027 0.000 0.815 163 A HN 0.746 nan 8.150 nan 0.000 0.449 164 E N 0.565 120.722 120.200 -0.072 0.000 2.409 164 E HA -0.142 4.207 4.350 -0.000 0.000 0.198 164 E C 1.374 177.953 176.600 -0.034 0.000 1.024 164 E CA 1.570 57.901 56.400 -0.115 0.000 0.861 164 E CB -1.119 28.369 29.700 -0.353 0.000 0.788 164 E HN 0.644 nan 8.360 nan 0.000 0.521 165 T N -2.396 112.166 114.554 0.012 0.000 3.129 165 T HA -0.037 4.312 4.350 -0.000 0.000 0.251 165 T C 0.772 175.569 174.700 0.161 0.000 1.117 165 T CA -0.188 61.987 62.100 0.125 0.000 1.034 165 T CB -0.916 68.020 68.868 0.112 0.000 0.968 165 T HN 0.356 nan 8.240 nan 0.000 0.526 166 H N 2.276 121.346 119.070 0.002 0.000 3.198 166 H HA 0.142 4.697 4.556 -0.000 0.000 0.255 166 H C -0.711 174.594 175.328 -0.039 0.000 1.729 166 H CA -1.066 54.967 56.048 -0.026 0.000 1.495 166 H CB -0.339 29.389 29.762 -0.058 0.000 1.807 166 H HN 0.230 nan 8.280 nan 0.000 0.554 167 D N 3.227 123.709 120.400 0.137 0.000 2.487 167 D HA -0.064 4.575 4.640 -0.000 0.000 0.243 167 D C 1.134 177.368 176.300 -0.110 0.000 1.154 167 D CA 0.341 54.361 54.000 0.033 0.000 0.876 167 D CB 0.867 41.705 40.800 0.063 0.000 1.161 167 D HN 0.665 nan 8.370 nan 0.000 0.478 168 R N 1.602 121.954 120.500 -0.247 0.000 2.173 168 R HA 0.081 4.421 4.340 -0.000 0.000 0.208 168 R C 1.348 177.567 176.300 -0.135 0.000 1.035 168 R CA 0.161 56.020 56.100 -0.401 0.000 1.004 168 R CB 0.081 29.751 30.300 -1.050 0.000 0.917 168 R HN 0.359 nan 8.270 nan 0.000 0.462 169 G N 0.496 109.316 108.800 0.035 0.000 2.432 169 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.239 169 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.239 169 G C 0.327 175.308 174.900 0.136 0.000 1.291 169 G CA -0.395 44.795 45.100 0.151 0.000 0.863 169 G HN 0.140 nan 8.290 nan 0.000 0.560 170 F N 2.970 122.945 119.950 0.041 0.000 2.063 170 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 170 F C 1.891 177.712 175.800 0.035 0.000 1.109 170 F CA 1.541 59.561 58.000 0.032 0.000 1.212 170 F CB -0.309 38.714 39.000 0.038 0.000 0.973 170 F HN 0.562 nan 8.300 nan 0.000 0.480 174 S N 2.527 118.328 115.700 0.169 0.000 2.423 174 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 174 S C 2.271 177.023 174.600 0.254 0.000 1.014 174 S CA 1.851 60.219 58.200 0.280 0.000 0.965 174 S CB -1.008 62.427 63.200 0.392 0.000 0.785 174 S HN 1.062 nan 8.310 nan 0.000 0.495 175 S N 2.660 118.461 115.700 0.169 0.000 2.348 175 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 175 S C 1.897 176.548 174.600 0.085 0.000 1.033 175 S CA 0.974 59.246 58.200 0.120 0.000 1.010 175 S CB -1.030 62.218 63.200 0.081 0.000 0.891 175 S HN 0.637 nan 8.310 nan 0.000 0.442 176 I N 2.756 123.351 120.570 0.042 0.000 2.142 176 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 176 I C 2.723 178.824 176.117 -0.027 0.000 1.078 176 I CA 2.083 63.357 61.300 -0.044 0.000 1.343 176 I CB -0.796 37.152 38.000 -0.085 0.000 1.046 176 I HN 0.593 nan 8.210 nan 0.000 0.405 177 T N -1.432 113.183 114.554 0.103 0.000 2.746 177 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 177 T C 1.232 176.031 174.700 0.164 0.000 1.039 177 T CA 1.317 63.515 62.100 0.165 0.000 1.142 177 T CB -1.341 67.837 68.868 0.518 0.000 0.866 177 T HN 0.383 nan 8.240 nan 0.000 0.444 182 S N -0.429 115.182 115.700 -0.149 0.000 2.355 182 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 182 S C 1.858 176.468 174.600 0.016 0.000 1.031 182 S CA 1.489 59.650 58.200 -0.064 0.000 0.993 182 S CB -0.695 62.520 63.200 0.024 0.000 0.859 182 S HN 0.841 nan 8.310 nan 0.000 0.453 183 C N 1.826 121.214 119.300 0.146 0.000 2.432 183 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 183 C C 2.469 177.607 174.990 0.246 0.000 1.249 183 C CA 0.630 59.822 59.018 0.290 0.000 1.725 183 C CB -1.613 26.418 27.740 0.483 0.000 2.028 183 C HN 0.558 nan 8.230 nan 0.000 0.477 184 L N 1.033 122.321 121.223 0.107 0.000 2.012 184 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 184 L C 2.948 179.840 176.870 0.038 0.000 1.073 184 L CA 1.908 56.793 54.840 0.076 0.000 0.748 184 L CB -0.727 41.296 42.059 -0.060 0.000 0.891 184 L HN 0.450 nan 8.230 nan 0.000 0.431 185 A N -0.745 122.026 122.820 -0.082 0.000 1.969 185 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 185 A C 2.325 179.855 177.584 -0.091 0.000 1.169 185 A CA 1.353 53.327 52.037 -0.105 0.000 0.635 185 A CB -0.666 18.228 19.000 -0.176 0.000 0.810 185 A HN 0.191 nan 8.150 nan 0.000 0.445 186 V N -1.493 118.342 119.914 -0.133 0.000 2.343 186 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 186 V C 2.137 177.979 176.094 -0.420 0.000 1.051 186 V CA 2.095 64.191 62.300 -0.341 0.000 1.036 186 V CB -0.778 30.729 31.823 -0.526 0.000 0.654 186 V HN 0.595 nan 8.190 nan 0.000 0.451 187 F N -0.453 119.534 119.950 0.061 0.000 2.656 187 F HA 0.467 4.994 4.527 -0.000 0.000 0.291 187 F C 1.401 177.251 175.800 0.083 0.000 1.122 187 F CA 0.626 58.683 58.000 0.094 0.000 1.427 187 F CB 0.017 39.096 39.000 0.133 0.000 1.125 187 F HN 0.076 nan 8.300 nan 0.000 0.583 188 A N 0.644 123.588 122.820 0.206 0.000 3.129 188 A HA 0.388 4.708 4.320 -0.000 0.000 0.282 188 A C -1.776 175.882 177.584 0.125 0.000 0.948 188 A CA -0.809 51.342 52.037 0.190 0.000 1.027 188 A CB -0.439 18.678 19.000 0.196 0.000 1.123 188 A HN -0.050 nan 8.150 nan 0.000 0.485 189 P HA -0.173 nan 4.420 nan 0.000 0.223 189 P C 1.123 178.456 177.300 0.056 0.000 1.151 189 P CA 1.163 64.283 63.100 0.033 0.000 0.787 189 P CB 0.253 31.954 31.700 0.001 0.000 0.788 190 E N 0.137 120.393 120.200 0.094 0.000 2.265 190 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 190 E C 0.957 177.628 176.600 0.119 0.000 0.996 190 E CA 1.477 57.939 56.400 0.104 0.000 0.832 190 E CB -1.328 28.444 29.700 0.121 0.000 0.756 190 E HN 0.179 nan 8.360 nan 0.000 0.491 191 T N 0.262 114.896 114.554 0.133 0.000 3.056 191 T HA 0.250 4.600 4.350 -0.000 0.000 0.243 191 T C 0.643 175.370 174.700 0.046 0.000 0.995 191 T CA -0.020 62.150 62.100 0.116 0.000 1.091 191 T CB 0.536 69.502 68.868 0.163 0.000 0.990 191 T HN 0.025 nan 8.240 nan 0.000 0.464 192 I N 4.226 124.813 120.570 0.027 0.000 2.390 192 I HA 0.491 4.660 4.170 -0.000 0.000 0.283 192 I C -0.779 175.308 176.117 -0.049 0.000 1.016 192 I CA -0.801 60.479 61.300 -0.033 0.000 1.151 192 I CB 0.416 38.350 38.000 -0.110 0.000 1.293 192 I HN 0.383 nan 8.210 nan 0.000 0.458 193 N N 2.293 120.981 118.700 -0.020 0.000 3.039 193 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 193 N C 0.456 175.976 175.510 0.017 0.000 1.497 193 N CA -0.516 52.522 53.050 -0.021 0.000 0.861 193 N CB 0.609 39.098 38.487 0.002 0.000 1.479 193 N HN 0.174 nan 8.380 nan 0.000 0.547 194 S N -1.800 113.909 115.700 0.015 0.000 2.507 194 S HA -0.123 4.346 4.470 -0.000 0.000 0.235 194 S C 0.970 175.612 174.600 0.071 0.000 0.988 194 S CA 0.726 58.954 58.200 0.047 0.000 0.944 194 S CB -0.345 62.875 63.200 0.034 0.000 0.762 194 S HN 0.509 nan 8.310 nan 0.000 0.526 195 Q N 1.572 121.405 119.800 0.055 0.000 2.159 195 Q HA 0.016 4.355 4.340 -0.000 0.000 0.194 195 Q C 2.722 178.752 176.000 0.051 0.000 0.968 195 Q CA 2.085 57.920 55.803 0.054 0.000 0.837 195 Q CB -1.302 27.460 28.738 0.040 0.000 0.920 195 Q HN 0.837 nan 8.270 nan 0.000 0.485 196 T N -1.175 113.402 114.554 0.039 0.000 2.833 196 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 196 T C 1.683 176.365 174.700 -0.030 0.000 1.054 196 T CA 0.893 62.996 62.100 0.004 0.000 1.135 196 T CB -0.457 68.409 68.868 -0.004 0.000 0.869 196 T HN 0.068 nan 8.240 nan 0.000 0.466 197 F N 2.034 121.893 119.950 -0.151 0.000 2.558 197 F HA 0.320 4.847 4.527 -0.000 0.000 0.298 197 F C 2.423 178.148 175.800 -0.124 0.000 1.119 197 F CA -0.259 57.608 58.000 -0.222 0.000 1.451 197 F CB -0.189 38.661 39.000 -0.251 0.000 1.091 197 F HN 0.012 nan 8.300 nan 0.000 0.563 198 R N 0.120 120.643 120.500 0.039 0.000 2.127 198 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 198 R C 1.705 178.020 176.300 0.026 0.000 1.134 198 R CA 1.650 57.799 56.100 0.083 0.000 0.975 198 R CB -0.502 29.888 30.300 0.150 0.000 0.865 198 R HN 0.252 nan 8.270 nan 0.000 0.447 199 D N -0.024 120.347 120.400 -0.049 0.000 2.144 199 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 199 D C 1.960 178.261 176.300 0.002 0.000 0.984 199 D CA 1.113 55.117 54.000 0.007 0.000 0.834 199 D CB -0.147 40.663 40.800 0.016 0.000 0.955 199 D HN 0.050 nan 8.370 nan 0.000 0.465 200 V N 1.631 121.297 119.914 -0.414 0.000 2.270 200 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 200 V C 2.628 178.588 176.094 -0.225 0.000 1.043 200 V CA 1.765 63.738 62.300 -0.543 0.000 1.014 200 V CB -0.963 29.877 31.823 -1.638 0.000 0.645 200 V HN 0.166 nan 8.190 nan 0.000 0.447 201 A N 0.059 122.723 122.820 -0.261 0.000 1.908 201 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 201 A C 1.981 179.570 177.584 0.008 0.000 1.181 201 A CA 2.239 54.196 52.037 -0.134 0.000 0.627 201 A CB -0.699 18.026 19.000 -0.458 0.000 0.818 201 A HN 0.546 nan 8.150 nan 0.000 0.445 202 D N -0.983 119.520 120.400 0.173 0.000 2.097 202 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 202 D C 2.117 178.494 176.300 0.127 0.000 0.989 202 D CA 1.264 55.411 54.000 0.246 0.000 0.827 202 D CB -0.318 40.586 40.800 0.173 0.000 0.966 202 D HN 0.492 nan 8.370 nan 0.000 0.456 203 R N 0.032 120.596 120.500 0.105 0.000 2.075 203 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 203 R C 2.180 178.501 176.300 0.036 0.000 1.126 203 R CA 1.220 57.352 56.100 0.053 0.000 0.963 203 R CB -0.342 29.982 30.300 0.040 0.000 0.858 203 R HN 0.186 nan 8.270 nan 0.000 0.435 204 C N 0.283 119.625 119.300 0.071 0.000 2.435 204 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 204 C C 2.566 177.545 174.990 -0.018 0.000 1.321 204 C CA 0.504 59.549 59.018 0.046 0.000 1.752 204 C CB -0.559 27.298 27.740 0.195 0.000 1.959 204 C HN 0.560 nan 8.230 nan 0.000 0.500 205 Q N 1.704 121.508 119.800 0.007 0.000 2.084 205 Q HA -0.096 4.243 4.340 -0.000 0.000 0.202 205 Q C 2.215 178.231 176.000 0.026 0.000 0.978 205 Q CA 2.325 58.148 55.803 0.034 0.000 0.844 205 Q CB -0.452 28.376 28.738 0.150 0.000 0.898 205 Q HN 0.592 nan 8.270 nan 0.000 0.426 206 A N 0.135 122.971 122.820 0.028 0.000 1.908 206 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 206 A C 2.126 179.711 177.584 0.003 0.000 1.181 206 A CA 1.558 53.604 52.037 0.016 0.000 0.627 206 A CB -0.791 18.217 19.000 0.014 0.000 0.818 206 A HN 0.493 nan 8.150 nan 0.000 0.445 207 I N -0.359 120.192 120.570 -0.031 0.000 2.163 207 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 207 I C 2.403 178.467 176.117 -0.088 0.000 1.085 207 I CA 1.284 62.524 61.300 -0.100 0.000 1.347 207 I CB -0.380 37.455 38.000 -0.275 0.000 1.044 207 I HN 0.297 nan 8.210 nan 0.000 0.408 208 L N -0.069 121.126 121.223 -0.047 0.000 2.046 208 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 208 L C 2.629 179.571 176.870 0.120 0.000 1.077 208 L CA 1.559 56.441 54.840 0.070 0.000 0.747 208 L CB -0.957 41.150 42.059 0.080 0.000 0.896 208 L HN 0.285 nan 8.230 nan 0.000 0.432 209 T N -0.812 113.772 114.554 0.051 0.000 2.746 209 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 209 T C 2.100 176.829 174.700 0.049 0.000 1.039 209 T CA 1.596 63.717 62.100 0.035 0.000 1.142 209 T CB -0.245 68.633 68.868 0.016 0.000 0.866 209 T HN 0.539 nan 8.240 nan 0.000 0.444 210 S N 1.661 117.392 115.700 0.052 0.000 2.442 210 S HA 0.005 4.475 4.470 -0.000 0.000 0.236 210 S C 1.824 176.480 174.600 0.093 0.000 1.007 210 S CA 0.776 59.014 58.200 0.064 0.000 0.965 210 S CB -0.731 62.512 63.200 0.071 0.000 0.773 210 S HN 0.499 nan 8.310 nan 0.000 0.504 211 L N 1.246 122.549 121.223 0.134 0.000 2.591 211 L HA 0.291 4.631 4.340 -0.000 0.000 0.228 211 L C 1.904 178.923 176.870 0.248 0.000 1.133 211 L CA 0.098 55.063 54.840 0.209 0.000 0.880 211 L CB -1.328 40.871 42.059 0.233 0.000 1.033 211 L HN 0.624 nan 8.230 nan 0.000 0.450 212 G N 2.183 111.055 108.800 0.120 0.000 2.596 212 G HA2 -0.441 3.518 3.960 -0.000 0.000 0.295 212 G HA3 -0.441 3.518 3.960 -0.000 0.000 0.295 212 G C 0.466 175.303 174.900 -0.105 0.000 1.240 212 G CA 0.547 45.659 45.100 0.021 0.000 0.985 212 G HN 0.544 nan 8.290 nan 0.000 0.555 213 D N -0.077 120.263 120.400 -0.100 0.000 2.349 213 D HA 0.235 4.874 4.640 -0.000 0.000 0.224 213 D C 1.332 177.562 176.300 -0.117 0.000 1.029 213 D CA 0.886 54.753 54.000 -0.222 0.000 0.879 213 D CB -0.185 40.551 40.800 -0.107 0.000 0.906 213 D HN 0.782 nan 8.370 nan 0.000 0.528 214 F N -0.422 119.539 119.950 0.018 0.000 2.656 214 F HA -0.302 4.225 4.527 -0.000 0.000 0.381 214 F C 1.958 177.797 175.800 0.065 0.000 0.603 214 F CA 0.369 58.386 58.000 0.028 0.000 1.335 214 F CB -2.561 36.454 39.000 0.026 0.000 1.836 214 F HN 0.225 nan 8.300 nan 0.000 0.290 215 S N -0.423 115.415 115.700 0.231 0.000 2.419 215 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 215 S C 1.314 176.054 174.600 0.233 0.000 1.016 215 S CA 1.557 59.889 58.200 0.219 0.000 0.974 215 S CB -0.330 62.958 63.200 0.148 0.000 0.786 215 S HN 0.646 nan 8.310 nan 0.000 0.492 216 E N 0.957 121.234 120.200 0.129 0.000 2.494 216 E HA 0.234 4.584 4.350 -0.000 0.000 0.193 216 E C 1.192 177.678 176.600 -0.190 0.000 1.074 216 E CA 0.140 56.544 56.400 0.006 0.000 0.867 216 E CB -0.370 29.344 29.700 0.023 0.000 0.924 216 E HN 0.735 nan 8.360 nan 0.000 0.502 217 G N 0.989 109.709 108.800 -0.132 0.000 2.166 217 G HA2 -0.418 3.541 3.960 -0.000 0.000 0.260 217 G HA3 -0.418 3.541 3.960 -0.000 0.000 0.260 217 G C 1.003 175.863 174.900 -0.067 0.000 0.986 217 G CA 0.344 45.309 45.100 -0.225 0.000 0.683 217 G HN 0.262 nan 8.290 nan 0.000 0.527 218 V N -3.095 116.771 119.914 -0.080 0.000 0.516 218 V HA -0.444 3.676 4.120 -0.000 0.000 0.092 218 V C 1.816 177.814 176.094 -0.159 0.000 2.243 218 V CA 3.268 65.465 62.300 -0.173 0.000 3.573 218 V CB -1.741 29.852 31.823 -0.384 0.000 0.862 218 V HN 0.830 nan 8.190 nan 0.000 0.902 219 F N 1.663 121.693 119.950 0.134 0.000 2.720 219 F HA 0.637 5.164 4.527 -0.000 0.000 0.301 219 F C 1.340 177.288 175.800 0.247 0.000 1.103 219 F CA 0.735 58.765 58.000 0.050 0.000 1.291 219 F CB 0.705 39.498 39.000 -0.345 0.000 1.086 219 F HN 0.920 nan 8.300 nan 0.000 0.592 220 G N -0.133 108.825 108.800 0.264 0.000 2.462 220 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.685 220 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.685 220 G C -1.816 173.003 174.900 -0.134 0.000 1.295 220 G CA -1.255 43.817 45.100 -0.047 0.000 0.941 220 G HN -0.050 nan 8.290 nan 0.000 0.554 221 Y N 0.363 120.642 120.300 -0.035 0.000 2.464 221 Y HA 0.731 5.281 4.550 -0.000 0.000 0.326 221 Y C 0.796 176.459 175.900 -0.394 0.000 0.969 221 Y CA -0.189 57.770 58.100 -0.236 0.000 1.270 221 Y CB 1.312 39.435 38.460 -0.562 0.000 1.103 221 Y HN 1.099 nan 8.280 nan 0.000 0.491 222 A N 3.904 126.276 122.820 -0.747 0.000 2.386 222 A HA 0.823 5.143 4.320 -0.000 0.000 0.308 222 A C -2.532 174.584 177.584 -0.779 0.000 1.128 222 A CA -2.012 49.517 52.037 -0.846 0.000 0.789 222 A CB 1.272 19.524 19.000 -1.247 0.000 1.325 222 A HN 0.419 nan 8.150 nan 0.000 0.437 223 P HA 0.193 nan 4.420 nan 0.000 0.214 223 P C -0.993 176.265 177.300 -0.070 0.000 1.807 223 P CA -0.313 62.683 63.100 -0.174 0.000 0.921 223 P CB -1.015 30.647 31.700 -0.063 0.000 1.835 224 W N 0.456 121.828 121.300 0.121 0.000 2.158 224 W HA 0.316 4.976 4.660 -0.000 0.000 0.339 224 W C 0.871 177.460 176.519 0.117 0.000 1.294 224 W CA -0.717 56.694 57.345 0.110 0.000 1.231 224 W CB 0.083 29.613 29.460 0.117 0.000 1.143 224 W HN -0.029 nan 8.180 nan 0.000 0.571 225 K N 0.872 121.492 120.400 0.366 0.000 2.425 225 K HA 0.228 4.547 4.320 -0.000 0.000 0.201 225 K C 0.188 176.940 176.600 0.253 0.000 1.128 225 K CA -0.015 56.430 56.287 0.264 0.000 1.000 225 K CB 0.603 33.214 32.500 0.186 0.000 0.961 225 K HN 0.380 nan 8.250 nan 0.000 0.555 226 R N 0.693 121.351 120.500 0.263 0.000 2.686 226 R HA 0.493 4.833 4.340 -0.000 0.000 0.283 226 R C -1.371 175.022 176.300 0.155 0.000 0.978 226 R CA -0.587 55.676 56.100 0.272 0.000 0.897 226 R CB 2.482 32.968 30.300 0.311 0.000 1.192 226 R HN -0.036 nan 8.270 nan 0.000 0.457 227 I N 2.108 122.756 120.570 0.131 0.000 2.498 227 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 227 I C -1.403 174.712 176.117 -0.003 0.000 1.032 227 I CA -0.974 60.273 61.300 -0.087 0.000 1.073 227 I CB 1.982 39.881 38.000 -0.169 0.000 1.251 227 I HN 0.389 nan 8.210 nan 0.000 0.426 228 V N 8.143 127.928 119.914 -0.215 0.000 2.487 228 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 228 V C -1.604 174.194 176.094 -0.493 0.000 1.028 228 V CA -0.208 61.969 62.300 -0.205 0.000 0.860 228 V CB 1.661 33.335 31.823 -0.249 0.000 0.991 228 V HN 0.655 nan 8.190 nan 0.000 0.427 229 Y N 6.134 126.244 120.300 -0.317 0.000 2.360 229 Y HA 0.719 5.269 4.550 -0.000 0.000 0.337 229 Y C 0.060 175.635 175.900 -0.542 0.000 1.039 229 Y CA -0.619 57.160 58.100 -0.535 0.000 1.109 229 Y CB 1.897 40.051 38.460 -0.511 0.000 1.201 229 Y HN 0.487 nan 8.280 nan 0.000 0.458 230 L N 2.654 123.562 121.223 -0.526 0.000 2.386 230 L HA 0.912 5.252 4.340 -0.000 0.000 0.271 230 L C -0.080 176.551 176.870 -0.398 0.000 0.993 230 L CA -0.793 53.789 54.840 -0.431 0.000 0.819 230 L CB 2.313 44.093 42.059 -0.465 0.000 1.294 230 L HN 0.801 nan 8.230 nan 0.000 0.414 231 G N 0.650 109.323 108.800 -0.212 0.000 2.759 231 G HA2 0.494 4.454 3.960 -0.000 0.000 0.297 231 G HA3 0.494 4.454 3.960 -0.000 0.000 0.297 231 G C -1.363 173.515 174.900 -0.036 0.000 1.434 231 G CA -0.366 44.673 45.100 -0.100 0.000 0.980 231 G HN 0.402 nan 8.290 nan 0.000 0.531 232 S N 0.236 115.934 115.700 -0.003 0.000 2.580 232 S HA 0.652 5.122 4.470 -0.000 0.000 0.274 232 S C 1.277 175.895 174.600 0.029 0.000 1.329 232 S CA 0.830 59.038 58.200 0.014 0.000 1.036 232 S CB 1.046 64.263 63.200 0.029 0.000 0.919 232 S HN 2.128 nan 8.310 nan 0.000 0.515 233 G N 2.811 111.624 108.800 0.021 0.000 2.596 233 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.295 233 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.295 233 G C 1.074 175.994 174.900 0.033 0.000 1.240 233 G CA 0.209 45.328 45.100 0.032 0.000 0.985 233 G HN 1.220 nan 8.290 nan 0.000 0.555 234 G N -0.250 108.578 108.800 0.046 0.000 2.470 234 G HA2 0.107 4.067 3.960 -0.000 0.000 0.220 234 G HA3 0.107 4.067 3.960 -0.000 0.000 0.220 234 G C 1.845 176.752 174.900 0.011 0.000 1.121 234 G CA 1.281 46.398 45.100 0.029 0.000 0.766 234 G HN 0.770 nan 8.290 nan 0.000 0.553 235 L N -0.122 121.123 121.223 0.037 0.000 2.353 235 L HA -0.092 4.248 4.340 -0.000 0.000 0.220 235 L C 2.817 179.706 176.870 0.030 0.000 1.133 235 L CA 0.887 55.761 54.840 0.057 0.000 0.798 235 L CB -0.278 41.835 42.059 0.088 0.000 0.922 235 L HN 0.341 nan 8.230 nan 0.000 0.445 236 Q N 0.366 120.162 119.800 -0.007 0.000 2.119 236 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 236 Q C 2.201 178.123 176.000 -0.129 0.000 0.972 236 Q CA 1.539 57.320 55.803 -0.035 0.000 0.847 236 Q CB -0.131 28.610 28.738 0.006 0.000 0.903 236 Q HN 0.521 nan 8.270 nan 0.000 0.433 237 G N 0.162 108.884 108.800 -0.130 0.000 2.422 237 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 237 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 237 G C 1.397 176.157 174.900 -0.233 0.000 1.146 237 G CA 0.797 45.764 45.100 -0.222 0.000 0.769 237 G HN 0.476 nan 8.290 nan 0.000 0.547 238 A N 1.152 123.912 122.820 -0.100 0.000 1.898 238 A HA 0.353 4.672 4.320 -0.000 0.000 0.216 238 A C 2.819 180.420 177.584 0.030 0.000 1.181 238 A CA 1.992 54.012 52.037 -0.028 0.000 0.620 238 A CB -0.759 18.264 19.000 0.039 0.000 0.819 238 A HN 0.735 nan 8.150 nan 0.000 0.442 239 A N -0.041 122.788 122.820 0.016 0.000 1.908 239 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 239 A C 2.251 179.675 177.584 -0.266 0.000 1.181 239 A CA 1.982 53.924 52.037 -0.159 0.000 0.627 239 A CB -0.516 18.387 19.000 -0.162 0.000 0.818 239 A HN 0.565 nan 8.150 nan 0.000 0.445 240 R N -0.504 119.694 120.500 -0.503 0.000 2.081 240 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 240 R C 2.189 178.024 176.300 -0.774 0.000 1.131 240 R CA 1.841 57.347 56.100 -0.990 0.000 0.960 240 R CB -0.243 29.059 30.300 -1.664 0.000 0.856 240 R HN 0.528 nan 8.270 nan 0.000 0.436 241 E N 0.243 120.089 120.200 -0.591 0.000 2.077 241 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 241 E C 1.739 178.273 176.600 -0.111 0.000 0.989 241 E CA 2.178 58.505 56.400 -0.121 0.000 0.800 241 E CB -0.223 29.505 29.700 0.046 0.000 0.746 241 E HN 0.254 nan 8.360 nan 0.000 0.452 242 S N 0.208 115.758 115.700 -0.251 0.000 2.368 242 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 242 S C 2.029 176.479 174.600 -0.250 0.000 1.030 242 S CA 1.135 59.079 58.200 -0.428 0.000 0.999 242 S CB -0.605 61.945 63.200 -1.083 0.000 0.844 242 S HN 0.532 nan 8.310 nan 0.000 0.459 243 A N 1.410 124.156 122.820 -0.124 0.000 1.877 243 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 243 A C 2.130 179.783 177.584 0.116 0.000 1.186 243 A CA 1.440 53.575 52.037 0.163 0.000 0.620 243 A CB -0.812 18.315 19.000 0.213 0.000 0.822 243 A HN 0.404 nan 8.150 nan 0.000 0.443 244 L N -0.381 120.881 121.223 0.065 0.000 2.083 244 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 244 L C 2.200 179.139 176.870 0.115 0.000 1.083 244 L CA 1.983 56.895 54.840 0.119 0.000 0.752 244 L CB -0.461 41.727 42.059 0.216 0.000 0.899 244 L HN 0.183 nan 8.230 nan 0.000 0.433 245 K N -0.853 119.605 120.400 0.096 0.000 2.032 245 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 245 K C 2.166 178.844 176.600 0.130 0.000 1.048 245 K CA 1.667 58.012 56.287 0.097 0.000 0.927 245 K CB -1.055 31.494 32.500 0.081 0.000 0.712 245 K HN 0.350 nan 8.250 nan 0.000 0.441 246 V N 1.240 121.256 119.914 0.169 0.000 2.548 246 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 246 V C 2.202 178.379 176.094 0.137 0.000 1.055 246 V CA 0.869 63.271 62.300 0.170 0.000 1.065 246 V CB -0.185 31.812 31.823 0.291 0.000 0.681 246 V HN 0.126 nan 8.190 nan 0.000 0.462 247 L N 0.437 121.738 121.223 0.130 0.000 1.994 247 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 247 L C 2.424 179.370 176.870 0.127 0.000 1.071 247 L CA 2.257 57.160 54.840 0.104 0.000 0.745 247 L CB -0.777 41.331 42.059 0.082 0.000 0.892 247 L HN 0.408 nan 8.230 nan 0.000 0.431 248 E N -0.693 119.605 120.200 0.163 0.000 2.038 248 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 248 E C 2.211 178.950 176.600 0.232 0.000 1.000 248 E CA 1.617 58.171 56.400 0.256 0.000 0.803 248 E CB -0.289 29.594 29.700 0.305 0.000 0.750 248 E HN 0.465 nan 8.360 nan 0.000 0.448 249 L N 0.588 121.921 121.223 0.184 0.000 2.376 249 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 249 L C 2.324 179.251 176.870 0.095 0.000 1.133 249 L CA 1.116 56.045 54.840 0.147 0.000 0.816 249 L CB -0.181 41.950 42.059 0.120 0.000 0.933 249 L HN 0.241 nan 8.230 nan 0.000 0.449 250 T N -3.570 111.039 114.554 0.091 0.000 3.163 250 T HA 0.389 4.739 4.350 -0.000 0.000 0.252 250 T C 1.056 175.795 174.700 0.065 0.000 1.056 250 T CA 0.218 62.364 62.100 0.077 0.000 0.947 250 T CB 0.261 69.183 68.868 0.090 0.000 1.016 250 T HN 0.249 nan 8.240 nan 0.000 0.554 251 A N 0.475 123.332 122.820 0.062 0.000 2.745 251 A HA 0.109 4.429 4.320 -0.000 0.000 0.296 251 A C 1.812 179.425 177.584 0.049 0.000 1.500 251 A CA 0.957 53.019 52.037 0.042 0.000 0.766 251 A CB -2.317 16.691 19.000 0.014 0.000 1.030 251 A HN 2.171 nan 8.150 nan 0.000 0.489 252 G N -1.726 107.113 108.800 0.064 0.000 2.168 252 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 252 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 252 G C 0.878 175.813 174.900 0.058 0.000 0.977 252 G CA 1.195 46.329 45.100 0.056 0.000 0.659 252 G HN 0.857 nan 8.290 nan 0.000 0.533 253 K N -0.951 119.490 120.400 0.069 0.000 2.097 253 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 253 K C 1.193 177.857 176.600 0.107 0.000 1.050 253 K CA 0.708 57.044 56.287 0.081 0.000 0.938 253 K CB -0.065 32.483 32.500 0.081 0.000 0.718 253 K HN 0.531 nan 8.250 nan 0.000 0.442 254 L N 1.477 122.772 121.223 0.121 0.000 2.259 254 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 254 L C -0.683 176.241 176.870 0.089 0.000 1.051 254 L CA -0.635 54.295 54.840 0.151 0.000 0.824 254 L CB 0.650 42.829 42.059 0.200 0.000 1.206 254 L HN 0.041 nan 8.230 nan 0.000 0.429 255 A N 4.676 127.538 122.820 0.069 0.000 2.520 255 A HA 0.616 4.935 4.320 -0.000 0.000 0.245 255 A C 0.148 177.636 177.584 -0.160 0.000 1.072 255 A CA 0.383 52.379 52.037 -0.068 0.000 0.761 255 A CB -0.207 18.791 19.000 -0.004 0.000 1.004 255 A HN 1.145 nan 8.150 nan 0.000 0.499 256 A N 2.141 124.734 122.820 -0.377 0.000 2.386 256 A HA 0.860 5.180 4.320 -0.000 0.000 0.311 256 A C -0.885 176.388 177.584 -0.519 0.000 1.068 256 A CA -0.446 51.447 52.037 -0.240 0.000 0.743 256 A CB 0.798 19.815 19.000 0.028 0.000 1.258 256 A HN 0.749 nan 8.150 nan 0.000 0.429 257 F N 0.240 120.240 119.950 0.082 0.000 2.613 257 F HA 0.708 5.235 4.527 -0.000 0.000 0.314 257 F C -0.398 175.428 175.800 0.044 0.000 1.075 257 F CA -0.523 57.481 58.000 0.006 0.000 0.945 257 F CB 2.007 40.982 39.000 -0.042 0.000 1.310 257 F HN 0.684 nan 8.300 nan 0.000 0.467 258 Y N -1.030 119.354 120.300 0.141 0.000 2.562 258 Y HA 0.864 5.414 4.550 -0.000 0.000 0.345 258 Y C -1.512 174.377 175.900 -0.019 0.000 1.045 258 Y CA -1.049 57.044 58.100 -0.012 0.000 1.028 258 Y CB 2.024 40.434 38.460 -0.083 0.000 1.297 258 Y HN 0.596 nan 8.280 nan 0.000 0.463 259 D N -0.236 120.166 120.400 0.004 0.000 2.792 259 D HA 0.298 4.937 4.640 -0.000 0.000 0.335 259 D C -1.407 174.879 176.300 -0.023 0.000 1.353 259 D CA -0.287 53.718 54.000 0.007 0.000 0.839 259 D CB 2.127 42.951 40.800 0.039 0.000 1.396 259 D HN 0.758 nan 8.370 nan 0.000 0.479 260 S N -0.087 115.622 115.700 0.015 0.000 2.616 260 S HA 0.534 5.004 4.470 -0.000 0.000 0.277 260 S C -1.976 172.624 174.600 -0.001 0.000 1.234 260 S CA -0.799 57.397 58.200 -0.007 0.000 1.028 260 S CB 2.096 65.306 63.200 0.017 0.000 0.988 260 S HN 0.204 nan 8.310 nan 0.000 0.522 261 P HA -0.158 nan 4.420 nan 0.000 0.215 261 P C 1.779 179.146 177.300 0.112 0.000 1.157 261 P CA 2.228 65.340 63.100 0.019 0.000 0.874 261 P CB -0.394 31.312 31.700 0.009 0.000 0.790 262 T N -4.075 110.535 114.554 0.094 0.000 2.857 262 T HA -0.004 4.345 4.350 -0.000 0.000 0.266 262 T C 2.180 176.998 174.700 0.197 0.000 1.048 262 T CA 1.286 63.462 62.100 0.127 0.000 1.139 262 T CB -1.671 67.234 68.868 0.061 0.000 0.874 262 T HN 0.090 nan 8.240 nan 0.000 0.455 263 G N 0.395 109.285 108.800 0.150 0.000 2.442 263 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 263 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 263 G C 1.228 176.266 174.900 0.231 0.000 1.141 263 G CA 0.508 45.706 45.100 0.164 0.000 0.763 263 G HN 0.447 nan 8.290 nan 0.000 0.554 264 F N 1.583 121.546 119.950 0.021 0.000 2.269 264 F HA 0.068 4.594 4.527 -0.000 0.000 0.301 264 F C 2.707 178.487 175.800 -0.034 0.000 1.082 264 F CA 0.815 58.797 58.000 -0.031 0.000 1.360 264 F CB -0.046 38.916 39.000 -0.064 0.000 1.041 264 F HN 0.018 nan 8.300 nan 0.000 0.512 265 R N -1.119 119.394 120.500 0.021 0.000 2.148 265 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 265 R C 0.376 176.524 176.300 -0.253 0.000 1.103 265 R CA 1.051 57.050 56.100 -0.168 0.000 0.983 265 R CB -0.625 29.563 30.300 -0.187 0.000 0.874 265 R HN 0.358 nan 8.270 nan 0.000 0.451 266 H N -0.816 118.200 119.070 -0.090 0.000 2.713 266 H HA 0.200 4.756 4.556 -0.000 0.000 0.294 266 H C 0.951 176.215 175.328 -0.106 0.000 1.366 266 H CA 0.553 56.555 56.048 -0.078 0.000 1.139 266 H CB 0.345 30.083 29.762 -0.041 0.000 1.487 266 H HN 0.435 nan 8.280 nan 0.000 0.504 267 G N 0.399 109.130 108.800 -0.114 0.000 2.659 267 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.202 267 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.202 267 G C -1.012 173.743 174.900 -0.242 0.000 1.186 267 G CA -0.189 44.827 45.100 -0.141 0.000 0.783 267 G HN 0.356 nan 8.290 nan 0.000 0.521 268 P HA 0.054 nan 4.420 nan 0.000 0.222 268 P C 1.415 178.255 177.300 -0.766 0.000 1.147 268 P CA 1.461 64.344 63.100 -0.363 0.000 0.790 268 P CB -0.091 31.525 31.700 -0.141 0.000 0.780 269 K N 0.575 120.298 120.400 -1.130 0.000 2.360 269 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 269 K C 1.864 178.124 176.600 -0.567 0.000 1.046 269 K CA 1.393 56.905 56.287 -1.292 0.000 0.945 269 K CB -0.218 31.744 32.500 -0.896 0.000 0.750 269 K HN 0.186 nan 8.250 nan 0.000 0.464 270 S N 0.939 116.396 115.700 -0.404 0.000 2.442 270 S HA -0.168 4.302 4.470 -0.000 0.000 0.236 270 S C 1.911 176.379 174.600 -0.221 0.000 1.007 270 S CA 1.140 59.190 58.200 -0.249 0.000 0.965 270 S CB -0.614 62.470 63.200 -0.193 0.000 0.773 270 S HN 0.451 nan 8.310 nan 0.000 0.504 271 L N 0.631 121.684 121.223 -0.284 0.000 2.275 271 L HA 0.287 4.626 4.340 -0.000 0.000 0.215 271 L C 0.638 177.402 176.870 -0.177 0.000 1.119 271 L CA 0.301 54.975 54.840 -0.277 0.000 0.790 271 L CB -1.128 40.619 42.059 -0.519 0.000 0.919 271 L HN 0.076 nan 8.230 nan 0.000 0.443 272 V N 3.563 123.399 119.914 -0.129 0.000 2.458 272 V HA 0.143 4.263 4.120 -0.000 0.000 0.287 272 V C -0.034 176.035 176.094 -0.042 0.000 1.009 272 V CA 0.318 62.591 62.300 -0.044 0.000 1.091 272 V CB -0.720 31.104 31.823 0.001 0.000 0.960 272 V HN 0.701 nan 8.190 nan 0.000 0.476 273 D N 3.015 123.407 120.400 -0.012 0.000 2.714 273 D HA 0.257 4.896 4.640 -0.000 0.000 0.278 273 D C 0.461 176.776 176.300 0.026 0.000 1.102 273 D CA -0.606 53.395 54.000 0.001 0.000 1.108 273 D CB 0.780 41.583 40.800 0.006 0.000 1.444 273 D HN 0.380 nan 8.370 nan 0.000 0.568 274 D N -1.356 119.062 120.400 0.029 0.000 2.378 274 D HA -0.098 4.542 4.640 -0.000 0.000 0.227 274 D C 0.083 176.424 176.300 0.068 0.000 1.012 274 D CA 0.566 54.590 54.000 0.040 0.000 0.905 274 D CB -0.263 40.552 40.800 0.026 0.000 0.895 274 D HN 0.604 nan 8.370 nan 0.000 0.532 275 E N -0.643 119.611 120.200 0.090 0.000 2.651 275 E HA 0.139 4.489 4.350 -0.000 0.000 0.208 275 E C -0.486 176.236 176.600 0.203 0.000 0.997 275 E CA -0.200 56.287 56.400 0.145 0.000 1.020 275 E CB 0.782 30.561 29.700 0.132 0.000 1.052 275 E HN 0.045 nan 8.360 nan 0.000 0.465 276 T N 1.594 116.235 114.554 0.144 0.000 2.794 276 T HA 0.326 4.676 4.350 -0.000 0.000 0.280 276 T C -0.666 174.067 174.700 0.054 0.000 0.987 276 T CA -0.603 61.558 62.100 0.101 0.000 0.993 276 T CB 1.360 70.250 68.868 0.037 0.000 0.939 276 T HN 0.002 nan 8.240 nan 0.000 0.449 277 L N 5.363 126.548 121.223 -0.064 0.000 2.275 277 L HA 0.636 4.976 4.340 -0.000 0.000 0.288 277 L C -0.903 175.716 176.870 -0.418 0.000 1.046 277 L CA -0.297 54.353 54.840 -0.318 0.000 0.805 277 L CB 0.748 42.323 42.059 -0.806 0.000 1.193 277 L HN 0.420 nan 8.230 nan 0.000 0.426 278 V N 6.000 125.669 119.914 -0.407 0.000 2.417 278 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 278 V C -0.422 175.317 176.094 -0.592 0.000 1.024 278 V CA -0.671 61.353 62.300 -0.461 0.000 0.861 278 V CB 1.784 33.424 31.823 -0.304 0.000 0.985 278 V HN 0.536 nan 8.190 nan 0.000 0.436 279 V N 5.460 124.928 119.914 -0.744 0.000 2.444 279 V HA 0.473 4.593 4.120 -0.000 0.000 0.294 279 V C -0.310 175.427 176.094 -0.596 0.000 1.022 279 V CA -0.610 61.251 62.300 -0.732 0.000 0.850 279 V CB 2.035 33.281 31.823 -0.960 0.000 0.992 279 V HN 0.612 nan 8.190 nan 0.000 0.426 280 V N 5.231 124.903 119.914 -0.405 0.000 2.347 280 V HA 0.443 4.563 4.120 -0.000 0.000 0.280 280 V C -0.522 175.467 176.094 -0.175 0.000 1.021 280 V CA -0.505 61.596 62.300 -0.332 0.000 0.847 280 V CB 1.230 32.923 31.823 -0.217 0.000 0.990 280 V HN 0.633 nan 8.190 nan 0.000 0.444 281 F N 4.339 124.042 119.950 -0.411 0.000 2.405 281 F HA 0.323 4.850 4.527 -0.000 0.000 0.358 281 F C 0.475 175.991 175.800 -0.473 0.000 1.151 281 F CA -0.945 56.533 58.000 -0.870 0.000 1.161 281 F CB 0.533 38.702 39.000 -1.385 0.000 1.245 281 F HN 0.172 nan 8.300 nan 0.000 0.545 282 V N 2.875 122.812 119.914 0.037 0.000 2.508 282 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 282 V C 0.767 177.007 176.094 0.245 0.000 1.041 282 V CA -0.426 61.951 62.300 0.128 0.000 1.016 282 V CB 1.127 33.028 31.823 0.130 0.000 0.984 282 V HN 0.781 nan 8.190 nan 0.000 0.478 283 S N 3.598 119.410 115.700 0.187 0.000 2.568 283 S HA 0.036 4.506 4.470 -0.000 0.000 0.282 283 S C 1.405 176.144 174.600 0.231 0.000 1.338 283 S CA 0.078 58.416 58.200 0.230 0.000 1.045 283 S CB 0.795 64.120 63.200 0.208 0.000 0.873 283 S HN 1.083 nan 8.310 nan 0.000 0.516 284 S N 2.518 118.360 115.700 0.235 0.000 2.548 284 S HA 0.076 4.546 4.470 -0.000 0.000 0.215 284 S C 0.417 175.214 174.600 0.329 0.000 0.976 284 S CA -0.066 58.265 58.200 0.219 0.000 0.908 284 S CB -0.417 62.823 63.200 0.067 0.000 0.781 284 S HN 0.875 nan 8.310 nan 0.000 0.519 285 H N 3.733 122.948 119.070 0.243 0.000 2.690 285 H HA 0.286 4.842 4.556 -0.000 0.000 0.314 285 H C -1.479 173.980 175.328 0.218 0.000 1.069 285 H CA -1.577 54.625 56.048 0.257 0.000 1.436 285 H CB 1.170 31.082 29.762 0.250 0.000 1.462 285 H HN -0.013 nan 8.280 nan 0.000 0.511 286 P HA -0.239 nan 4.420 nan 0.000 0.218 286 P C 0.966 178.443 177.300 0.295 0.000 1.148 286 P CA 1.282 64.478 63.100 0.161 0.000 0.822 286 P CB 0.066 31.793 31.700 0.045 0.000 0.784 287 Y N 1.342 121.889 120.300 0.412 0.000 2.130 287 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 287 Y C 2.402 178.499 175.900 0.329 0.000 1.124 287 Y CA 2.261 60.563 58.100 0.337 0.000 1.118 287 Y CB -1.121 37.547 38.460 0.347 0.000 0.994 287 Y HN -0.152 nan 8.280 nan 0.000 0.497 288 T N 2.167 116.923 114.554 0.336 0.000 2.720 288 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 288 T C 1.820 176.624 174.700 0.174 0.000 1.037 288 T CA 2.026 64.244 62.100 0.195 0.000 1.144 288 T CB -0.435 68.545 68.868 0.187 0.000 0.864 288 T HN 0.531 nan 8.240 nan 0.000 0.444 289 R N 1.536 122.136 120.500 0.168 0.000 2.193 289 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 289 R C 2.079 178.394 176.300 0.025 0.000 1.110 289 R CA 1.201 57.367 56.100 0.111 0.000 0.988 289 R CB -0.483 29.891 30.300 0.124 0.000 0.871 289 R HN 0.448 nan 8.270 nan 0.000 0.458 290 Q N 0.286 120.048 119.800 -0.063 0.000 2.124 290 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 290 Q C 1.456 177.293 176.000 -0.271 0.000 0.977 290 Q CA 1.862 57.537 55.803 -0.214 0.000 0.850 290 Q CB -0.289 28.220 28.738 -0.382 0.000 0.901 290 Q HN 0.468 nan 8.270 nan 0.000 0.429 291 Y N 1.168 121.392 120.300 -0.127 0.000 2.200 291 Y HA -0.196 4.353 4.550 -0.000 0.000 0.290 291 Y C 2.001 177.868 175.900 -0.054 0.000 1.137 291 Y CA 1.129 59.173 58.100 -0.093 0.000 1.163 291 Y CB -0.121 38.276 38.460 -0.106 0.000 0.988 291 Y HN 0.115 nan 8.280 nan 0.000 0.518 292 D N 0.081 120.542 120.400 0.101 0.000 2.097 292 D HA -0.161 4.478 4.640 -0.000 0.000 0.195 292 D C 2.218 178.519 176.300 0.002 0.000 0.989 292 D CA 1.291 55.316 54.000 0.042 0.000 0.827 292 D CB -0.527 40.298 40.800 0.041 0.000 0.966 292 D HN 0.297 nan 8.370 nan 0.000 0.456 293 L N 0.736 121.950 121.223 -0.014 0.000 2.093 293 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 293 L C 1.981 178.824 176.870 -0.044 0.000 1.085 293 L CA 0.901 55.720 54.840 -0.034 0.000 0.755 293 L CB -0.307 41.726 42.059 -0.043 0.000 0.904 293 L HN -0.101 nan 8.230 nan 0.000 0.435 294 D N 0.236 120.603 120.400 -0.055 0.000 2.123 294 D HA -0.203 4.436 4.640 -0.000 0.000 0.196 294 D C 2.104 178.391 176.300 -0.022 0.000 0.992 294 D CA 1.203 55.172 54.000 -0.052 0.000 0.833 294 D CB -0.139 40.616 40.800 -0.075 0.000 0.954 294 D HN 0.171 nan 8.370 nan 0.000 0.455 295 L N 0.174 121.397 121.223 0.001 0.000 2.056 295 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 295 L C 2.127 178.991 176.870 -0.010 0.000 1.078 295 L CA 1.035 55.883 54.840 0.013 0.000 0.749 295 L CB -0.367 41.713 42.059 0.036 0.000 0.901 295 L HN -0.015 nan 8.230 nan 0.000 0.433 296 L N 0.088 121.294 121.223 -0.029 0.000 2.013 296 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 296 L C 2.564 179.411 176.870 -0.039 0.000 1.073 296 L CA 2.209 57.022 54.840 -0.045 0.000 0.753 296 L CB -1.131 40.898 42.059 -0.051 0.000 0.890 296 L HN 0.325 nan 8.230 nan 0.000 0.432 297 A N -1.046 121.752 122.820 -0.037 0.000 1.902 297 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 297 A C 2.321 179.887 177.584 -0.030 0.000 1.181 297 A CA 1.827 53.842 52.037 -0.036 0.000 0.623 297 A CB -0.763 18.213 19.000 -0.039 0.000 0.818 297 A HN 0.626 nan 8.150 nan 0.000 0.443 298 E N -0.094 120.091 120.200 -0.025 0.000 2.058 298 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 298 E C 1.951 178.539 176.600 -0.020 0.000 0.997 298 E CA 1.276 57.663 56.400 -0.023 0.000 0.801 298 E CB -0.242 29.448 29.700 -0.018 0.000 0.746 298 E HN 0.627 nan 8.360 nan 0.000 0.450 299 L N 0.277 121.492 121.223 -0.013 0.000 2.042 299 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 299 L C 2.824 179.681 176.870 -0.023 0.000 1.076 299 L CA 1.302 56.135 54.840 -0.011 0.000 0.749 299 L CB -0.439 41.613 42.059 -0.011 0.000 0.893 299 L HN 0.148 nan 8.230 nan 0.000 0.432 300 R N -0.417 120.067 120.500 -0.028 0.000 2.075 300 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 300 R C 2.386 178.673 176.300 -0.023 0.000 1.126 300 R CA 1.076 57.160 56.100 -0.026 0.000 0.963 300 R CB -0.328 29.955 30.300 -0.028 0.000 0.858 300 R HN 0.315 nan 8.270 nan 0.000 0.435 301 R N 1.012 121.497 120.500 -0.024 0.000 2.081 301 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 301 R C 1.376 177.662 176.300 -0.024 0.000 1.131 301 R CA 1.849 57.935 56.100 -0.023 0.000 0.960 301 R CB -0.065 30.219 30.300 -0.026 0.000 0.856 301 R HN 0.112 nan 8.270 nan 0.000 0.436 302 D N 0.430 120.815 120.400 -0.026 0.000 2.149 302 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 302 D C 0.613 176.899 176.300 -0.024 0.000 0.990 302 D CA 1.147 55.130 54.000 -0.029 0.000 0.839 302 D CB -0.443 40.337 40.800 -0.032 0.000 0.948 302 D HN 0.229 nan 8.370 nan 0.000 0.460 303 N N -0.375 118.314 118.700 -0.020 0.000 2.735 303 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 303 N C 0.524 176.027 175.510 -0.013 0.000 1.083 303 N CA 0.378 53.419 53.050 -0.015 0.000 0.703 303 N CB -0.599 37.880 38.487 -0.013 0.000 1.005 303 N HN 0.170 nan 8.380 nan 0.000 0.550 304 Q N -1.209 118.582 119.800 -0.015 0.000 2.349 304 Q HA 0.332 4.672 4.340 -0.000 0.000 0.209 304 Q C 1.099 177.097 176.000 -0.002 0.000 0.920 304 Q CA 0.965 56.761 55.803 -0.012 0.000 0.901 304 Q CB 0.012 28.736 28.738 -0.024 0.000 1.021 304 Q HN 0.555 nan 8.270 nan 0.000 0.519 308 V N 4.149 123.995 119.914 -0.113 0.000 2.482 308 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 308 V C -0.028 175.961 176.094 -0.176 0.000 1.026 308 V CA -0.628 61.571 62.300 -0.170 0.000 0.856 308 V CB 2.061 33.815 31.823 -0.115 0.000 1.001 308 V HN 0.532 nan 8.190 nan 0.000 0.424 309 I N 3.973 124.376 120.570 -0.279 0.000 2.406 309 I HA 0.741 4.911 4.170 -0.000 0.000 0.290 309 I C 0.311 176.301 176.117 -0.212 0.000 0.999 309 I CA -0.635 60.510 61.300 -0.257 0.000 1.124 309 I CB 1.998 39.722 38.000 -0.459 0.000 1.289 309 I HN 0.661 nan 8.210 nan 0.000 0.441 310 A N 7.834 130.606 122.820 -0.080 0.000 2.290 310 A HA 0.798 5.117 4.320 -0.000 0.000 0.310 310 A C -0.510 177.097 177.584 0.039 0.000 1.202 310 A CA -0.426 51.595 52.037 -0.027 0.000 0.837 310 A CB 0.479 19.480 19.000 0.002 0.000 1.139 310 A HN 0.691 nan 8.150 nan 0.000 0.509 311 I N 1.997 122.621 120.570 0.091 0.000 2.362 311 I HA 0.617 4.787 4.170 -0.000 0.000 0.289 311 I C 0.330 176.620 176.117 0.288 0.000 0.994 311 I CA -0.085 61.317 61.300 0.169 0.000 1.158 311 I CB 1.699 39.849 38.000 0.250 0.000 1.315 311 I HN 0.727 nan 8.210 nan 0.000 0.451 312 A N 4.032 126.964 122.820 0.188 0.000 2.572 312 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 312 A C 0.288 177.911 177.584 0.066 0.000 1.072 312 A CA -0.162 51.971 52.037 0.159 0.000 0.691 312 A CB 1.521 20.586 19.000 0.108 0.000 1.291 312 A HN 0.770 nan 8.150 nan 0.000 0.404 313 A N 0.135 122.969 122.820 0.022 0.000 1.929 313 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 313 A C 0.820 178.398 177.584 -0.009 0.000 1.176 313 A CA 1.699 53.707 52.037 -0.048 0.000 0.628 313 A CB -0.151 18.789 19.000 -0.099 0.000 0.816 313 A HN 0.799 nan 8.150 nan 0.000 0.444 314 E N 0.214 120.426 120.200 0.021 0.000 2.176 314 E HA 0.459 4.809 4.350 -0.000 0.000 0.267 314 E C -0.802 175.803 176.600 0.009 0.000 0.893 314 E CA -0.417 55.994 56.400 0.018 0.000 0.761 314 E CB 1.207 30.925 29.700 0.031 0.000 1.133 314 E HN 0.185 nan 8.360 nan 0.000 0.409 315 S N 2.227 117.925 115.700 -0.002 0.000 2.593 315 S HA 0.439 4.909 4.470 -0.000 0.000 0.269 315 S C -0.589 173.982 174.600 -0.048 0.000 1.334 315 S CA 0.104 58.279 58.200 -0.042 0.000 1.015 315 S CB 0.603 63.781 63.200 -0.037 0.000 0.912 315 S HN 0.627 nan 8.310 nan 0.000 0.541 316 S N 1.975 117.627 115.700 -0.081 0.000 2.636 316 S HA 0.368 4.838 4.470 -0.000 0.000 0.268 316 S C -0.067 174.479 174.600 -0.089 0.000 1.159 316 S CA -0.787 57.375 58.200 -0.064 0.000 0.815 316 S CB 0.433 63.605 63.200 -0.045 0.000 1.130 316 S HN 0.488 nan 8.310 nan 0.000 0.471 317 D N 0.647 121.007 120.400 -0.067 0.000 2.116 317 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 317 D C 1.764 178.016 176.300 -0.081 0.000 0.998 317 D CA 1.727 55.687 54.000 -0.067 0.000 0.836 317 D CB -0.400 40.372 40.800 -0.047 0.000 0.951 317 D HN 0.500 nan 8.370 nan 0.000 0.449 318 I N 0.315 120.841 120.570 -0.073 0.000 2.226 318 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 318 I C 2.047 178.104 176.117 -0.100 0.000 1.100 318 I CA 1.099 62.355 61.300 -0.073 0.000 1.374 318 I CB -0.214 37.751 38.000 -0.058 0.000 1.057 318 I HN -0.161 nan 8.210 nan 0.000 0.413 319 V N 1.304 121.141 119.914 -0.128 0.000 2.427 319 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 319 V C 2.718 178.563 176.094 -0.415 0.000 1.051 319 V CA 1.735 63.919 62.300 -0.193 0.000 1.048 319 V CB -1.460 30.268 31.823 -0.158 0.000 0.666 319 V HN 0.588 nan 8.190 nan 0.000 0.456 320 A N -0.221 122.355 122.820 -0.406 0.000 2.066 320 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 320 A C 2.355 179.830 177.584 -0.181 0.000 1.157 320 A CA 1.400 53.163 52.037 -0.457 0.000 0.670 320 A CB -0.499 18.363 19.000 -0.230 0.000 0.804 320 A HN 0.531 nan 8.150 nan 0.000 0.453 321 A N -0.643 122.107 122.820 -0.116 0.000 2.019 321 A HA 0.357 4.676 4.320 -0.000 0.000 0.219 321 A C 1.409 178.989 177.584 -0.007 0.000 1.164 321 A CA 1.651 53.659 52.037 -0.047 0.000 0.644 321 A CB -0.571 18.402 19.000 -0.046 0.000 0.805 321 A HN 0.890 nan 8.150 nan 0.000 0.449 322 G N -2.318 106.489 108.800 0.012 0.000 3.086 322 G HA2 0.527 4.487 3.960 -0.000 0.000 0.282 322 G HA3 0.527 4.487 3.960 -0.000 0.000 0.282 322 G C -3.265 171.723 174.900 0.147 0.000 1.343 322 G CA -1.436 43.696 45.100 0.052 0.000 0.895 322 G HN -0.059 nan 8.290 nan 0.000 0.557 323 P HA 0.159 nan 4.420 nan 0.000 0.262 323 P C -0.703 176.665 177.300 0.112 0.000 1.182 323 P CA 0.682 63.824 63.100 0.069 0.000 0.761 323 P CB 0.226 31.925 31.700 -0.002 0.000 0.795 324 H N 1.464 120.513 119.070 -0.036 0.000 3.014 324 H HA 0.540 5.096 4.556 -0.000 0.000 0.337 324 H C -1.611 173.700 175.328 -0.028 0.000 1.320 324 H CA -1.022 55.001 56.048 -0.041 0.000 1.128 324 H CB 0.632 30.376 29.762 -0.030 0.000 1.862 324 H HN 0.174 nan 8.280 nan 0.000 0.536 325 I N 2.440 122.987 120.570 -0.038 0.000 2.447 325 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 325 I C -0.366 175.767 176.117 0.026 0.000 1.023 325 I CA -0.914 60.327 61.300 -0.099 0.000 1.083 325 I CB 1.859 39.720 38.000 -0.231 0.000 1.245 325 I HN 0.326 nan 8.210 nan 0.000 0.434 326 I N 6.731 127.340 120.570 0.064 0.000 2.342 326 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 326 I C 0.391 176.532 176.117 0.039 0.000 1.010 326 I CA -0.410 60.939 61.300 0.082 0.000 1.308 326 I CB 0.911 38.973 38.000 0.104 0.000 1.400 326 I HN 0.408 nan 8.210 nan 0.000 0.488 327 L N 7.808 129.036 121.223 0.009 0.000 2.483 327 L HA 0.160 4.500 4.340 -0.000 0.000 0.275 327 L C -1.860 174.989 176.870 -0.036 0.000 1.220 327 L CA -1.418 53.417 54.840 -0.009 0.000 0.833 327 L CB -0.349 41.637 42.059 -0.122 0.000 1.102 327 L HN 0.350 nan 8.230 nan 0.000 0.490 328 P HA 0.058 nan 4.420 nan 0.000 0.267 328 P C -2.459 174.787 177.300 -0.091 0.000 1.200 328 P CA -0.721 62.355 63.100 -0.040 0.000 0.772 328 P CB -0.180 31.503 31.700 -0.029 0.000 0.855 329 P HA 0.113 nan 4.420 nan 0.000 0.268 329 P C -0.359 176.887 177.300 -0.089 0.000 1.204 329 P CA 0.438 63.497 63.100 -0.069 0.000 0.768 329 P CB 0.446 32.128 31.700 -0.029 0.000 0.842 330 S N 1.452 117.079 115.700 -0.120 0.000 2.727 330 S HA 0.602 5.072 4.470 -0.000 0.000 0.278 330 S C -0.478 174.107 174.600 -0.025 0.000 1.186 330 S CA -1.223 56.926 58.200 -0.085 0.000 0.836 330 S CB 1.036 64.116 63.200 -0.199 0.000 1.186 330 S HN 0.503 nan 8.310 nan 0.000 0.499 331 R N 0.117 120.669 120.500 0.087 0.000 2.863 331 R HA 0.315 4.655 4.340 -0.000 0.000 0.273 331 R C 0.035 176.450 176.300 0.192 0.000 1.057 331 R CA -0.309 55.880 56.100 0.148 0.000 1.191 331 R CB -0.380 30.032 30.300 0.187 0.000 1.104 331 R HN 0.829 nan 8.270 nan 0.000 0.519 332 H N 0.175 119.320 119.070 0.125 0.000 3.034 332 H HA 0.060 4.616 4.556 -0.000 0.000 0.324 332 H C -1.088 174.442 175.328 0.337 0.000 1.015 332 H CA 0.359 56.493 56.048 0.143 0.000 1.429 332 H CB 0.174 29.991 29.762 0.091 0.000 1.429 332 H HN 0.319 nan 8.280 nan 0.000 0.585 333 F N 5.416 125.013 119.950 -0.588 0.000 2.450 333 F HA 0.236 4.763 4.527 -0.000 0.000 0.332 333 F C 0.470 175.916 175.800 -0.591 0.000 1.093 333 F CA -1.533 56.199 58.000 -0.447 0.000 1.003 333 F CB 0.656 39.470 39.000 -0.311 0.000 1.151 333 F HN 0.531 nan 8.300 nan 0.000 0.474 334 I N -0.661 119.821 120.570 -0.148 0.000 3.079 334 I HA 0.310 4.480 4.170 -0.000 0.000 0.295 334 I C 0.789 176.863 176.117 -0.072 0.000 1.094 334 I CA -0.514 60.747 61.300 -0.064 0.000 1.295 334 I CB 0.648 38.626 38.000 -0.036 0.000 1.443 334 I HN 0.375 nan 8.210 nan 0.000 0.607 335 D N 1.659 122.053 120.400 -0.011 0.000 2.178 335 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 335 D C 2.207 178.471 176.300 -0.061 0.000 0.980 335 D CA 1.720 55.739 54.000 0.032 0.000 0.842 335 D CB -0.111 40.754 40.800 0.108 0.000 0.948 335 D HN 0.634 nan 8.370 nan 0.000 0.472 336 V N -0.901 118.863 119.914 -0.250 0.000 2.490 336 V HA -0.173 3.946 4.120 -0.000 0.000 0.250 336 V C 1.876 177.914 176.094 -0.093 0.000 1.061 336 V CA 1.428 63.559 62.300 -0.281 0.000 1.064 336 V CB -0.674 30.799 31.823 -0.584 0.000 0.670 336 V HN 0.050 nan 8.190 nan 0.000 0.461 337 E N 0.185 120.309 120.200 -0.126 0.000 2.046 337 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 337 E C 2.425 179.098 176.600 0.122 0.000 0.982 337 E CA 1.327 57.688 56.400 -0.065 0.000 0.800 337 E CB -0.256 29.157 29.700 -0.478 0.000 0.756 337 E HN 0.676 nan 8.360 nan 0.000 0.449 338 Q N 0.285 120.137 119.800 0.087 0.000 2.197 338 Q HA -0.199 4.141 4.340 -0.000 0.000 0.207 338 Q C 2.271 178.162 176.000 -0.181 0.000 0.984 338 Q CA 1.134 56.890 55.803 -0.078 0.000 0.869 338 Q CB -0.225 28.450 28.738 -0.106 0.000 0.906 338 Q HN 0.236 nan 8.270 nan 0.000 0.426 339 A N 0.620 123.429 122.820 -0.018 0.000 1.917 339 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 339 A C 1.750 179.199 177.584 -0.224 0.000 1.182 339 A CA 1.475 53.459 52.037 -0.089 0.000 0.633 339 A CB -0.888 17.951 19.000 -0.268 0.000 0.819 339 A HN 0.332 nan 8.150 nan 0.000 0.448 340 F N -0.157 119.699 119.950 -0.157 0.000 2.134 340 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 340 F C 2.760 178.525 175.800 -0.059 0.000 1.097 340 F CA 1.317 59.227 58.000 -0.151 0.000 1.264 340 F CB -1.016 37.772 39.000 -0.354 0.000 1.001 340 F HN 0.264 nan 8.300 nan 0.000 0.479 341 C N -0.215 119.100 119.300 0.026 0.000 2.413 341 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 341 C C 2.661 177.607 174.990 -0.074 0.000 1.236 341 C CA 0.443 59.406 59.018 -0.092 0.000 1.735 341 C CB -1.448 26.123 27.740 -0.282 0.000 2.031 341 C HN 0.344 nan 8.230 nan 0.000 0.474 342 F N 1.184 121.061 119.950 -0.121 0.000 2.134 342 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 342 F C 1.589 177.245 175.800 -0.240 0.000 1.097 342 F CA 0.607 58.373 58.000 -0.390 0.000 1.264 342 F CB -1.317 36.936 39.000 -1.245 0.000 1.001 342 F HN 0.134 nan 8.300 nan 0.000 0.479 346 A N 0.675 123.672 122.820 0.295 0.000 1.930 346 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 346 A C 1.796 179.493 177.584 0.189 0.000 1.175 346 A CA 2.129 54.348 52.037 0.303 0.000 0.627 346 A CB -0.506 18.569 19.000 0.126 0.000 0.815 346 A HN 0.596 nan 8.150 nan 0.000 0.443 347 Q N -0.558 119.285 119.800 0.073 0.000 2.079 347 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 347 Q C 2.362 178.344 176.000 -0.030 0.000 0.974 347 Q CA 2.090 57.908 55.803 0.026 0.000 0.840 347 Q CB -0.428 28.310 28.738 0.000 0.000 0.898 347 Q HN 0.884 nan 8.270 nan 0.000 0.430 348 T N -1.132 113.339 114.554 -0.138 0.000 2.857 348 T HA -0.146 4.203 4.350 -0.000 0.000 0.266 348 T C 1.604 176.210 174.700 -0.158 0.000 1.048 348 T CA 0.803 62.704 62.100 -0.331 0.000 1.139 348 T CB -0.499 67.929 68.868 -0.734 0.000 0.874 348 T HN 0.233 nan 8.240 nan 0.000 0.455 349 F N 3.090 122.915 119.950 -0.209 0.000 2.095 349 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 349 F C 2.639 178.463 175.800 0.040 0.000 1.104 349 F CA 0.955 58.871 58.000 -0.140 0.000 1.232 349 F CB -1.040 37.845 39.000 -0.190 0.000 0.987 349 F HN 0.267 nan 8.300 nan 0.000 0.475 350 A N 0.801 123.594 122.820 -0.045 0.000 1.877 350 A HA -0.058 4.261 4.320 -0.000 0.000 0.216 350 A C 1.375 178.921 177.584 -0.063 0.000 1.186 350 A CA 1.119 53.109 52.037 -0.078 0.000 0.620 350 A CB -1.294 17.754 19.000 0.081 0.000 0.822 350 A HN 0.424 nan 8.150 nan 0.000 0.443 354 S N 1.110 116.836 115.700 0.044 0.000 2.353 354 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 354 S C 1.973 176.604 174.600 0.051 0.000 1.035 354 S CA 1.397 59.629 58.200 0.053 0.000 1.025 354 S CB -0.208 63.026 63.200 0.057 0.000 0.902 354 S HN 0.301 nan 8.310 nan 0.000 0.440 355 L N 0.328 121.589 121.223 0.062 0.000 2.046 355 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 355 L C 1.773 178.648 176.870 0.008 0.000 1.077 355 L CA 1.183 56.048 54.840 0.043 0.000 0.747 355 L CB -0.753 41.346 42.059 0.067 0.000 0.896 355 L HN 0.444 nan 8.230 nan 0.000 0.432 359 N N 1.558 120.250 118.700 -0.012 0.000 2.445 359 N HA 0.456 5.196 4.740 -0.000 0.000 0.264 359 N C 0.275 175.789 175.510 0.006 0.000 1.227 359 N CA 0.466 53.516 53.050 -0.000 0.000 0.963 359 N CB 1.214 39.709 38.487 0.014 0.000 1.188 359 N HN 0.131 nan 8.380 nan 0.000 0.491 360 T N -0.239 114.320 114.554 0.008 0.000 2.910 360 T HA 0.335 4.685 4.350 -0.000 0.000 0.323 360 T C -1.868 172.857 174.700 0.041 0.000 1.091 360 T CA -1.528 60.583 62.100 0.020 0.000 0.960 360 T CB 1.368 70.243 68.868 0.012 0.000 1.024 360 T HN 0.353 nan 8.240 nan 0.000 0.509 361 P HA -0.045 nan 4.420 nan 0.000 0.222 361 P C 0.720 178.106 177.300 0.142 0.000 1.147 361 P CA 0.802 63.961 63.100 0.098 0.000 0.790 361 P CB 0.277 32.035 31.700 0.098 0.000 0.780 362 D N -0.060 120.426 120.400 0.142 0.000 2.219 362 D HA -0.041 4.598 4.640 -0.000 0.000 0.205 362 D C 0.796 177.201 176.300 0.176 0.000 0.970 362 D CA 1.375 55.495 54.000 0.200 0.000 0.851 362 D CB -0.279 40.672 40.800 0.251 0.000 0.943 362 D HN 0.298 nan 8.370 nan 0.000 0.488 363 T N -1.106 113.498 114.554 0.083 0.000 3.296 363 T HA 0.405 4.755 4.350 -0.000 0.000 0.333 363 T C -2.938 171.702 174.700 -0.099 0.000 1.280 363 T CA -1.533 60.549 62.100 -0.030 0.000 1.558 363 T CB 2.397 71.257 68.868 -0.014 0.000 0.929 363 T HN -0.184 nan 8.240 nan 0.000 0.596 377 V N 0.590 120.521 119.914 0.028 0.000 2.715 377 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 377 V C 0.015 176.105 176.094 -0.006 0.000 1.054 377 V CA -0.190 62.125 62.300 0.025 0.000 1.077 377 V CB 0.566 32.405 31.823 0.028 0.000 0.972 377 V HN 0.465 nan 8.190 nan 0.000 0.484 378 I N 7.047 127.599 120.570 -0.029 0.000 2.377 378 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 378 I C -0.359 175.610 176.117 -0.246 0.000 0.987 378 I CA -0.599 60.613 61.300 -0.148 0.000 1.185 378 I CB 1.619 39.505 38.000 -0.190 0.000 1.341 378 I HN 0.355 nan 8.210 nan 0.000 0.455 379 I N 5.909 126.348 120.570 -0.218 0.000 2.371 379 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 379 I C -0.008 175.955 176.117 -0.257 0.000 1.028 379 I CA -0.348 60.868 61.300 -0.140 0.000 1.345 379 I CB 0.208 38.184 38.000 -0.040 0.000 1.407 379 I HN 0.517 nan 8.210 nan 0.000 0.501 380 H N 6.135 125.252 119.070 0.078 0.000 2.457 380 H HA 0.438 4.994 4.556 -0.000 0.000 0.335 380 H C -1.887 173.513 175.328 0.119 0.000 1.115 380 H CA -1.375 54.722 56.048 0.083 0.000 1.219 380 H CB 0.858 30.668 29.762 0.080 0.000 1.471 380 H HN 0.420 nan 8.280 nan 0.000 0.491 381 P HA -0.105 nan 4.420 nan 0.000 0.279 381 P C 0.447 177.902 177.300 0.258 0.000 1.239 381 P CA -0.516 62.706 63.100 0.203 0.000 0.789 381 P CB 1.353 33.131 31.700 0.130 0.000 0.933 382 W N 3.146 124.513 121.300 0.112 0.000 2.388 382 W HA -0.074 4.586 4.660 -0.000 0.000 0.294 382 W C -0.046 176.516 176.519 0.072 0.000 1.212 382 W CA 0.676 58.094 57.345 0.121 0.000 1.271 382 W CB 0.370 29.943 29.460 0.188 0.000 1.126 382 W HN 0.408 nan 8.180 nan 0.000 0.535 383 Q N 1.310 121.186 119.800 0.128 0.000 2.406 383 Q HA 0.333 4.673 4.340 -0.000 0.000 0.242 383 Q C 0.422 176.416 176.000 -0.009 0.000 1.036 383 Q CA -0.422 55.375 55.803 -0.009 0.000 0.904 383 Q CB 1.323 30.093 28.738 0.053 0.000 1.244 383 Q HN -0.012 nan 8.270 nan 0.000 0.478 384 A N 0.000 122.781 122.820 -0.065 0.000 2.254 384 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 384 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 384 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486