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 3b8x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MINYPLASST WDDLEYKAIQ SVLDSKMFTM GEYVKQYETQ FAKTFGSKYA DATA SEQUENCE VMVSSGSTAN LLMIAALFFT KKPRLKKGDE IIVPAVSWST TYYPLQQYGL DATA SEQUENCE RVKFVDIDIN TLNIDIESLK EAVTDSTKAI LTVNLLGNPN NFDEINKIIG DATA SEQUENCE GRDIILLEDN CESMGATFNN KCAGTFGLMG TFSSFYSNHI ATMEGGCIVT DATA SEQUENCE DDEEIYHILL CIRAHGWTRN LPKKNKVTGV KSDDQFEESF KFVLPGYNVR DATA SEQUENCE PLEMSGAIGI EQLKKLPRFI SVRRKNAEYF LDKFKDHPYL DVQQETGESS DATA SEQUENCE WFGFSFIIKK DSGVIRKQLV ENLNSAGIEC RPIVTGNFLK NTDVLKYFDY DATA SEQUENCE TVHNNVDNAE YLDKNGLFVG NHQIELFDEI DYLREVLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.157 176.300 -0.239 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 I N 0.709 121.171 120.570 -0.180 0.000 2.787 2 I HA 0.526 4.695 4.170 -0.001 0.000 0.294 2 I C -1.897 174.281 176.117 0.101 0.000 1.365 2 I CA -0.447 60.720 61.300 -0.222 0.000 1.029 2 I CB 2.347 39.993 38.000 -0.590 0.000 1.313 2 I HN 0.888 nan 8.210 nan 0.000 0.431 3 N N 5.630 124.364 118.700 0.058 0.000 2.406 3 N HA 0.135 4.875 4.740 -0.001 0.000 0.265 3 N C -1.573 174.059 175.510 0.203 0.000 1.203 3 N CA 0.301 53.423 53.050 0.119 0.000 0.945 3 N CB 0.185 38.708 38.487 0.060 0.000 1.165 3 N HN 0.532 nan 8.380 nan 0.000 0.485 4 Y N 6.901 127.262 120.300 0.102 0.000 2.592 4 Y HA 0.443 4.993 4.550 -0.001 0.000 0.354 4 Y C -2.831 173.145 175.900 0.127 0.000 1.063 4 Y CA -2.821 55.342 58.100 0.105 0.000 1.205 4 Y CB 0.527 39.098 38.460 0.186 0.000 1.106 4 Y HN 0.463 nan 8.280 nan 0.000 0.649 5 P HA 0.116 nan 4.420 nan 0.000 0.278 5 P C 0.977 178.430 177.300 0.256 0.000 1.258 5 P CA -0.375 62.850 63.100 0.209 0.000 0.811 5 P CB 2.241 34.055 31.700 0.189 0.000 1.063 6 L N 0.454 121.717 121.223 0.066 0.000 2.079 6 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 6 L C 1.151 177.866 176.870 -0.258 0.000 1.081 6 L CA 2.337 57.156 54.840 -0.036 0.000 0.752 6 L CB -0.770 41.247 42.059 -0.069 0.000 0.896 6 L HN 0.577 nan 8.230 nan 0.000 0.433 7 A N -2.705 119.985 122.820 -0.216 0.000 2.566 7 A HA 0.758 5.077 4.320 -0.001 0.000 0.292 7 A C -0.654 176.830 177.584 -0.168 0.000 1.112 7 A CA 0.062 51.796 52.037 -0.506 0.000 0.707 7 A CB 1.366 20.154 19.000 -0.354 0.000 1.302 7 A HN 0.097 nan 8.150 nan 0.000 0.409 8 S N -0.544 114.999 115.700 -0.261 0.000 2.697 8 S HA 0.762 5.232 4.470 -0.001 0.000 0.289 8 S C -0.080 174.341 174.600 -0.299 0.000 1.149 8 S CA -0.171 57.995 58.200 -0.057 0.000 0.850 8 S CB 1.176 64.457 63.200 0.135 0.000 1.151 8 S HN 1.617 nan 8.310 nan 0.000 0.491 9 S N 0.369 115.979 115.700 -0.151 0.000 2.562 9 S HA 0.357 4.827 4.470 -0.001 0.000 0.281 9 S C 1.056 175.530 174.600 -0.209 0.000 1.333 9 S CA 0.223 58.281 58.200 -0.237 0.000 1.052 9 S CB 0.031 63.199 63.200 -0.053 0.000 0.884 9 S HN 1.021 nan 8.310 nan 0.000 0.506 10 T N 1.817 116.237 114.554 -0.224 0.000 3.092 10 T HA 0.295 4.644 4.350 -0.001 0.000 0.258 10 T C -0.177 174.780 174.700 0.429 0.000 1.031 10 T CA -0.570 61.520 62.100 -0.017 0.000 0.925 10 T CB -0.131 68.687 68.868 -0.083 0.000 1.036 10 T HN 0.471 nan 8.240 nan 0.000 0.544 11 W N 3.442 124.795 121.300 0.088 0.000 2.516 11 W HA 0.653 5.312 4.660 -0.001 0.000 0.343 11 W C -0.081 176.549 176.519 0.185 0.000 1.094 11 W CA -1.537 55.887 57.345 0.132 0.000 1.250 11 W CB 1.050 30.564 29.460 0.091 0.000 1.308 11 W HN 0.267 nan 8.180 nan 0.000 0.588 12 D N -1.289 119.357 120.400 0.410 0.000 2.801 12 D HA 0.101 4.740 4.640 -0.001 0.000 0.277 12 D C 0.917 177.413 176.300 0.327 0.000 1.125 12 D CA -0.345 53.841 54.000 0.309 0.000 1.102 12 D CB -0.008 40.908 40.800 0.193 0.000 1.400 12 D HN 0.386 nan 8.370 nan 0.000 0.601 13 D N -0.060 120.462 120.400 0.203 0.000 2.190 13 D HA -0.200 4.439 4.640 -0.001 0.000 0.200 13 D C 1.940 178.330 176.300 0.150 0.000 0.992 13 D CA 0.980 55.084 54.000 0.172 0.000 0.854 13 D CB -0.181 40.667 40.800 0.080 0.000 0.936 13 D HN 0.342 nan 8.370 nan 0.000 0.462 14 L N 0.237 121.509 121.223 0.082 0.000 2.083 14 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 14 L C 2.551 179.365 176.870 -0.093 0.000 1.083 14 L CA 1.397 56.238 54.840 0.002 0.000 0.752 14 L CB -0.420 41.633 42.059 -0.011 0.000 0.899 14 L HN -0.061 nan 8.230 nan 0.000 0.433 15 E N -0.706 119.392 120.200 -0.170 0.000 2.106 15 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 15 E C 1.984 178.262 176.600 -0.537 0.000 0.984 15 E CA 1.166 57.240 56.400 -0.543 0.000 0.806 15 E CB -0.239 28.786 29.700 -1.124 0.000 0.750 15 E HN 0.410 nan 8.360 nan 0.000 0.458 16 Y N 0.661 120.839 120.300 -0.204 0.000 2.293 16 Y HA -0.115 4.435 4.550 -0.001 0.000 0.291 16 Y C 2.007 177.848 175.900 -0.097 0.000 1.137 16 Y CA 1.129 59.167 58.100 -0.104 0.000 1.202 16 Y CB 0.035 38.501 38.460 0.009 0.000 0.990 16 Y HN -0.086 nan 8.280 nan 0.000 0.537 17 K N -0.231 120.199 120.400 0.049 0.000 2.097 17 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 17 K C 2.335 178.887 176.600 -0.079 0.000 1.050 17 K CA 0.987 57.276 56.287 0.003 0.000 0.938 17 K CB -0.277 32.227 32.500 0.007 0.000 0.718 17 K HN 0.268 nan 8.250 nan 0.000 0.442 18 A N 1.222 123.941 122.820 -0.168 0.000 1.877 18 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 18 A C 2.104 179.511 177.584 -0.295 0.000 1.186 18 A CA 1.371 53.244 52.037 -0.273 0.000 0.620 18 A CB -0.630 18.163 19.000 -0.344 0.000 0.822 18 A HN 0.188 nan 8.150 nan 0.000 0.443 19 I N -0.779 119.633 120.570 -0.264 0.000 2.208 19 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 19 I C 2.763 178.841 176.117 -0.066 0.000 1.097 19 I CA 1.786 62.979 61.300 -0.178 0.000 1.363 19 I CB -0.319 37.579 38.000 -0.170 0.000 1.051 19 I HN 0.372 nan 8.210 nan 0.000 0.413 20 Q N 1.202 120.983 119.800 -0.031 0.000 2.096 20 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 20 Q C 2.265 178.267 176.000 0.003 0.000 0.982 20 Q CA 2.479 58.294 55.803 0.019 0.000 0.850 20 Q CB -0.308 28.451 28.738 0.035 0.000 0.901 20 Q HN 0.543 nan 8.270 nan 0.000 0.422 21 S N -0.926 114.747 115.700 -0.045 0.000 2.382 21 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 21 S C 2.002 176.588 174.600 -0.023 0.000 1.027 21 S CA 1.291 59.476 58.200 -0.025 0.000 0.991 21 S CB -0.567 62.613 63.200 -0.032 0.000 0.823 21 S HN 0.235 nan 8.310 nan 0.000 0.469 22 V N 2.286 122.134 119.914 -0.110 0.000 2.358 22 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 22 V C 2.322 178.385 176.094 -0.052 0.000 1.047 22 V CA 1.360 63.615 62.300 -0.074 0.000 1.035 22 V CB -0.893 30.883 31.823 -0.079 0.000 0.658 22 V HN 0.391 nan 8.190 nan 0.000 0.452 23 L N -0.041 121.247 121.223 0.108 0.000 1.989 23 L HA -0.225 4.114 4.340 -0.001 0.000 0.211 23 L C 2.453 179.390 176.870 0.111 0.000 1.071 23 L CA 1.831 56.818 54.840 0.244 0.000 0.749 23 L CB -0.850 41.329 42.059 0.200 0.000 0.890 23 L HN 0.327 nan 8.230 nan 0.000 0.431 24 D N -0.393 120.041 120.400 0.058 0.000 2.149 24 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 24 D C 2.384 178.685 176.300 0.001 0.000 0.990 24 D CA 1.730 55.753 54.000 0.039 0.000 0.839 24 D CB -0.194 40.627 40.800 0.035 0.000 0.948 24 D HN 0.381 nan 8.370 nan 0.000 0.460 25 S N 0.025 115.701 115.700 -0.041 0.000 2.423 25 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 25 S C 1.086 175.584 174.600 -0.171 0.000 1.014 25 S CA 1.027 59.177 58.200 -0.082 0.000 0.965 25 S CB -0.102 63.064 63.200 -0.057 0.000 0.785 25 S HN 0.263 nan 8.310 nan 0.000 0.495 26 K N -0.828 119.379 120.400 -0.320 0.000 3.500 26 K HA -0.097 4.223 4.320 -0.001 0.000 0.313 26 K C -0.821 175.411 176.600 -0.614 0.000 1.338 26 K CA 1.153 57.202 56.287 -0.397 0.000 0.963 26 K CB -1.407 31.073 32.500 -0.033 0.000 1.267 26 K HN 0.401 nan 8.250 nan 0.000 0.448 27 M N 0.585 119.779 119.600 -0.677 0.000 2.055 27 M HA 0.274 4.753 4.480 -0.001 0.000 0.346 27 M C 0.211 176.185 176.300 -0.543 0.000 1.074 27 M CA 0.075 55.126 55.300 -0.415 0.000 1.009 27 M CB -0.169 32.325 32.600 -0.178 0.000 1.423 27 M HN -0.006 nan 8.290 nan 0.000 0.410 28 F N -0.487 119.506 119.950 0.073 0.000 2.678 28 F HA 0.124 4.651 4.527 -0.001 0.000 0.291 28 F C 1.367 177.211 175.800 0.073 0.000 1.123 28 F CA 0.095 58.135 58.000 0.066 0.000 1.395 28 F CB 0.241 39.273 39.000 0.053 0.000 1.121 28 F HN 0.293 nan 8.300 nan 0.000 0.592 29 T N 2.611 117.288 114.554 0.204 0.000 2.913 29 T HA 0.093 4.443 4.350 -0.001 0.000 0.297 29 T C 0.236 175.018 174.700 0.137 0.000 1.029 29 T CA -0.566 61.636 62.100 0.171 0.000 1.104 29 T CB 0.752 69.720 68.868 0.166 0.000 0.964 29 T HN 0.070 nan 8.240 nan 0.000 0.532 30 M N 2.879 122.560 119.600 0.134 0.000 2.273 30 M HA 0.039 4.519 4.480 -0.001 0.000 0.424 30 M C 0.654 177.023 176.300 0.115 0.000 1.461 30 M CA 0.923 56.297 55.300 0.122 0.000 0.819 30 M CB -0.644 32.030 32.600 0.123 0.000 2.023 30 M HN 0.925 nan 8.290 nan 0.000 0.510 31 G N 3.431 112.292 108.800 0.102 0.000 3.255 31 G HA2 0.165 4.125 3.960 -0.001 0.000 0.161 31 G HA3 0.165 4.125 3.960 -0.001 0.000 0.161 31 G C 0.031 174.960 174.900 0.050 0.000 1.173 31 G CA -0.301 44.840 45.100 0.068 0.000 1.106 31 G HN 0.544 nan 8.290 nan 0.000 0.650 32 E N -0.043 120.146 120.200 -0.019 0.000 2.077 32 E HA -0.023 4.326 4.350 -0.001 0.000 0.193 32 E C 2.083 178.625 176.600 -0.096 0.000 0.989 32 E CA 1.225 57.566 56.400 -0.098 0.000 0.800 32 E CB -0.401 29.164 29.700 -0.225 0.000 0.746 32 E HN 0.553 nan 8.360 nan 0.000 0.452 33 Y N 0.172 120.490 120.300 0.029 0.000 2.181 33 Y HA -0.188 4.362 4.550 -0.001 0.000 0.288 33 Y C 2.493 178.443 175.900 0.083 0.000 1.146 33 Y CA 0.834 58.957 58.100 0.038 0.000 1.164 33 Y CB -0.291 38.170 38.460 0.001 0.000 0.982 33 Y HN -0.126 nan 8.280 nan 0.000 0.515 34 V N 0.334 120.378 119.914 0.216 0.000 2.343 34 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 34 V C 2.197 178.428 176.094 0.228 0.000 1.051 34 V CA 1.747 64.168 62.300 0.201 0.000 1.036 34 V CB -0.473 31.438 31.823 0.147 0.000 0.654 34 V HN 0.375 nan 8.190 nan 0.000 0.451 35 K N -0.325 120.170 120.400 0.159 0.000 2.032 35 K HA -0.273 4.047 4.320 -0.001 0.000 0.209 35 K C 2.270 178.953 176.600 0.139 0.000 1.048 35 K CA 1.959 58.329 56.287 0.138 0.000 0.927 35 K CB -0.255 32.297 32.500 0.087 0.000 0.712 35 K HN 0.497 nan 8.250 nan 0.000 0.441 36 Q N -0.039 119.838 119.800 0.127 0.000 2.050 36 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 36 Q C 2.117 178.222 176.000 0.175 0.000 0.980 36 Q CA 1.594 57.468 55.803 0.118 0.000 0.840 36 Q CB -0.231 28.574 28.738 0.111 0.000 0.898 36 Q HN 0.319 nan 8.270 nan 0.000 0.424 37 Y N 1.401 121.765 120.300 0.107 0.000 2.165 37 Y HA -0.251 4.299 4.550 -0.001 0.000 0.286 37 Y C 1.704 177.692 175.900 0.147 0.000 1.155 37 Y CA 2.185 60.360 58.100 0.125 0.000 1.164 37 Y CB -0.062 38.471 38.460 0.121 0.000 0.978 37 Y HN 0.217 nan 8.280 nan 0.000 0.513 38 E N -1.101 119.175 120.200 0.127 0.000 2.110 38 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 38 E C 2.116 178.730 176.600 0.025 0.000 0.988 38 E CA 1.709 58.130 56.400 0.036 0.000 0.804 38 E CB -0.212 29.569 29.700 0.135 0.000 0.745 38 E HN 0.419 nan 8.360 nan 0.000 0.458 39 T N 0.737 115.315 114.554 0.038 0.000 2.708 39 T HA -0.176 4.173 4.350 -0.001 0.000 0.266 39 T C 1.837 176.512 174.700 -0.042 0.000 1.037 39 T CA 1.196 63.299 62.100 0.005 0.000 1.146 39 T CB -0.138 68.740 68.868 0.017 0.000 0.865 39 T HN -0.008 nan 8.240 nan 0.000 0.435 40 Q N 0.006 119.775 119.800 -0.053 0.000 2.119 40 Q HA 0.082 4.422 4.340 -0.001 0.000 0.201 40 Q C 1.813 177.698 176.000 -0.192 0.000 0.972 40 Q CA 1.136 56.871 55.803 -0.113 0.000 0.847 40 Q CB -0.701 27.989 28.738 -0.080 0.000 0.903 40 Q HN 0.582 nan 8.270 nan 0.000 0.433 41 F N 0.130 119.861 119.950 -0.364 0.000 2.075 41 F HA -0.215 4.311 4.527 -0.001 0.000 0.297 41 F C 2.012 177.695 175.800 -0.196 0.000 1.113 41 F CA 1.584 59.367 58.000 -0.362 0.000 1.218 41 F CB -0.437 38.257 39.000 -0.510 0.000 0.984 41 F HN 0.120 nan 8.300 nan 0.000 0.472 42 A N -0.070 122.799 122.820 0.083 0.000 1.883 42 A HA -0.303 4.017 4.320 -0.001 0.000 0.217 42 A C 2.194 179.715 177.584 -0.105 0.000 1.186 42 A CA 2.170 54.220 52.037 0.023 0.000 0.624 42 A CB -0.943 18.033 19.000 -0.040 0.000 0.822 42 A HN 0.474 nan 8.150 nan 0.000 0.444 43 K N -0.980 119.325 120.400 -0.158 0.000 2.032 43 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 43 K C 2.031 178.451 176.600 -0.300 0.000 1.048 43 K CA 1.988 58.157 56.287 -0.197 0.000 0.927 43 K CB -0.455 31.940 32.500 -0.174 0.000 0.712 43 K HN 0.426 nan 8.250 nan 0.000 0.441 44 T N 0.212 114.477 114.554 -0.482 0.000 2.684 44 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 44 T C 1.341 175.507 174.700 -0.890 0.000 1.036 44 T CA 1.790 63.413 62.100 -0.795 0.000 1.148 44 T CB -0.274 67.850 68.868 -1.240 0.000 0.863 44 T HN 0.233 nan 8.240 nan 0.000 0.436 45 F N 0.272 120.039 119.950 -0.305 0.000 2.754 45 F HA 0.384 4.911 4.527 -0.001 0.000 0.297 45 F C 1.832 177.545 175.800 -0.145 0.000 1.122 45 F CA 0.038 57.911 58.000 -0.211 0.000 1.400 45 F CB 0.096 38.957 39.000 -0.232 0.000 1.117 45 F HN 0.282 nan 8.300 nan 0.000 0.587 46 G N 1.356 110.123 108.800 -0.056 0.000 2.203 46 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.231 46 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.231 46 G C -0.028 174.835 174.900 -0.062 0.000 1.058 46 G CA 0.120 45.175 45.100 -0.076 0.000 0.781 46 G HN 0.479 nan 8.290 nan 0.000 0.496 47 S N -1.389 114.289 115.700 -0.036 0.000 2.638 47 S HA 0.735 5.204 4.470 -0.001 0.000 0.298 47 S C 1.170 175.674 174.600 -0.159 0.000 1.111 47 S CA -0.241 57.929 58.200 -0.051 0.000 1.027 47 S CB 2.036 65.263 63.200 0.045 0.000 1.064 47 S HN 0.267 nan 8.310 nan 0.000 0.525 48 K N -0.205 120.037 120.400 -0.264 0.000 2.155 48 K HA 0.089 4.408 4.320 -0.001 0.000 0.203 48 K C -0.455 175.677 176.600 -0.780 0.000 1.052 48 K CA 1.104 57.035 56.287 -0.593 0.000 0.948 48 K CB -0.157 31.807 32.500 -0.893 0.000 0.728 48 K HN 0.636 nan 8.250 nan 0.000 0.448 49 Y N -0.759 119.415 120.300 -0.211 0.000 2.576 49 Y HA 0.593 5.143 4.550 -0.001 0.000 0.346 49 Y C -0.678 175.140 175.900 -0.137 0.000 1.018 49 Y CA -1.529 56.360 58.100 -0.352 0.000 1.050 49 Y CB 2.206 40.253 38.460 -0.689 0.000 1.280 49 Y HN -0.165 nan 8.280 nan 0.000 0.474 50 A N 0.994 123.870 122.820 0.093 0.000 2.455 50 A HA 0.793 5.113 4.320 -0.001 0.000 0.300 50 A C -2.029 175.653 177.584 0.163 0.000 1.040 50 A CA -0.667 51.434 52.037 0.107 0.000 0.697 50 A CB 1.312 20.360 19.000 0.081 0.000 1.265 50 A HN 0.460 nan 8.150 nan 0.000 0.407 51 V N 3.522 123.508 119.914 0.119 0.000 2.409 51 V HA 0.389 4.509 4.120 -0.001 0.000 0.290 51 V C 0.030 176.146 176.094 0.037 0.000 1.017 51 V CA -0.250 62.137 62.300 0.144 0.000 0.841 51 V CB 1.431 33.357 31.823 0.171 0.000 1.003 51 V HN 0.991 nan 8.190 nan 0.000 0.426 52 M N 6.346 125.978 119.600 0.054 0.000 2.211 52 M HA 0.631 5.111 4.480 -0.001 0.000 0.356 52 M C -0.521 175.807 176.300 0.045 0.000 1.216 52 M CA 0.007 55.333 55.300 0.043 0.000 1.134 52 M CB 1.110 33.793 32.600 0.139 0.000 1.564 52 M HN 0.659 nan 8.290 nan 0.000 0.463 53 V N 1.233 121.163 119.914 0.027 0.000 3.167 53 V HA 0.553 4.673 4.120 -0.001 0.000 0.310 53 V C 0.635 176.744 176.094 0.025 0.000 1.207 53 V CA -0.083 62.231 62.300 0.024 0.000 1.059 53 V CB 1.046 32.877 31.823 0.014 0.000 1.079 53 V HN 0.943 nan 8.190 nan 0.000 0.446 54 S N 0.253 115.964 115.700 0.018 0.000 2.419 54 S HA 0.019 4.489 4.470 -0.001 0.000 0.235 54 S C 0.807 175.434 174.600 0.044 0.000 1.019 54 S CA 1.051 59.268 58.200 0.028 0.000 0.982 54 S CB -0.718 62.491 63.200 0.016 0.000 0.789 54 S HN 2.257 nan 8.310 nan 0.000 0.490 55 S N -2.309 113.413 115.700 0.037 0.000 2.611 55 S HA 0.654 5.123 4.470 -0.001 0.000 0.268 55 S C 0.784 175.406 174.600 0.037 0.000 1.156 55 S CA -0.485 57.746 58.200 0.052 0.000 0.817 55 S CB 0.734 63.957 63.200 0.038 0.000 1.122 55 S HN 0.317 nan 8.310 nan 0.000 0.466 56 G N 0.902 109.724 108.800 0.036 0.000 2.443 56 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.219 56 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.219 56 G C 1.141 176.038 174.900 -0.004 0.000 1.131 56 G CA 1.046 46.155 45.100 0.016 0.000 0.775 56 G HN 0.722 nan 8.290 nan 0.000 0.547 57 S N 0.596 116.301 115.700 0.007 0.000 2.355 57 S HA -0.137 4.333 4.470 -0.001 0.000 0.222 57 S C 2.687 177.283 174.600 -0.007 0.000 1.031 57 S CA 1.838 60.057 58.200 0.032 0.000 0.993 57 S CB -0.524 62.727 63.200 0.085 0.000 0.859 57 S HN 0.681 nan 8.310 nan 0.000 0.453 58 T N 0.501 115.040 114.554 -0.025 0.000 3.035 58 T HA 0.210 4.559 4.350 -0.001 0.000 0.268 58 T C 1.745 176.413 174.700 -0.053 0.000 1.109 58 T CA 0.840 62.896 62.100 -0.073 0.000 1.119 58 T CB -0.292 68.529 68.868 -0.077 0.000 0.900 58 T HN 0.315 nan 8.240 nan 0.000 0.503 59 A N 2.376 125.185 122.820 -0.018 0.000 1.897 59 A HA -0.009 4.311 4.320 -0.001 0.000 0.215 59 A C 2.387 179.961 177.584 -0.017 0.000 1.181 59 A CA 1.188 53.224 52.037 -0.003 0.000 0.620 59 A CB -0.663 18.353 19.000 0.026 0.000 0.821 59 A HN 0.456 nan 8.150 nan 0.000 0.443 60 N N -0.143 118.539 118.700 -0.029 0.000 2.188 60 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 60 N C 1.575 177.051 175.510 -0.056 0.000 1.018 60 N CA 1.301 54.324 53.050 -0.045 0.000 0.858 60 N CB -0.521 37.935 38.487 -0.051 0.000 0.989 60 N HN 0.421 nan 8.380 nan 0.000 0.426 61 L N 1.106 122.289 121.223 -0.067 0.000 2.012 61 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 61 L C 1.957 178.761 176.870 -0.110 0.000 1.073 61 L CA 1.429 56.209 54.840 -0.099 0.000 0.748 61 L CB -0.560 41.380 42.059 -0.198 0.000 0.891 61 L HN 0.130 nan 8.230 nan 0.000 0.431 62 L N -1.247 119.934 121.223 -0.070 0.000 2.083 62 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 62 L C 2.607 179.470 176.870 -0.011 0.000 1.083 62 L CA 1.766 56.608 54.840 0.004 0.000 0.752 62 L CB -0.575 41.510 42.059 0.042 0.000 0.899 62 L HN 0.480 nan 8.230 nan 0.000 0.433 63 M N 0.057 119.641 119.600 -0.027 0.000 2.065 63 M HA -0.252 4.228 4.480 -0.001 0.000 0.259 63 M C 2.230 178.496 176.300 -0.058 0.000 1.069 63 M CA 1.939 57.226 55.300 -0.022 0.000 1.110 63 M CB 0.044 32.631 32.600 -0.021 0.000 1.328 63 M HN 0.071 nan 8.290 nan 0.000 0.405 64 I N 0.895 121.395 120.570 -0.117 0.000 2.202 64 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 64 I C 2.819 178.739 176.117 -0.329 0.000 1.091 64 I CA 1.573 62.771 61.300 -0.170 0.000 1.368 64 I CB -2.153 35.727 38.000 -0.199 0.000 1.058 64 I HN 0.390 nan 8.210 nan 0.000 0.410 65 A N 1.145 123.603 122.820 -0.604 0.000 1.883 65 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 65 A C 2.584 180.010 177.584 -0.263 0.000 1.186 65 A CA 2.336 53.934 52.037 -0.731 0.000 0.624 65 A CB -0.969 17.903 19.000 -0.213 0.000 0.822 65 A HN 0.424 nan 8.150 nan 0.000 0.444 66 A N -0.235 122.589 122.820 0.006 0.000 1.986 66 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 66 A C 2.045 179.644 177.584 0.025 0.000 1.171 66 A CA 1.638 53.756 52.037 0.135 0.000 0.640 66 A CB -0.711 18.361 19.000 0.121 0.000 0.811 66 A HN 0.525 nan 8.150 nan 0.000 0.451 67 L N -2.145 119.060 121.223 -0.029 0.000 2.450 67 L HA -0.104 4.235 4.340 -0.001 0.000 0.224 67 L C 1.729 178.458 176.870 -0.235 0.000 1.149 67 L CA 0.612 55.392 54.840 -0.100 0.000 0.816 67 L CB -0.375 41.605 42.059 -0.132 0.000 0.932 67 L HN 0.366 nan 8.230 nan 0.000 0.449 68 F N -1.826 117.852 119.950 -0.454 0.000 2.754 68 F HA 0.088 4.614 4.527 -0.001 0.000 0.297 68 F C 1.487 177.050 175.800 -0.395 0.000 1.122 68 F CA 0.477 58.180 58.000 -0.496 0.000 1.400 68 F CB -0.067 38.507 39.000 -0.711 0.000 1.117 68 F HN -0.055 nan 8.300 nan 0.000 0.587 69 F N -0.602 119.459 119.950 0.186 0.000 2.678 69 F HA 0.142 4.669 4.527 -0.001 0.000 0.305 69 F C 1.126 176.972 175.800 0.076 0.000 1.090 69 F CA -0.543 57.533 58.000 0.126 0.000 1.272 69 F CB -0.392 38.680 39.000 0.120 0.000 1.060 69 F HN -0.295 nan 8.300 nan 0.000 0.576 70 T N -1.815 112.830 114.554 0.151 0.000 2.899 70 T HA 0.117 4.467 4.350 -0.001 0.000 0.295 70 T C 1.319 176.074 174.700 0.091 0.000 1.033 70 T CA -0.810 61.351 62.100 0.103 0.000 1.084 70 T CB 1.309 70.203 68.868 0.043 0.000 0.979 70 T HN -0.068 nan 8.240 nan 0.000 0.532 71 K N 0.834 121.281 120.400 0.077 0.000 2.059 71 K HA -0.131 4.189 4.320 -0.001 0.000 0.212 71 K C 0.948 177.576 176.600 0.047 0.000 1.050 71 K CA 1.543 57.869 56.287 0.065 0.000 0.927 71 K CB -0.299 32.233 32.500 0.054 0.000 0.714 71 K HN 0.690 nan 8.250 nan 0.000 0.447 72 K N 1.925 122.342 120.400 0.029 0.000 2.292 72 K HA 0.187 4.507 4.320 -0.001 0.000 0.270 72 K C -2.668 173.928 176.600 -0.006 0.000 1.062 72 K CA -2.156 54.137 56.287 0.011 0.000 0.916 72 K CB 1.195 33.697 32.500 0.003 0.000 1.166 72 K HN -0.229 nan 8.250 nan 0.000 0.458 73 P HA 0.043 nan 4.420 nan 0.000 0.263 73 P C -0.417 176.808 177.300 -0.124 0.000 1.195 73 P CA 0.025 63.086 63.100 -0.066 0.000 0.762 73 P CB 0.802 32.459 31.700 -0.072 0.000 0.799 74 R N 2.115 122.520 120.500 -0.158 0.000 2.276 74 R HA 0.196 4.536 4.340 -0.001 0.000 0.203 74 R C 0.510 176.654 176.300 -0.260 0.000 1.017 74 R CA 0.704 56.704 56.100 -0.167 0.000 1.010 74 R CB -0.103 30.126 30.300 -0.118 0.000 0.900 74 R HN 0.443 nan 8.270 nan 0.000 0.469 75 L N -0.068 120.876 121.223 -0.466 0.000 2.469 75 L HA 0.456 4.796 4.340 -0.001 0.000 0.256 75 L C -1.116 175.248 176.870 -0.842 0.000 1.006 75 L CA -1.135 53.325 54.840 -0.633 0.000 0.832 75 L CB 2.444 44.019 42.059 -0.806 0.000 1.421 75 L HN -0.062 nan 8.230 nan 0.000 0.410 76 K N 0.105 120.184 120.400 -0.536 0.000 2.533 76 K HA 0.525 4.844 4.320 -0.001 0.000 0.272 76 K C -1.362 175.269 176.600 0.052 0.000 0.985 76 K CA -1.126 55.033 56.287 -0.213 0.000 0.876 76 K CB 2.111 34.560 32.500 -0.084 0.000 1.452 76 K HN 0.291 nan 8.250 nan 0.000 0.439 77 K N 0.088 120.625 120.400 0.229 0.000 2.518 77 K HA 0.029 4.348 4.320 -0.001 0.000 0.276 77 K C 0.810 177.478 176.600 0.113 0.000 0.974 77 K CA 1.885 58.300 56.287 0.212 0.000 0.986 77 K CB 0.192 32.783 32.500 0.151 0.000 0.901 77 K HN 0.959 nan 8.250 nan 0.000 0.497 78 G N 2.199 111.064 108.800 0.108 0.000 2.212 78 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.266 78 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.266 78 G C -0.077 174.857 174.900 0.057 0.000 0.978 78 G CA 0.271 45.416 45.100 0.075 0.000 0.632 78 G HN 0.666 nan 8.290 nan 0.000 0.537 79 D N 0.876 121.304 120.400 0.046 0.000 2.423 79 D HA 0.379 5.019 4.640 -0.001 0.000 0.238 79 D C 0.639 176.954 176.300 0.026 0.000 1.142 79 D CA 0.134 54.140 54.000 0.009 0.000 0.884 79 D CB 0.725 41.496 40.800 -0.048 0.000 1.199 79 D HN 0.502 nan 8.370 nan 0.000 0.438 80 E N 1.736 121.942 120.200 0.011 0.000 2.229 80 E HA 0.366 4.715 4.350 -0.001 0.000 0.283 80 E C -0.919 175.682 176.600 0.001 0.000 1.030 80 E CA -0.456 55.954 56.400 0.016 0.000 0.836 80 E CB 0.699 30.407 29.700 0.012 0.000 1.068 80 E HN 0.378 nan 8.360 nan 0.000 0.401 81 I N 5.482 126.055 120.570 0.005 0.000 2.533 81 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 81 I C -1.222 174.869 176.117 -0.042 0.000 1.056 81 I CA -0.688 60.603 61.300 -0.015 0.000 1.057 81 I CB 1.198 39.197 38.000 -0.002 0.000 1.240 81 I HN 0.556 nan 8.210 nan 0.000 0.423 82 I N 7.807 128.346 120.570 -0.053 0.000 2.385 82 I HA 0.531 4.700 4.170 -0.001 0.000 0.294 82 I C -0.606 175.463 176.117 -0.081 0.000 0.988 82 I CA -0.672 60.586 61.300 -0.070 0.000 1.265 82 I CB 1.703 39.670 38.000 -0.055 0.000 1.388 82 I HN 0.400 nan 8.210 nan 0.000 0.480 83 V N 3.921 123.772 119.914 -0.104 0.000 3.114 83 V HA 0.667 4.787 4.120 -0.001 0.000 0.308 83 V C -2.787 173.331 176.094 0.040 0.000 1.168 83 V CA -2.179 60.088 62.300 -0.056 0.000 1.015 83 V CB 1.679 33.477 31.823 -0.042 0.000 1.050 83 V HN 0.471 nan 8.190 nan 0.000 0.433 84 P HA 0.279 nan 4.420 nan 0.000 0.274 84 P C 0.480 177.961 177.300 0.301 0.000 1.246 84 P CA 0.224 63.401 63.100 0.129 0.000 0.795 84 P CB 1.479 33.205 31.700 0.043 0.000 1.006 85 A N 1.516 124.502 122.820 0.277 0.000 2.119 85 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 85 A C 0.806 178.543 177.584 0.254 0.000 1.152 85 A CA 0.981 53.191 52.037 0.289 0.000 0.708 85 A CB -0.332 18.763 19.000 0.159 0.000 0.805 85 A HN 0.400 nan 8.150 nan 0.000 0.460 86 V N 0.187 120.233 119.914 0.219 0.000 2.531 86 V HA 0.640 4.759 4.120 -0.001 0.000 0.301 86 V C 0.080 176.258 176.094 0.141 0.000 1.034 86 V CA 0.324 62.735 62.300 0.184 0.000 0.865 86 V CB 1.317 33.206 31.823 0.111 0.000 0.995 86 V HN 0.708 nan 8.190 nan 0.000 0.424 87 S N 3.644 119.432 115.700 0.145 0.000 3.856 87 S HA 0.380 4.850 4.470 -0.001 0.000 0.290 87 S C -1.604 173.042 174.600 0.077 0.000 1.095 87 S CA -0.649 57.555 58.200 0.006 0.000 1.307 87 S CB 0.770 63.851 63.200 -0.197 0.000 1.721 87 S HN 0.734 nan 8.310 nan 0.000 0.462 88 W N 1.821 122.946 121.300 -0.293 0.000 2.639 88 W HA 0.471 5.131 4.660 -0.000 0.000 0.347 88 W C 1.483 177.797 176.519 -0.342 0.000 1.067 88 W CA 0.008 57.216 57.345 -0.229 0.000 1.218 88 W CB 2.346 31.670 29.460 -0.226 0.000 1.393 88 W HN 1.058 nan 8.180 nan 0.000 0.557 89 S N 0.399 115.520 115.700 -0.965 0.000 2.359 89 S HA -0.283 4.187 4.470 -0.001 0.000 0.224 89 S C 1.612 175.622 174.600 -0.983 0.000 1.035 89 S CA 2.390 60.089 58.200 -0.836 0.000 1.018 89 S CB -1.203 61.527 63.200 -0.783 0.000 0.876 89 S HN 0.618 nan 8.310 nan 0.000 0.448 90 T N -1.645 112.582 114.554 -0.546 0.000 3.163 90 T HA 0.075 4.425 4.350 -0.001 0.000 0.260 90 T C 1.479 176.071 174.700 -0.181 0.000 1.156 90 T CA 1.117 63.097 62.100 -0.201 0.000 1.072 90 T CB -0.896 68.049 68.868 0.128 0.000 0.937 90 T HN 0.438 nan 8.240 nan 0.000 0.528 91 T N 1.035 115.371 114.554 -0.363 0.000 2.812 91 T HA 0.024 4.373 4.350 -0.001 0.000 0.264 91 T C 1.188 175.590 174.700 -0.496 0.000 1.042 91 T CA 1.143 62.954 62.100 -0.482 0.000 1.140 91 T CB -0.365 68.027 68.868 -0.794 0.000 0.870 91 T HN 0.535 nan 8.240 nan 0.000 0.445 92 Y N -0.079 120.033 120.300 -0.314 0.000 2.243 92 Y HA 0.070 4.620 4.550 -0.001 0.000 0.293 92 Y C 2.259 178.289 175.900 0.217 0.000 1.124 92 Y CA -0.079 57.944 58.100 -0.127 0.000 1.159 92 Y CB -0.890 37.316 38.460 -0.424 0.000 1.008 92 Y HN 0.192 nan 8.280 nan 0.000 0.527 93 Y N -0.311 120.177 120.300 0.313 0.000 2.128 93 Y HA -0.127 4.422 4.550 -0.001 0.000 0.284 93 Y C -0.418 175.531 175.900 0.082 0.000 1.154 93 Y CA 0.310 58.545 58.100 0.225 0.000 1.149 93 Y CB -2.491 36.061 38.460 0.154 0.000 0.976 93 Y HN 0.130 nan 8.280 nan 0.000 0.505 94 P HA -0.145 nan 4.420 nan 0.000 0.221 94 P C 1.592 179.004 177.300 0.188 0.000 1.145 94 P CA 1.466 64.678 63.100 0.188 0.000 0.795 94 P CB -0.187 31.565 31.700 0.087 0.000 0.775 95 L N -0.734 120.573 121.223 0.140 0.000 2.027 95 L HA -0.151 4.189 4.340 -0.001 0.000 0.206 95 L C 2.717 179.594 176.870 0.011 0.000 1.074 95 L CA 1.411 56.322 54.840 0.118 0.000 0.745 95 L CB -1.119 41.039 42.059 0.164 0.000 0.898 95 L HN 0.030 nan 8.230 nan 0.000 0.433 96 Q N 0.598 120.269 119.800 -0.216 0.000 2.172 96 Q HA -0.197 4.142 4.340 -0.001 0.000 0.200 96 Q C 2.010 177.874 176.000 -0.228 0.000 0.964 96 Q CA 1.416 56.929 55.803 -0.483 0.000 0.855 96 Q CB 0.063 28.135 28.738 -1.110 0.000 0.918 96 Q HN 0.572 nan 8.270 nan 0.000 0.444 97 Q N -1.011 118.720 119.800 -0.115 0.000 2.224 97 Q HA -0.130 4.210 4.340 -0.001 0.000 0.203 97 Q C 0.513 176.287 176.000 -0.378 0.000 0.970 97 Q CA 1.072 56.777 55.803 -0.163 0.000 0.865 97 Q CB 0.122 28.831 28.738 -0.048 0.000 0.922 97 Q HN 0.385 nan 8.270 nan 0.000 0.445 98 Y N -0.844 119.345 120.300 -0.185 0.000 2.571 98 Y HA 0.278 4.827 4.550 -0.001 0.000 0.275 98 Y C 1.120 176.941 175.900 -0.131 0.000 1.179 98 Y CA 0.038 57.937 58.100 -0.334 0.000 1.242 98 Y CB 0.738 38.808 38.460 -0.651 0.000 1.126 98 Y HN 0.097 nan 8.280 nan 0.000 0.524 99 G N 1.206 109.989 108.800 -0.027 0.000 2.305 99 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.287 99 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.287 99 G C -0.015 174.957 174.900 0.121 0.000 1.036 99 G CA 0.143 45.261 45.100 0.029 0.000 0.887 99 G HN 0.323 nan 8.290 nan 0.000 0.505 100 L N -1.184 120.127 121.223 0.147 0.000 2.421 100 L HA 0.614 4.953 4.340 -0.001 0.000 0.263 100 L C 1.045 177.993 176.870 0.129 0.000 1.122 100 L CA -1.245 53.691 54.840 0.160 0.000 0.804 100 L CB 0.785 42.953 42.059 0.181 0.000 1.150 100 L HN 0.137 nan 8.230 nan 0.000 0.457 101 R N 1.356 121.926 120.500 0.118 0.000 2.196 101 R HA 0.358 4.698 4.340 -0.001 0.000 0.340 101 R C -1.384 174.995 176.300 0.131 0.000 1.043 101 R CA -0.417 55.764 56.100 0.134 0.000 0.883 101 R CB 0.415 30.773 30.300 0.096 0.000 1.078 101 R HN 0.331 nan 8.270 nan 0.000 0.462 102 V N 5.632 125.666 119.914 0.199 0.000 2.432 102 V HA 0.305 4.424 4.120 -0.001 0.000 0.275 102 V C 0.366 176.490 176.094 0.050 0.000 1.043 102 V CA -0.475 61.875 62.300 0.083 0.000 0.925 102 V CB 1.236 33.121 31.823 0.102 0.000 0.985 102 V HN 0.628 nan 8.190 nan 0.000 0.466 103 K N 4.746 125.108 120.400 -0.062 0.000 2.367 103 K HA 0.477 4.797 4.320 -0.001 0.000 0.263 103 K C -1.151 175.422 176.600 -0.045 0.000 1.000 103 K CA -0.477 55.824 56.287 0.024 0.000 0.891 103 K CB 0.578 33.100 32.500 0.036 0.000 1.117 103 K HN 0.474 nan 8.250 nan 0.000 0.443 104 F N 2.892 122.945 119.950 0.171 0.000 2.412 104 F HA 0.271 4.798 4.527 -0.001 0.000 0.348 104 F C 0.246 176.129 175.800 0.139 0.000 1.102 104 F CA -0.445 57.637 58.000 0.136 0.000 1.196 104 F CB 1.266 40.334 39.000 0.114 0.000 1.144 104 F HN 0.050 nan 8.300 nan 0.000 0.541 105 V N 2.374 122.462 119.914 0.290 0.000 2.656 105 V HA 0.216 4.336 4.120 -0.001 0.000 0.307 105 V C -0.372 175.832 176.094 0.183 0.000 1.051 105 V CA -1.060 61.374 62.300 0.223 0.000 0.893 105 V CB 1.930 33.828 31.823 0.125 0.000 0.999 105 V HN 0.582 nan 8.190 nan 0.000 0.426 106 D N 2.022 122.514 120.400 0.153 0.000 2.362 106 D HA 0.261 4.900 4.640 -0.001 0.000 0.238 106 D C -0.011 176.335 176.300 0.076 0.000 1.212 106 D CA 0.218 54.280 54.000 0.104 0.000 0.902 106 D CB 0.858 41.705 40.800 0.078 0.000 1.180 106 D HN 0.532 nan 8.370 nan 0.000 0.445 107 I N -1.439 119.167 120.570 0.060 0.000 2.924 107 I HA 0.385 4.554 4.170 -0.001 0.000 0.316 107 I C 0.196 176.325 176.117 0.021 0.000 1.014 107 I CA -0.890 60.429 61.300 0.031 0.000 1.106 107 I CB 1.127 39.149 38.000 0.036 0.000 1.311 107 I HN 0.055 nan 8.210 nan 0.000 0.502 108 D N 2.363 122.761 120.400 -0.004 0.000 2.295 108 D HA 0.130 4.770 4.640 -0.001 0.000 0.248 108 D C 0.587 176.892 176.300 0.009 0.000 1.154 108 D CA -0.237 53.759 54.000 -0.007 0.000 0.857 108 D CB 1.572 42.353 40.800 -0.032 0.000 1.117 108 D HN 0.677 nan 8.370 nan 0.000 0.468 109 I N 4.585 125.168 120.570 0.022 0.000 2.756 109 I HA -0.175 3.994 4.170 -0.001 0.000 0.262 109 I C 1.645 177.792 176.117 0.051 0.000 1.225 109 I CA 0.775 62.104 61.300 0.047 0.000 1.472 109 I CB -0.129 37.892 38.000 0.036 0.000 1.094 109 I HN 0.384 nan 8.210 nan 0.000 0.454 110 N N -0.490 118.228 118.700 0.030 0.000 2.245 110 N HA -0.068 4.672 4.740 -0.001 0.000 0.185 110 N C 1.862 177.387 175.510 0.026 0.000 1.036 110 N CA 1.974 55.048 53.050 0.040 0.000 0.857 110 N CB -0.440 38.067 38.487 0.032 0.000 1.015 110 N HN 0.439 nan 8.380 nan 0.000 0.436 111 T N -0.570 113.977 114.554 -0.011 0.000 3.023 111 T HA 0.130 4.480 4.350 -0.001 0.000 0.266 111 T C 1.345 176.003 174.700 -0.070 0.000 1.093 111 T CA 0.420 62.488 62.100 -0.053 0.000 1.129 111 T CB -0.027 68.785 68.868 -0.092 0.000 0.899 111 T HN 0.295 nan 8.240 nan 0.000 0.491 112 L N -1.367 119.833 121.223 -0.038 0.000 5.044 112 L HA -0.175 4.164 4.340 -0.001 0.000 0.412 112 L C -0.150 176.683 176.870 -0.061 0.000 0.971 112 L CA 0.522 55.342 54.840 -0.033 0.000 1.411 112 L CB -2.234 39.799 42.059 -0.043 0.000 1.884 112 L HN 0.366 nan 8.230 nan 0.000 0.631 113 N N 0.453 119.096 118.700 -0.095 0.000 2.478 113 N HA 0.476 5.216 4.740 -0.001 0.000 0.275 113 N C 0.037 175.490 175.510 -0.095 0.000 1.221 113 N CA -0.568 52.407 53.050 -0.126 0.000 0.979 113 N CB 1.263 39.627 38.487 -0.205 0.000 1.202 113 N HN 0.156 nan 8.380 nan 0.000 0.564 114 I N 0.618 121.125 120.570 -0.105 0.000 2.845 114 I HA -0.186 3.983 4.170 -0.001 0.000 0.296 114 I C 0.196 176.270 176.117 -0.071 0.000 1.216 114 I CA 0.244 61.504 61.300 -0.066 0.000 1.438 114 I CB 0.242 38.193 38.000 -0.082 0.000 1.342 114 I HN 0.431 nan 8.210 nan 0.000 0.577 115 D N 7.195 127.579 120.400 -0.026 0.000 2.382 115 D HA 0.031 4.671 4.640 -0.001 0.000 0.259 115 D C 1.235 177.513 176.300 -0.037 0.000 1.224 115 D CA -0.152 53.834 54.000 -0.023 0.000 0.894 115 D CB 0.732 41.541 40.800 0.015 0.000 1.127 115 D HN 0.327 nan 8.370 nan 0.000 0.487 116 I N 3.338 123.871 120.570 -0.062 0.000 2.127 116 I HA -0.207 3.962 4.170 -0.001 0.000 0.241 116 I C 2.063 178.158 176.117 -0.037 0.000 1.075 116 I CA 1.195 62.453 61.300 -0.070 0.000 1.334 116 I CB -0.749 37.200 38.000 -0.085 0.000 1.040 116 I HN 0.578 nan 8.210 nan 0.000 0.405 117 E N 0.966 121.156 120.200 -0.016 0.000 2.070 117 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 117 E C 2.364 178.982 176.600 0.029 0.000 1.004 117 E CA 1.475 57.878 56.400 0.005 0.000 0.805 117 E CB -0.318 29.390 29.700 0.013 0.000 0.744 117 E HN 0.379 nan 8.360 nan 0.000 0.451 118 S N 0.916 116.648 115.700 0.052 0.000 2.419 118 S HA -0.129 4.341 4.470 -0.001 0.000 0.233 118 S C 1.853 176.464 174.600 0.019 0.000 1.016 118 S CA 0.640 58.918 58.200 0.129 0.000 0.974 118 S CB -0.144 63.162 63.200 0.177 0.000 0.786 118 S HN 0.149 nan 8.310 nan 0.000 0.492 119 L N 2.145 123.352 121.223 -0.026 0.000 2.072 119 L HA 0.093 4.432 4.340 -0.001 0.000 0.205 119 L C 2.091 178.899 176.870 -0.103 0.000 1.079 119 L CA 1.799 56.590 54.840 -0.081 0.000 0.752 119 L CB -0.589 41.426 42.059 -0.074 0.000 0.906 119 L HN 0.062 nan 8.230 nan 0.000 0.436 120 K N -0.420 119.942 120.400 -0.063 0.000 2.103 120 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 120 K C 2.111 178.673 176.600 -0.063 0.000 1.048 120 K CA 1.900 58.156 56.287 -0.051 0.000 0.930 120 K CB -0.080 32.406 32.500 -0.024 0.000 0.716 120 K HN 0.517 nan 8.250 nan 0.000 0.444 121 E N -0.535 119.629 120.200 -0.060 0.000 2.072 121 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 121 E C 1.745 178.203 176.600 -0.238 0.000 0.985 121 E CA 0.855 57.229 56.400 -0.043 0.000 0.801 121 E CB 0.001 29.808 29.700 0.178 0.000 0.750 121 E HN 0.394 nan 8.360 nan 0.000 0.452 122 A N 0.674 123.161 122.820 -0.555 0.000 2.014 122 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 122 A C 1.199 178.640 177.584 -0.239 0.000 1.163 122 A CA 0.319 51.978 52.037 -0.629 0.000 0.652 122 A CB 0.003 18.601 19.000 -0.670 0.000 0.808 122 A HN 0.073 nan 8.150 nan 0.000 0.449 123 V N 2.164 121.983 119.914 -0.159 0.000 2.421 123 V HA 0.299 4.418 4.120 -0.001 0.000 0.271 123 V C 0.892 176.951 176.094 -0.059 0.000 1.031 123 V CA 0.640 62.887 62.300 -0.089 0.000 1.032 123 V CB -0.063 31.720 31.823 -0.067 0.000 1.009 123 V HN 0.646 nan 8.190 nan 0.000 0.477 124 T N 0.654 115.183 114.554 -0.042 0.000 2.841 124 T HA 0.311 4.661 4.350 -0.001 0.000 0.276 124 T C 0.679 175.369 174.700 -0.016 0.000 1.003 124 T CA -0.662 61.424 62.100 -0.023 0.000 0.995 124 T CB 1.670 70.531 68.868 -0.012 0.000 1.260 124 T HN 0.434 nan 8.240 nan 0.000 0.581 125 D N 0.630 121.025 120.400 -0.009 0.000 2.310 125 D HA -0.012 4.628 4.640 -0.001 0.000 0.212 125 D C 2.079 178.373 176.300 -0.009 0.000 0.965 125 D CA 1.404 55.399 54.000 -0.008 0.000 0.879 125 D CB -0.156 40.641 40.800 -0.004 0.000 0.921 125 D HN 0.641 nan 8.370 nan 0.000 0.510 126 S N -0.715 114.980 115.700 -0.007 0.000 2.528 126 S HA -0.008 4.462 4.470 -0.001 0.000 0.219 126 S C 0.990 175.585 174.600 -0.010 0.000 0.985 126 S CA -0.148 58.049 58.200 -0.005 0.000 0.914 126 S CB -0.174 63.028 63.200 0.002 0.000 0.776 126 S HN -0.106 nan 8.310 nan 0.000 0.526 127 T N 3.497 118.042 114.554 -0.015 0.000 2.769 127 T HA 0.246 4.596 4.350 -0.001 0.000 0.293 127 T C 0.740 175.426 174.700 -0.024 0.000 0.931 127 T CA -0.307 61.781 62.100 -0.021 0.000 1.139 127 T CB 0.885 69.735 68.868 -0.030 0.000 0.881 127 T HN 0.152 nan 8.240 nan 0.000 0.532 128 K N 1.363 121.747 120.400 -0.027 0.000 2.335 128 K HA 0.432 4.752 4.320 -0.001 0.000 0.195 128 K C 0.698 177.275 176.600 -0.039 0.000 1.058 128 K CA 0.202 56.466 56.287 -0.037 0.000 0.988 128 K CB 0.670 33.140 32.500 -0.050 0.000 0.880 128 K HN 0.676 nan 8.250 nan 0.000 0.513 129 A N 0.706 123.506 122.820 -0.033 0.000 2.609 129 A HA 0.716 5.036 4.320 -0.001 0.000 0.291 129 A C -1.445 176.122 177.584 -0.029 0.000 1.096 129 A CA -0.690 51.328 52.037 -0.031 0.000 0.684 129 A CB 1.272 20.251 19.000 -0.035 0.000 1.282 129 A HN 0.038 nan 8.150 nan 0.000 0.412 130 I N 1.573 122.129 120.570 -0.024 0.000 2.468 130 I HA 0.263 4.432 4.170 -0.001 0.000 0.284 130 I C -1.221 174.881 176.117 -0.025 0.000 1.038 130 I CA -0.480 60.804 61.300 -0.027 0.000 1.083 130 I CB 1.688 39.676 38.000 -0.020 0.000 1.223 130 I HN 0.524 nan 8.210 nan 0.000 0.443 131 L N 7.930 129.128 121.223 -0.043 0.000 2.315 131 L HA 0.343 4.682 4.340 -0.001 0.000 0.278 131 L C 0.692 177.522 176.870 -0.067 0.000 1.088 131 L CA 0.154 54.960 54.840 -0.056 0.000 0.899 131 L CB 0.505 42.517 42.059 -0.079 0.000 1.277 131 L HN 0.704 nan 8.230 nan 0.000 0.431 132 T N 1.523 116.055 114.554 -0.037 0.000 2.868 132 T HA 0.620 4.969 4.350 -0.001 0.000 0.292 132 T C -0.069 174.582 174.700 -0.083 0.000 1.028 132 T CA -0.652 61.416 62.100 -0.052 0.000 1.059 132 T CB 1.371 70.253 68.868 0.023 0.000 0.991 132 T HN 0.301 nan 8.240 nan 0.000 0.531 133 V N 2.693 122.533 119.914 -0.122 0.000 2.569 133 V HA 0.344 4.463 4.120 -0.001 0.000 0.301 133 V C -0.701 175.292 176.094 -0.168 0.000 1.044 133 V CA -1.187 61.022 62.300 -0.152 0.000 0.874 133 V CB 1.890 33.609 31.823 -0.173 0.000 1.002 133 V HN 0.919 nan 8.190 nan 0.000 0.424 134 N N 4.281 122.879 118.700 -0.171 0.000 2.482 134 N HA 0.302 5.042 4.740 -0.001 0.000 0.242 134 N C -0.527 174.851 175.510 -0.220 0.000 1.100 134 N CA -0.301 52.635 53.050 -0.190 0.000 0.946 134 N CB 1.603 40.003 38.487 -0.146 0.000 1.227 134 N HN 0.509 nan 8.380 nan 0.000 0.508 135 L N 3.270 124.362 121.223 -0.220 0.000 2.367 135 L HA 0.073 4.413 4.340 -0.001 0.000 0.275 135 L C 0.898 177.608 176.870 -0.268 0.000 1.129 135 L CA -0.000 54.699 54.840 -0.235 0.000 0.839 135 L CB 0.297 42.248 42.059 -0.179 0.000 1.133 135 L HN 0.438 nan 8.230 nan 0.000 0.453 136 L N 4.860 125.880 121.223 -0.339 0.000 4.179 136 L HA -0.249 4.090 4.340 -0.001 0.000 0.418 136 L C 1.006 177.774 176.870 -0.170 0.000 1.168 136 L CA 1.569 56.220 54.840 -0.315 0.000 0.972 136 L CB -1.696 40.179 42.059 -0.308 0.000 2.005 136 L HN 1.048 nan 8.230 nan 0.000 0.935 137 G N -2.314 106.386 108.800 -0.167 0.000 2.253 137 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.209 137 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.209 137 G C 0.210 174.955 174.900 -0.258 0.000 0.997 137 G CA 0.070 45.095 45.100 -0.126 0.000 0.640 137 G HN 0.524 nan 8.290 nan 0.000 0.496 138 N N 2.886 121.402 118.700 -0.307 0.000 2.408 138 N HA 0.511 5.251 4.740 -0.001 0.000 0.257 138 N C -2.159 173.211 175.510 -0.232 0.000 1.064 138 N CA -1.664 51.203 53.050 -0.306 0.000 0.952 138 N CB 1.795 40.089 38.487 -0.321 0.000 1.093 138 N HN 0.221 nan 8.380 nan 0.000 0.490 139 P HA 0.067 nan 4.420 nan 0.000 0.274 139 P C -0.356 176.693 177.300 -0.417 0.000 1.231 139 P CA -0.239 62.750 63.100 -0.184 0.000 0.790 139 P CB 0.906 32.590 31.700 -0.028 0.000 0.951 140 N N 1.434 119.708 118.700 -0.709 0.000 2.354 140 N HA 0.015 4.755 4.740 -0.001 0.000 0.246 140 N C 0.398 175.105 175.510 -1.337 0.000 1.285 140 N CA 0.013 52.449 53.050 -1.023 0.000 0.925 140 N CB 0.196 37.845 38.487 -1.397 0.000 1.174 140 N HN 0.434 nan 8.380 nan 0.000 0.478 141 N N 1.474 119.536 118.700 -1.063 0.000 2.482 141 N HA 0.059 4.799 4.740 -0.001 0.000 0.242 141 N C 0.241 175.118 175.510 -1.054 0.000 1.100 141 N CA -0.070 52.278 53.050 -1.169 0.000 0.946 141 N CB -0.407 37.754 38.487 -0.544 0.000 1.227 141 N HN 0.374 nan 8.380 nan 0.000 0.508 142 F N 0.988 120.282 119.950 -1.093 0.000 2.333 142 F HA -0.103 4.424 4.527 -0.001 0.000 0.300 142 F C 1.766 177.474 175.800 -0.154 0.000 1.083 142 F CA 0.514 58.180 58.000 -0.556 0.000 1.395 142 F CB 0.259 38.803 39.000 -0.759 0.000 1.056 142 F HN 0.361 nan 8.300 nan 0.000 0.529 143 D N 0.273 120.750 120.400 0.129 0.000 2.077 143 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 143 D C 2.208 178.546 176.300 0.064 0.000 0.986 143 D CA 1.180 55.301 54.000 0.201 0.000 0.829 143 D CB -0.333 40.644 40.800 0.296 0.000 0.983 143 D HN 0.157 nan 8.370 nan 0.000 0.453 144 E N 0.559 120.747 120.200 -0.019 0.000 2.085 144 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 144 E C 2.496 179.061 176.600 -0.059 0.000 0.994 144 E CA 0.368 56.740 56.400 -0.047 0.000 0.801 144 E CB -0.324 29.318 29.700 -0.097 0.000 0.743 144 E HN 0.418 nan 8.360 nan 0.000 0.453 145 I N 1.473 121.977 120.570 -0.109 0.000 2.179 145 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 145 I C 2.003 178.124 176.117 0.006 0.000 1.088 145 I CA 0.841 62.093 61.300 -0.079 0.000 1.357 145 I CB -0.278 37.644 38.000 -0.130 0.000 1.051 145 I HN 0.043 nan 8.210 nan 0.000 0.409 146 N N 1.004 119.739 118.700 0.058 0.000 2.244 146 N HA -0.146 4.594 4.740 -0.001 0.000 0.183 146 N C 1.714 177.254 175.510 0.049 0.000 1.016 146 N CA 1.077 54.174 53.050 0.078 0.000 0.866 146 N CB -0.102 38.461 38.487 0.126 0.000 0.980 146 N HN 0.385 nan 8.380 nan 0.000 0.430 147 K N 0.779 121.202 120.400 0.038 0.000 2.026 147 K HA -0.023 4.297 4.320 -0.001 0.000 0.208 147 K C 2.111 178.719 176.600 0.012 0.000 1.048 147 K CA 0.818 57.121 56.287 0.027 0.000 0.929 147 K CB -0.155 32.358 32.500 0.022 0.000 0.713 147 K HN 0.156 nan 8.250 nan 0.000 0.439 148 I N 1.242 121.811 120.570 -0.001 0.000 2.151 148 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 148 I C 2.356 178.469 176.117 -0.006 0.000 1.080 148 I CA 1.489 62.782 61.300 -0.012 0.000 1.339 148 I CB -0.440 37.542 38.000 -0.030 0.000 1.039 148 I HN 0.153 nan 8.210 nan 0.000 0.409 149 I N 0.826 121.397 120.570 0.002 0.000 2.226 149 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 149 I C 1.450 177.571 176.117 0.007 0.000 1.100 149 I CA 1.014 62.317 61.300 0.005 0.000 1.374 149 I CB -1.000 37.010 38.000 0.016 0.000 1.057 149 I HN 0.454 nan 8.210 nan 0.000 0.413 150 G N 1.442 110.251 108.800 0.014 0.000 2.334 150 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.279 150 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.279 150 G C 0.974 175.881 174.900 0.012 0.000 0.918 150 G CA 0.313 45.422 45.100 0.014 0.000 1.314 150 G HN 0.943 nan 8.290 nan 0.000 0.463 151 G N -0.382 108.428 108.800 0.016 0.000 2.337 151 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.290 151 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.290 151 G C 0.707 175.611 174.900 0.007 0.000 1.003 151 G CA 1.239 46.346 45.100 0.013 0.000 0.825 151 G HN 1.040 nan 8.290 nan 0.000 0.509 152 R N -0.792 119.711 120.500 0.005 0.000 2.607 152 R HA 0.368 4.707 4.340 -0.001 0.000 0.261 152 R C -0.495 175.803 176.300 -0.002 0.000 1.051 152 R CA -0.876 55.224 56.100 -0.000 0.000 1.110 152 R CB 0.541 30.839 30.300 -0.003 0.000 1.158 152 R HN 0.061 nan 8.270 nan 0.000 0.543 153 D N 1.727 122.123 120.400 -0.007 0.000 2.688 153 D HA 0.185 4.824 4.640 -0.001 0.000 0.228 153 D C -0.863 175.427 176.300 -0.016 0.000 1.116 153 D CA 0.116 54.109 54.000 -0.011 0.000 1.023 153 D CB -0.495 40.297 40.800 -0.014 0.000 1.100 153 D HN 0.257 nan 8.370 nan 0.000 0.487 154 I N 2.822 123.385 120.570 -0.013 0.000 2.439 154 I HA 0.295 4.465 4.170 -0.001 0.000 0.285 154 I C 0.145 176.255 176.117 -0.012 0.000 1.021 154 I CA -0.840 60.450 61.300 -0.016 0.000 1.091 154 I CB 1.876 39.868 38.000 -0.013 0.000 1.242 154 I HN -0.036 nan 8.210 nan 0.000 0.439 155 I N 6.178 126.736 120.570 -0.020 0.000 2.575 155 I HA 0.137 4.307 4.170 -0.001 0.000 0.285 155 I C -0.334 175.779 176.117 -0.006 0.000 1.085 155 I CA -0.254 61.037 61.300 -0.016 0.000 1.403 155 I CB 0.885 38.867 38.000 -0.030 0.000 1.409 155 I HN 0.365 nan 8.210 nan 0.000 0.557 156 L N 7.769 128.996 121.223 0.007 0.000 2.296 156 L HA 0.613 4.953 4.340 -0.001 0.000 0.286 156 L C -1.019 175.857 176.870 0.011 0.000 1.023 156 L CA 0.006 54.859 54.840 0.022 0.000 0.812 156 L CB 0.867 42.956 42.059 0.050 0.000 1.223 156 L HN 0.442 nan 8.230 nan 0.000 0.421 157 L N 4.091 125.318 121.223 0.007 0.000 2.323 157 L HA 0.639 4.979 4.340 -0.001 0.000 0.265 157 L C -0.537 176.329 176.870 -0.006 0.000 1.012 157 L CA -0.727 54.107 54.840 -0.009 0.000 0.820 157 L CB 2.214 44.258 42.059 -0.025 0.000 1.334 157 L HN 0.569 nan 8.230 nan 0.000 0.427 158 E N 0.655 120.837 120.200 -0.031 0.000 2.248 158 E HA 0.198 4.548 4.350 -0.001 0.000 0.267 158 E C -1.594 174.941 176.600 -0.110 0.000 0.877 158 E CA -0.696 55.678 56.400 -0.043 0.000 0.759 158 E CB 2.537 32.201 29.700 -0.061 0.000 1.182 158 E HN 0.373 nan 8.360 nan 0.000 0.418 159 D N 2.547 122.865 120.400 -0.136 0.000 2.443 159 D HA 0.098 4.737 4.640 -0.001 0.000 0.221 159 D C -0.477 175.678 176.300 -0.242 0.000 1.097 159 D CA -0.311 53.581 54.000 -0.180 0.000 0.865 159 D CB 0.525 41.214 40.800 -0.185 0.000 1.034 159 D HN 0.261 nan 8.370 nan 0.000 0.511 160 N N 2.716 121.199 118.700 -0.362 0.000 2.380 160 N HA 0.067 4.807 4.740 -0.001 0.000 0.255 160 N C 0.723 175.957 175.510 -0.458 0.000 1.158 160 N CA -0.276 52.471 53.050 -0.506 0.000 0.878 160 N CB -0.269 37.673 38.487 -0.908 0.000 1.138 160 N HN 0.355 nan 8.380 nan 0.000 0.509 161 C N -0.304 118.819 119.300 -0.294 0.000 2.456 161 C HA 0.056 4.516 4.460 -0.001 0.000 0.279 161 C C 1.651 176.521 174.990 -0.200 0.000 1.427 161 C CA 0.529 59.433 59.018 -0.190 0.000 1.778 161 C CB -0.655 26.970 27.740 -0.192 0.000 1.842 161 C HN 0.545 nan 8.230 nan 0.000 0.531 162 E N -0.404 119.619 120.200 -0.294 0.000 2.526 162 E HA 0.055 4.405 4.350 -0.001 0.000 0.208 162 E C 0.779 177.330 176.600 -0.082 0.000 0.997 162 E CA 0.109 56.261 56.400 -0.414 0.000 0.961 162 E CB 0.306 29.570 29.700 -0.727 0.000 1.030 162 E HN 0.430 nan 8.360 nan 0.000 0.483 163 S N 1.062 116.689 115.700 -0.121 0.000 2.751 163 S HA 0.221 4.691 4.470 -0.001 0.000 0.247 163 S C 0.024 174.488 174.600 -0.227 0.000 1.103 163 S CA -0.409 57.710 58.200 -0.136 0.000 1.090 163 S CB 0.131 63.234 63.200 -0.160 0.000 0.928 163 S HN 0.222 nan 8.310 nan 0.000 0.502 164 M N 1.930 121.406 119.600 -0.205 0.000 2.251 164 M HA 0.313 4.793 4.480 -0.001 0.000 0.343 164 M C 1.237 177.414 176.300 -0.206 0.000 1.245 164 M CA 1.898 57.153 55.300 -0.075 0.000 1.061 164 M CB 0.002 32.718 32.600 0.195 0.000 1.723 164 M HN 0.603 nan 8.290 nan 0.000 0.449 165 G N 2.712 111.584 108.800 0.120 0.000 2.205 165 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.261 165 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.261 165 G C 0.121 175.070 174.900 0.083 0.000 0.980 165 G CA 0.210 45.391 45.100 0.135 0.000 0.632 165 G HN 1.231 nan 8.290 nan 0.000 0.533 166 A N 0.066 122.905 122.820 0.033 0.000 2.351 166 A HA 0.820 5.139 4.320 -0.001 0.000 0.257 166 A C 0.715 178.393 177.584 0.158 0.000 1.087 166 A CA 1.224 53.299 52.037 0.063 0.000 0.798 166 A CB 0.564 19.567 19.000 0.005 0.000 1.033 166 A HN 1.888 nan 8.150 nan 0.000 0.488 167 T N -1.758 112.909 114.554 0.189 0.000 2.903 167 T HA 0.642 4.992 4.350 -0.001 0.000 0.299 167 T C -1.066 173.844 174.700 0.350 0.000 1.093 167 T CA -0.398 61.858 62.100 0.260 0.000 1.002 167 T CB 1.291 70.264 68.868 0.176 0.000 1.127 167 T HN 1.070 nan 8.240 nan 0.000 0.488 168 F N 2.576 122.710 119.950 0.307 0.000 2.579 168 F HA 0.526 5.052 4.527 -0.001 0.000 0.325 168 F C -0.249 175.743 175.800 0.319 0.000 1.162 168 F CA -0.549 57.611 58.000 0.267 0.000 0.946 168 F CB 1.001 40.111 39.000 0.183 0.000 1.211 168 F HN 0.781 nan 8.300 nan 0.000 0.447 169 N N 4.969 123.400 118.700 -0.450 0.000 2.738 169 N HA -0.297 4.442 4.740 -0.001 0.000 0.249 169 N C 0.229 175.700 175.510 -0.064 0.000 1.047 169 N CA 1.304 54.159 53.050 -0.325 0.000 0.707 169 N CB -1.343 36.897 38.487 -0.412 0.000 0.937 169 N HN 0.936 nan 8.380 nan 0.000 0.545 170 N N -2.312 116.381 118.700 -0.010 0.000 2.863 170 N HA -0.270 4.470 4.740 -0.001 0.000 0.245 170 N C -0.181 175.335 175.510 0.010 0.000 1.001 170 N CA 1.570 54.623 53.050 0.006 0.000 0.901 170 N CB -0.310 38.163 38.487 -0.022 0.000 1.124 170 N HN 0.615 nan 8.380 nan 0.000 0.582 171 K N 1.034 121.467 120.400 0.056 0.000 2.206 171 K HA 0.386 4.705 4.320 -0.001 0.000 0.264 171 K C -0.351 176.270 176.600 0.034 0.000 0.967 171 K CA -0.521 55.713 56.287 -0.087 0.000 0.844 171 K CB 1.243 33.518 32.500 -0.375 0.000 1.099 171 K HN 0.098 nan 8.250 nan 0.000 0.441 172 C N 3.779 123.075 119.300 -0.006 0.000 2.632 172 C HA 0.307 4.767 4.460 -0.001 0.000 0.415 172 C C 0.839 175.962 174.990 0.222 0.000 1.332 172 C CA -0.750 58.365 59.018 0.163 0.000 1.874 172 C CB -0.532 27.358 27.740 0.250 0.000 2.596 172 C HN 0.901 nan 8.230 nan 0.000 0.590 173 A N 3.123 126.134 122.820 0.320 0.000 2.555 173 A HA 0.435 4.754 4.320 -0.001 0.000 0.233 173 A C 1.475 179.099 177.584 0.067 0.000 1.060 173 A CA 0.851 53.053 52.037 0.275 0.000 0.759 173 A CB -0.466 18.600 19.000 0.110 0.000 0.995 173 A HN 2.269 nan 8.150 nan 0.000 0.506 174 G N 0.160 108.946 108.800 -0.024 0.000 2.268 174 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.240 174 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.240 174 G C 1.003 175.918 174.900 0.025 0.000 1.010 174 G CA 1.216 46.233 45.100 -0.137 0.000 0.618 174 G HN 2.166 nan 8.290 nan 0.000 0.516 175 T N -2.084 112.463 114.554 -0.012 0.000 3.069 175 T HA 0.501 4.851 4.350 -0.001 0.000 0.252 175 T C 1.738 176.261 174.700 -0.296 0.000 1.053 175 T CA 0.827 62.849 62.100 -0.131 0.000 0.964 175 T CB -0.219 68.553 68.868 -0.160 0.000 1.005 175 T HN 0.187 nan 8.240 nan 0.000 0.532 176 F N 2.657 122.402 119.950 -0.342 0.000 2.234 176 F HA 0.359 4.886 4.527 -0.001 0.000 0.296 176 F C 2.058 177.682 175.800 -0.293 0.000 1.089 176 F CA 0.082 57.819 58.000 -0.439 0.000 1.343 176 F CB -0.758 37.592 39.000 -1.085 0.000 1.040 176 F HN 0.323 nan 8.300 nan 0.000 0.498 177 G N -0.016 108.737 108.800 -0.079 0.000 2.634 177 G HA2 0.234 4.194 3.960 -0.001 0.000 0.255 177 G HA3 0.234 4.194 3.960 -0.001 0.000 0.255 177 G C 0.745 175.637 174.900 -0.013 0.000 1.205 177 G CA -0.402 44.677 45.100 -0.034 0.000 0.884 177 G HN 0.231 nan 8.290 nan 0.000 0.549 178 L N -0.203 121.020 121.223 0.000 0.000 2.083 178 L HA 0.244 4.583 4.340 -0.001 0.000 0.209 178 L C 1.167 178.052 176.870 0.026 0.000 1.083 178 L CA 1.503 56.349 54.840 0.011 0.000 0.752 178 L CB -0.256 41.808 42.059 0.007 0.000 0.899 178 L HN 0.472 nan 8.230 nan 0.000 0.433 179 M N -1.720 117.893 119.600 0.021 0.000 2.619 179 M HA 0.596 5.076 4.480 -0.001 0.000 0.297 179 M C -0.522 175.793 176.300 0.026 0.000 1.229 179 M CA -0.242 55.082 55.300 0.040 0.000 0.860 179 M CB 2.302 34.924 32.600 0.036 0.000 1.741 179 M HN 0.025 nan 8.290 nan 0.000 0.462 180 G N 0.690 109.528 108.800 0.063 0.000 2.701 180 G HA2 0.657 4.617 3.960 -0.001 0.000 0.300 180 G HA3 0.657 4.617 3.960 -0.001 0.000 0.300 180 G C -1.119 173.828 174.900 0.079 0.000 1.410 180 G CA -0.518 44.596 45.100 0.023 0.000 1.014 180 G HN 0.664 nan 8.290 nan 0.000 0.509 181 T N -0.954 113.556 114.554 -0.073 0.000 2.895 181 T HA 0.822 5.171 4.350 -0.001 0.000 0.283 181 T C -0.821 173.808 174.700 -0.118 0.000 1.014 181 T CA -0.684 61.426 62.100 0.016 0.000 1.037 181 T CB 1.547 70.400 68.868 -0.024 0.000 1.006 181 T HN 0.225 nan 8.240 nan 0.000 0.468 182 F N 0.308 120.250 119.950 -0.013 0.000 2.603 182 F HA 0.759 5.285 4.527 -0.001 0.000 0.317 182 F C 0.418 176.243 175.800 0.042 0.000 1.066 182 F CA -1.103 56.916 58.000 0.033 0.000 0.941 182 F CB 2.359 41.465 39.000 0.178 0.000 1.291 182 F HN 0.759 nan 8.300 nan 0.000 0.472 183 S N -0.231 115.638 115.700 0.280 0.000 2.542 183 S HA 0.631 5.100 4.470 -0.001 0.000 0.293 183 S C -0.472 174.301 174.600 0.289 0.000 1.089 183 S CA -0.368 57.956 58.200 0.206 0.000 0.961 183 S CB 1.254 64.512 63.200 0.096 0.000 1.062 183 S HN 0.694 nan 8.310 nan 0.000 0.483 184 S N 3.596 119.456 115.700 0.267 0.000 2.592 184 S HA 0.349 4.818 4.470 -0.001 0.000 0.243 184 S C -0.299 174.445 174.600 0.241 0.000 1.160 184 S CA -0.576 57.789 58.200 0.275 0.000 1.145 184 S CB -0.539 62.831 63.200 0.283 0.000 0.909 184 S HN 0.608 nan 8.310 nan 0.000 0.487 185 F N 2.143 122.158 119.950 0.109 0.000 2.490 185 F HA 0.313 4.840 4.527 -0.001 0.000 0.336 185 F C 1.597 177.458 175.800 0.101 0.000 1.178 185 F CA -1.044 57.012 58.000 0.093 0.000 1.301 185 F CB 0.280 39.306 39.000 0.044 0.000 1.175 185 F HN 0.266 nan 8.300 nan 0.000 0.593 186 Y N 2.118 121.597 120.300 -1.369 0.000 2.102 186 Y HA -0.280 4.269 4.550 -0.001 0.000 0.280 186 Y C 2.365 177.905 175.900 -0.600 0.000 1.178 186 Y CA 2.565 60.088 58.100 -0.962 0.000 1.146 186 Y CB -0.531 37.229 38.460 -1.167 0.000 0.968 186 Y HN 0.557 nan 8.280 nan 0.000 0.504 187 S N -0.125 115.350 115.700 -0.374 0.000 2.754 187 S HA 0.076 4.546 4.470 -0.001 0.000 0.223 187 S C 0.449 174.914 174.600 -0.225 0.000 0.951 187 S CA -0.315 57.764 58.200 -0.203 0.000 0.954 187 S CB -0.480 62.791 63.200 0.119 0.000 0.780 187 S HN 0.341 nan 8.310 nan 0.000 0.509 188 N N 1.111 119.733 118.700 -0.130 0.000 2.643 188 N HA 0.350 5.089 4.740 -0.001 0.000 0.305 188 N C 0.796 176.212 175.510 -0.157 0.000 1.283 188 N CA -0.512 52.549 53.050 0.017 0.000 0.946 188 N CB 0.590 39.222 38.487 0.241 0.000 1.149 188 N HN 0.108 nan 8.380 nan 0.000 0.600 189 H N -0.591 118.553 119.070 0.122 0.000 2.352 189 H HA 0.045 4.601 4.556 -0.001 0.000 0.299 189 H C 0.362 175.799 175.328 0.182 0.000 1.097 189 H CA 1.819 57.944 56.048 0.128 0.000 1.311 189 H CB -0.031 29.870 29.762 0.233 0.000 1.377 189 H HN 0.456 nan 8.280 nan 0.000 0.504 190 I N -2.964 117.805 120.570 0.332 0.000 3.042 190 I HA 0.782 4.952 4.170 -0.001 0.000 0.310 190 I C -1.224 175.028 176.117 0.226 0.000 1.117 190 I CA -1.607 59.900 61.300 0.345 0.000 1.003 190 I CB 2.740 40.990 38.000 0.417 0.000 1.228 190 I HN -0.071 nan 8.210 nan 0.000 0.443 191 A N 2.042 125.009 122.820 0.245 0.000 2.408 191 A HA 0.687 5.006 4.320 -0.001 0.000 0.295 191 A C -0.168 177.640 177.584 0.372 0.000 1.040 191 A CA -0.171 51.973 52.037 0.178 0.000 0.707 191 A CB 1.305 20.245 19.000 -0.100 0.000 1.235 191 A HN 0.901 nan 8.150 nan 0.000 0.418 192 T N 0.028 114.741 114.554 0.265 0.000 3.415 192 T HA 0.470 4.819 4.350 -0.001 0.000 0.282 192 T C 0.917 175.762 174.700 0.242 0.000 1.007 192 T CA 0.564 62.811 62.100 0.244 0.000 0.958 192 T CB -0.917 67.987 68.868 0.059 0.000 1.171 192 T HN 0.988 nan 8.240 nan 0.000 0.500 193 M N -1.009 118.747 119.600 0.261 0.000 6.502 193 M HA -0.198 4.281 4.480 -0.001 0.000 0.144 193 M C -0.321 176.086 176.300 0.179 0.000 0.543 193 M CA 1.760 57.159 55.300 0.166 0.000 1.170 193 M CB -1.239 31.474 32.600 0.188 0.000 1.070 193 M HN 0.416 nan 8.290 nan 0.000 0.257 194 E N 0.130 120.451 120.200 0.203 0.000 2.408 194 E HA 0.731 5.081 4.350 -0.001 0.000 0.275 194 E C -0.490 176.213 176.600 0.171 0.000 0.935 194 E CA 0.249 56.806 56.400 0.261 0.000 0.775 194 E CB 2.594 32.419 29.700 0.209 0.000 1.277 194 E HN 0.583 nan 8.360 nan 0.000 0.455 195 G N -0.564 108.334 108.800 0.164 0.000 2.384 195 G HA2 0.499 4.459 3.960 -0.001 0.000 0.300 195 G HA3 0.499 4.459 3.960 -0.001 0.000 0.300 195 G C -1.091 173.880 174.900 0.119 0.000 1.582 195 G CA -0.110 45.055 45.100 0.109 0.000 0.875 195 G HN 0.630 nan 8.290 nan 0.000 0.628 196 G N -1.605 107.242 108.800 0.080 0.000 2.708 196 G HA2 0.742 4.702 3.960 -0.001 0.000 0.289 196 G HA3 0.742 4.702 3.960 -0.001 0.000 0.289 196 G C -1.459 173.448 174.900 0.011 0.000 1.416 196 G CA -0.258 44.887 45.100 0.075 0.000 0.829 196 G HN 1.409 nan 8.290 nan 0.000 0.480 197 C N -0.745 118.548 119.300 -0.011 0.000 3.171 197 C HA 0.617 5.077 4.460 -0.001 0.000 0.336 197 C C -1.006 173.988 174.990 0.007 0.000 1.198 197 C CA -0.533 58.386 59.018 -0.166 0.000 1.319 197 C CB 1.007 28.278 27.740 -0.782 0.000 1.682 197 C HN 0.661 nan 8.230 nan 0.000 0.497 198 I N 2.975 123.553 120.570 0.014 0.000 2.433 198 I HA 0.675 4.845 4.170 -0.001 0.000 0.292 198 I C -0.005 176.187 176.117 0.126 0.000 1.001 198 I CA -0.363 61.002 61.300 0.108 0.000 1.119 198 I CB 1.653 39.708 38.000 0.092 0.000 1.289 198 I HN 0.515 nan 8.210 nan 0.000 0.438 199 V N 1.808 121.843 119.914 0.202 0.000 2.815 199 V HA 0.970 5.089 4.120 -0.001 0.000 0.314 199 V C -0.464 175.731 176.094 0.170 0.000 1.064 199 V CA -0.122 62.299 62.300 0.202 0.000 0.952 199 V CB 1.848 33.836 31.823 0.274 0.000 1.020 199 V HN 0.873 nan 8.190 nan 0.000 0.439 200 T N 0.617 115.271 114.554 0.167 0.000 2.749 200 T HA 0.428 4.777 4.350 -0.001 0.000 0.310 200 T C -0.880 173.937 174.700 0.194 0.000 1.496 200 T CA -0.079 62.113 62.100 0.153 0.000 1.006 200 T CB 2.166 71.121 68.868 0.144 0.000 1.457 200 T HN 0.819 nan 8.240 nan 0.000 0.497 201 D N 0.481 120.970 120.400 0.149 0.000 2.441 201 D HA 0.182 4.821 4.640 -0.001 0.000 0.210 201 D C -0.156 176.288 176.300 0.241 0.000 1.102 201 D CA 0.006 54.074 54.000 0.115 0.000 0.840 201 D CB 0.460 41.265 40.800 0.008 0.000 0.990 201 D HN 0.504 nan 8.370 nan 0.000 0.505 202 D N 1.649 122.168 120.400 0.198 0.000 2.336 202 D HA -0.034 4.606 4.640 -0.001 0.000 0.249 202 D C 1.089 177.404 176.300 0.026 0.000 1.213 202 D CA 0.085 54.157 54.000 0.120 0.000 0.870 202 D CB 1.399 42.234 40.800 0.059 0.000 1.076 202 D HN 0.073 nan 8.370 nan 0.000 0.483 203 E N 3.180 123.382 120.200 0.002 0.000 2.153 203 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 203 E C 1.382 177.755 176.600 -0.380 0.000 0.988 203 E CA 0.920 57.141 56.400 -0.300 0.000 0.811 203 E CB 0.258 29.881 29.700 -0.128 0.000 0.746 203 E HN 0.633 nan 8.360 nan 0.000 0.466 204 E N 0.177 120.284 120.200 -0.155 0.000 2.047 204 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 204 E C 2.123 178.707 176.600 -0.027 0.000 0.987 204 E CA 0.963 57.319 56.400 -0.075 0.000 0.799 204 E CB 0.030 29.731 29.700 0.001 0.000 0.752 204 E HN 0.285 nan 8.360 nan 0.000 0.449 205 I N 0.953 121.519 120.570 -0.007 0.000 2.163 205 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 205 I C 2.446 178.591 176.117 0.046 0.000 1.085 205 I CA 1.256 62.579 61.300 0.038 0.000 1.347 205 I CB -1.296 36.733 38.000 0.049 0.000 1.044 205 I HN 0.305 nan 8.210 nan 0.000 0.408 206 Y N 2.090 122.266 120.300 -0.206 0.000 2.081 206 Y HA -0.310 4.240 4.550 -0.001 0.000 0.280 206 Y C 2.821 178.683 175.900 -0.064 0.000 1.163 206 Y CA 2.003 59.938 58.100 -0.275 0.000 1.135 206 Y CB -1.121 36.823 38.460 -0.860 0.000 0.970 206 Y HN 0.331 nan 8.280 nan 0.000 0.498 207 H N -0.982 117.906 119.070 -0.303 0.000 2.387 207 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 207 H C 2.395 177.633 175.328 -0.149 0.000 1.090 207 H CA 1.187 57.051 56.048 -0.308 0.000 1.332 207 H CB -0.133 29.532 29.762 -0.161 0.000 1.386 207 H HN 0.330 nan 8.280 nan 0.000 0.516 208 I N 0.701 121.314 120.570 0.073 0.000 2.286 208 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 208 I C 2.051 178.215 176.117 0.078 0.000 1.115 208 I CA 0.965 62.322 61.300 0.095 0.000 1.392 208 I CB -0.106 37.985 38.000 0.152 0.000 1.065 208 I HN 0.219 nan 8.210 nan 0.000 0.418 209 L N -0.066 121.190 121.223 0.056 0.000 2.017 209 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 209 L C 2.476 179.360 176.870 0.022 0.000 1.073 209 L CA 1.330 56.207 54.840 0.062 0.000 0.745 209 L CB -0.530 41.580 42.059 0.085 0.000 0.894 209 L HN 0.241 nan 8.230 nan 0.000 0.432 210 L N -1.074 120.111 121.223 -0.064 0.000 2.131 210 L HA -0.287 4.053 4.340 -0.001 0.000 0.210 210 L C 2.821 179.704 176.870 0.021 0.000 1.092 210 L CA 1.055 55.855 54.840 -0.066 0.000 0.759 210 L CB -0.611 41.323 42.059 -0.208 0.000 0.903 210 L HN 0.499 nan 8.230 nan 0.000 0.435 211 C N 0.866 120.182 119.300 0.026 0.000 2.476 211 C HA -0.080 4.379 4.460 -0.001 0.000 0.278 211 C C 2.695 177.709 174.990 0.040 0.000 1.274 211 C CA 0.586 59.647 59.018 0.072 0.000 1.713 211 C CB -0.581 27.186 27.740 0.045 0.000 2.039 211 C HN 0.577 nan 8.230 nan 0.000 0.484 212 I N -0.148 120.440 120.570 0.030 0.000 2.928 212 I HA 0.035 4.205 4.170 -0.001 0.000 0.266 212 I C 2.507 178.656 176.117 0.053 0.000 1.234 212 I CA 1.267 62.586 61.300 0.030 0.000 1.483 212 I CB -0.767 37.292 38.000 0.099 0.000 1.097 212 I HN 0.296 nan 8.210 nan 0.000 0.455 213 R N 2.325 122.845 120.500 0.035 0.000 2.148 213 R HA 0.108 4.448 4.340 -0.001 0.000 0.227 213 R C 0.584 176.822 176.300 -0.103 0.000 1.103 213 R CA 1.097 57.203 56.100 0.010 0.000 0.983 213 R CB 0.087 30.399 30.300 0.021 0.000 0.874 213 R HN 0.496 nan 8.270 nan 0.000 0.451 214 A N 0.358 123.075 122.820 -0.171 0.000 2.815 214 A HA 0.346 4.665 4.320 -0.001 0.000 0.318 214 A C -0.808 176.352 177.584 -0.707 0.000 1.186 214 A CA -0.649 51.111 52.037 -0.462 0.000 0.754 214 A CB 0.218 19.082 19.000 -0.228 0.000 1.151 214 A HN 0.586 nan 8.150 nan 0.000 0.452 215 H N 0.756 119.546 119.070 -0.468 0.000 3.612 215 H HA -0.270 4.286 4.556 -0.001 0.000 0.212 215 H C 1.441 176.670 175.328 -0.165 0.000 1.041 215 H CA 1.784 57.576 56.048 -0.426 0.000 1.205 215 H CB -1.441 27.933 29.762 -0.646 0.000 1.159 215 H HN 2.113 nan 8.280 nan 0.000 0.323 216 G N -0.102 108.685 108.800 -0.022 0.000 2.153 216 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.252 216 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.252 216 G C 0.220 175.326 174.900 0.344 0.000 0.994 216 G CA 1.010 46.163 45.100 0.088 0.000 0.698 216 G HN 0.666 nan 8.290 nan 0.000 0.521 217 W N -0.313 121.132 121.300 0.241 0.000 2.353 217 W HA 0.741 5.400 4.660 -0.001 0.000 0.377 217 W C 1.014 177.536 176.519 0.005 0.000 1.375 217 W CA -0.361 57.043 57.345 0.098 0.000 1.503 217 W CB -0.124 29.364 29.460 0.046 0.000 1.345 217 W HN 0.504 nan 8.180 nan 0.000 0.683 218 T N -2.091 112.532 114.554 0.115 0.000 3.105 218 T HA 0.200 4.549 4.350 -0.001 0.000 0.253 218 T C 1.339 175.931 174.700 -0.181 0.000 1.047 218 T CA -0.171 61.914 62.100 -0.026 0.000 0.944 218 T CB -0.141 68.674 68.868 -0.089 0.000 1.016 218 T HN 0.488 nan 8.240 nan 0.000 0.544 219 R N 1.761 121.964 120.500 -0.496 0.000 2.105 219 R HA -0.043 4.297 4.340 -0.001 0.000 0.239 219 R C 1.170 177.343 176.300 -0.212 0.000 1.135 219 R CA 1.809 57.573 56.100 -0.560 0.000 0.967 219 R CB -0.369 29.245 30.300 -1.144 0.000 0.861 219 R HN 0.559 nan 8.270 nan 0.000 0.442 220 N N -0.249 118.437 118.700 -0.024 0.000 2.270 220 N HA 0.131 4.871 4.740 -0.001 0.000 0.198 220 N C -0.364 175.105 175.510 -0.068 0.000 1.117 220 N CA -0.211 52.848 53.050 0.015 0.000 0.845 220 N CB 0.460 39.024 38.487 0.128 0.000 0.980 220 N HN -0.002 nan 8.380 nan 0.000 0.486 221 L N 1.767 122.923 121.223 -0.112 0.000 2.375 221 L HA 0.428 4.767 4.340 -0.001 0.000 0.271 221 L C -1.946 174.806 176.870 -0.197 0.000 1.107 221 L CA -1.956 52.756 54.840 -0.213 0.000 0.806 221 L CB 0.726 42.672 42.059 -0.188 0.000 1.146 221 L HN -0.099 nan 8.230 nan 0.000 0.447 222 P HA 0.086 nan 4.420 nan 0.000 0.274 222 P C -0.067 177.158 177.300 -0.126 0.000 1.246 222 P CA -0.566 62.447 63.100 -0.146 0.000 0.795 222 P CB 1.040 32.671 31.700 -0.116 0.000 1.006 223 K N 1.122 121.476 120.400 -0.077 0.000 2.074 223 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 223 K C 0.466 177.036 176.600 -0.049 0.000 1.048 223 K CA 1.616 57.866 56.287 -0.061 0.000 0.926 223 K CB -0.107 32.368 32.500 -0.041 0.000 0.713 223 K HN 0.360 nan 8.250 nan 0.000 0.444 224 K N 1.416 121.797 120.400 -0.032 0.000 2.265 224 K HA 0.207 4.527 4.320 -0.001 0.000 0.267 224 K C -1.037 175.556 176.600 -0.013 0.000 0.994 224 K CA -0.754 55.530 56.287 -0.004 0.000 0.860 224 K CB 1.362 33.878 32.500 0.027 0.000 1.099 224 K HN 0.301 nan 8.250 nan 0.000 0.448 225 N N 0.210 118.903 118.700 -0.011 0.000 2.708 225 N HA 0.199 4.939 4.740 -0.001 0.000 0.257 225 N C -0.289 175.303 175.510 0.136 0.000 1.373 225 N CA -0.956 52.080 53.050 -0.023 0.000 0.843 225 N CB 0.903 39.201 38.487 -0.315 0.000 1.503 225 N HN -0.026 nan 8.380 nan 0.000 0.504 226 K N 0.003 120.618 120.400 0.358 0.000 2.504 226 K HA 0.169 4.489 4.320 -0.001 0.000 0.195 226 K C 0.880 177.552 176.600 0.120 0.000 1.036 226 K CA 0.390 56.794 56.287 0.195 0.000 0.984 226 K CB -0.437 32.161 32.500 0.164 0.000 0.788 226 K HN 0.515 nan 8.250 nan 0.000 0.488 227 V N -0.234 119.736 119.914 0.092 0.000 2.492 227 V HA -0.061 4.059 4.120 -0.001 0.000 0.241 227 V C 1.739 177.856 176.094 0.038 0.000 1.041 227 V CA 1.865 64.201 62.300 0.060 0.000 1.057 227 V CB -0.041 31.806 31.823 0.040 0.000 0.711 227 V HN 0.424 nan 8.190 nan 0.000 0.468 228 T N -3.469 111.095 114.554 0.017 0.000 3.040 228 T HA 0.473 4.823 4.350 -0.001 0.000 0.266 228 T C 1.393 176.099 174.700 0.009 0.000 1.005 228 T CA 1.107 63.212 62.100 0.009 0.000 0.906 228 T CB 0.951 69.814 68.868 -0.009 0.000 1.082 228 T HN 0.821 nan 8.240 nan 0.000 0.531 229 G N 1.599 110.410 108.800 0.019 0.000 5.306 229 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.318 229 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.318 229 G C -0.100 174.804 174.900 0.008 0.000 1.413 229 G CA 0.135 45.248 45.100 0.022 0.000 0.981 229 G HN 1.065 nan 8.290 nan 0.000 0.788 230 V N 1.995 121.908 119.914 -0.002 0.000 2.525 230 V HA 0.508 4.628 4.120 -0.001 0.000 0.299 230 V C 0.177 176.257 176.094 -0.024 0.000 1.034 230 V CA -0.862 61.431 62.300 -0.012 0.000 0.863 230 V CB 1.696 33.516 31.823 -0.005 0.000 0.999 230 V HN 0.572 nan 8.190 nan 0.000 0.423 231 K N 1.926 122.303 120.400 -0.039 0.000 2.295 231 K HA 0.392 4.712 4.320 -0.001 0.000 0.270 231 K C 0.563 177.136 176.600 -0.045 0.000 1.011 231 K CA 0.025 56.281 56.287 -0.052 0.000 0.953 231 K CB 1.014 33.469 32.500 -0.075 0.000 0.956 231 K HN 0.755 nan 8.250 nan 0.000 0.477 232 S N 0.828 116.499 115.700 -0.047 0.000 2.603 232 S HA 0.033 4.503 4.470 -0.001 0.000 0.268 232 S C 0.391 174.963 174.600 -0.047 0.000 1.317 232 S CA -0.491 57.685 58.200 -0.039 0.000 1.012 232 S CB 0.751 63.931 63.200 -0.033 0.000 0.926 232 S HN 0.500 nan 8.310 nan 0.000 0.539 233 D N 0.714 121.091 120.400 -0.038 0.000 2.333 233 D HA 0.062 4.702 4.640 -0.001 0.000 0.208 233 D C -0.107 176.169 176.300 -0.040 0.000 0.984 233 D CA 0.530 54.506 54.000 -0.040 0.000 0.873 233 D CB -0.129 40.652 40.800 -0.032 0.000 0.935 233 D HN 0.709 nan 8.370 nan 0.000 0.521 234 D N 0.855 121.236 120.400 -0.032 0.000 2.352 234 D HA 0.014 4.653 4.640 -0.001 0.000 0.245 234 D C 1.062 177.348 176.300 -0.023 0.000 1.224 234 D CA -0.023 53.968 54.000 -0.016 0.000 0.879 234 D CB 0.847 41.646 40.800 -0.002 0.000 1.057 234 D HN -0.063 nan 8.370 nan 0.000 0.491 235 Q N 2.843 122.621 119.800 -0.036 0.000 2.124 235 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 235 Q C 1.647 177.594 176.000 -0.089 0.000 0.977 235 Q CA 0.930 56.679 55.803 -0.090 0.000 0.850 235 Q CB -0.393 28.280 28.738 -0.108 0.000 0.901 235 Q HN 0.598 nan 8.270 nan 0.000 0.429 236 F N 1.860 121.715 119.950 -0.159 0.000 2.192 236 F HA -0.250 4.276 4.527 -0.001 0.000 0.301 236 F C 2.197 177.900 175.800 -0.161 0.000 1.079 236 F CA 1.601 59.500 58.000 -0.167 0.000 1.303 236 F CB 0.125 39.055 39.000 -0.117 0.000 1.024 236 F HN 0.123 nan 8.300 nan 0.000 0.494 237 E N -0.136 120.099 120.200 0.058 0.000 2.076 237 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 237 E C 1.595 178.124 176.600 -0.118 0.000 0.979 237 E CA 0.987 57.383 56.400 -0.007 0.000 0.807 237 E CB 0.007 29.715 29.700 0.012 0.000 0.761 237 E HN 0.443 nan 8.360 nan 0.000 0.454 238 E N 0.307 120.414 120.200 -0.156 0.000 2.479 238 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 238 E C 1.612 178.009 176.600 -0.339 0.000 1.049 238 E CA -0.055 56.216 56.400 -0.216 0.000 0.870 238 E CB 0.499 30.087 29.700 -0.187 0.000 0.944 238 E HN 0.039 nan 8.360 nan 0.000 0.492 239 S N 0.374 115.827 115.700 -0.413 0.000 2.354 239 S HA -0.110 4.360 4.470 -0.001 0.000 0.219 239 S C 0.484 174.738 174.600 -0.577 0.000 1.035 239 S CA 0.990 58.809 58.200 -0.635 0.000 1.037 239 S CB 0.054 62.730 63.200 -0.874 0.000 0.956 239 S HN 0.120 nan 8.310 nan 0.000 0.428 240 F N 1.877 121.553 119.950 -0.457 0.000 2.449 240 F HA 0.546 5.072 4.527 -0.001 0.000 0.329 240 F C -0.223 175.133 175.800 -0.740 0.000 1.245 240 F CA -1.073 56.557 58.000 -0.617 0.000 1.193 240 F CB 0.453 39.224 39.000 -0.383 0.000 1.425 240 F HN 0.080 nan 8.300 nan 0.000 0.544 241 K N 1.715 121.831 120.400 -0.474 0.000 2.265 241 K HA 0.593 4.913 4.320 -0.001 0.000 0.267 241 K C -1.372 175.022 176.600 -0.344 0.000 0.994 241 K CA -0.113 55.988 56.287 -0.310 0.000 0.860 241 K CB 0.728 33.125 32.500 -0.171 0.000 1.099 241 K HN 0.183 nan 8.250 nan 0.000 0.448 242 F N 4.739 124.746 119.950 0.094 0.000 2.402 242 F HA 0.197 4.724 4.527 -0.001 0.000 0.355 242 F C 0.990 176.802 175.800 0.020 0.000 1.123 242 F CA -0.794 57.250 58.000 0.073 0.000 1.021 242 F CB 1.660 40.681 39.000 0.034 0.000 1.160 242 F HN 0.397 nan 8.300 nan 0.000 0.451 243 V N 1.265 121.289 119.914 0.183 0.000 3.562 243 V HA 0.456 4.575 4.120 -0.001 0.000 0.270 243 V C -0.158 175.919 176.094 -0.029 0.000 1.418 243 V CA 0.041 62.380 62.300 0.064 0.000 1.033 243 V CB 0.178 32.027 31.823 0.044 0.000 0.820 243 V HN 0.555 nan 8.190 nan 0.000 0.441 244 L N 1.335 122.500 121.223 -0.097 0.000 2.422 244 L HA 0.602 4.942 4.340 -0.001 0.000 0.264 244 L C -2.803 173.847 176.870 -0.367 0.000 0.984 244 L CA -1.767 52.870 54.840 -0.338 0.000 0.819 244 L CB 2.942 44.741 42.059 -0.434 0.000 1.330 244 L HN -0.051 nan 8.230 nan 0.000 0.410 245 P HA 0.160 nan 4.420 nan 0.000 0.268 245 P C -0.167 176.887 177.300 -0.410 0.000 1.485 245 P CA 0.065 62.952 63.100 -0.355 0.000 1.102 245 P CB 0.616 32.194 31.700 -0.203 0.000 1.501 246 G N 1.752 110.316 108.800 -0.392 0.000 3.008 246 G HA2 0.649 4.609 3.960 -0.001 0.000 0.181 246 G HA3 0.649 4.609 3.960 -0.001 0.000 0.181 246 G C -1.352 173.128 174.900 -0.700 0.000 1.309 246 G CA -0.433 44.430 45.100 -0.396 0.000 1.009 246 G HN 0.291 nan 8.290 nan 0.000 0.584 247 Y N -1.767 118.459 120.300 -0.123 0.000 2.715 247 Y HA 0.488 5.038 4.550 -0.001 0.000 0.331 247 Y C -0.368 175.351 175.900 -0.302 0.000 1.197 247 Y CA -1.067 56.939 58.100 -0.157 0.000 1.079 247 Y CB 1.914 40.322 38.460 -0.087 0.000 1.298 247 Y HN 0.438 nan 8.280 nan 0.000 0.477 248 N N 0.947 119.564 118.700 -0.138 0.000 2.564 248 N HA 0.337 5.076 4.740 -0.001 0.000 0.248 248 N C -1.074 174.363 175.510 -0.121 0.000 0.986 248 N CA -0.441 52.396 53.050 -0.355 0.000 0.921 248 N CB 1.134 39.332 38.487 -0.482 0.000 1.136 248 N HN 0.547 nan 8.380 nan 0.000 0.509 249 V N 1.107 120.973 119.914 -0.081 0.000 2.838 249 V HA 0.514 4.633 4.120 -0.001 0.000 0.363 249 V C 0.502 176.579 176.094 -0.027 0.000 1.324 249 V CA -0.777 61.498 62.300 -0.042 0.000 1.220 249 V CB -0.741 31.056 31.823 -0.043 0.000 1.328 249 V HN 0.329 nan 8.190 nan 0.000 0.595 250 R N 2.437 122.913 120.500 -0.040 0.000 2.643 250 R HA 0.402 4.742 4.340 -0.001 0.000 0.270 250 R C -2.282 174.033 176.300 0.024 0.000 1.061 250 R CA -1.071 55.029 56.100 0.001 0.000 1.107 250 R CB 0.572 30.877 30.300 0.009 0.000 0.999 250 R HN 0.378 nan 8.270 nan 0.000 0.460 251 P HA 0.218 nan 4.420 nan 0.000 0.284 251 P C -0.576 176.756 177.300 0.054 0.000 1.287 251 P CA -0.550 62.574 63.100 0.039 0.000 0.824 251 P CB 0.715 32.430 31.700 0.025 0.000 1.180 252 L N 0.322 121.577 121.223 0.053 0.000 2.399 252 L HA 0.210 4.549 4.340 -0.001 0.000 0.266 252 L C 2.036 178.951 176.870 0.074 0.000 1.114 252 L CA -0.238 54.649 54.840 0.079 0.000 0.804 252 L CB 0.370 42.477 42.059 0.081 0.000 1.146 252 L HN 0.409 nan 8.230 nan 0.000 0.451 253 E N 1.292 121.561 120.200 0.115 0.000 2.160 253 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 253 E C 1.929 178.553 176.600 0.039 0.000 0.991 253 E CA 1.729 58.197 56.400 0.112 0.000 0.810 253 E CB 0.061 29.847 29.700 0.143 0.000 0.742 253 E HN 0.555 nan 8.360 nan 0.000 0.466 254 M N -0.585 119.036 119.600 0.034 0.000 2.159 254 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 254 M C 2.293 178.522 176.300 -0.118 0.000 1.063 254 M CA 1.382 56.649 55.300 -0.055 0.000 1.110 254 M CB -0.047 32.557 32.600 0.007 0.000 1.374 254 M HN 0.042 nan 8.290 nan 0.000 0.411 255 S N 0.218 115.876 115.700 -0.069 0.000 2.382 255 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 255 S C 1.924 176.370 174.600 -0.257 0.000 1.027 255 S CA 1.398 59.530 58.200 -0.114 0.000 0.991 255 S CB -0.670 62.496 63.200 -0.058 0.000 0.823 255 S HN 0.698 nan 8.310 nan 0.000 0.469 256 G N 1.080 109.749 108.800 -0.218 0.000 2.408 256 G HA2 0.004 3.964 3.960 -0.001 0.000 0.217 256 G HA3 0.004 3.964 3.960 -0.001 0.000 0.217 256 G C 1.535 176.327 174.900 -0.181 0.000 1.150 256 G CA 0.828 45.762 45.100 -0.276 0.000 0.776 256 G HN 0.561 nan 8.290 nan 0.000 0.542 257 A N 0.840 123.539 122.820 -0.201 0.000 1.873 257 A HA 0.071 4.391 4.320 -0.001 0.000 0.215 257 A C 2.385 179.798 177.584 -0.284 0.000 1.186 257 A CA 1.241 53.074 52.037 -0.340 0.000 0.616 257 A CB -0.370 18.188 19.000 -0.737 0.000 0.823 257 A HN 0.350 nan 8.150 nan 0.000 0.442 258 I N -0.146 120.226 120.570 -0.331 0.000 2.226 258 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 258 I C 2.694 178.682 176.117 -0.215 0.000 1.100 258 I CA 1.185 62.253 61.300 -0.387 0.000 1.374 258 I CB -0.591 37.139 38.000 -0.449 0.000 1.057 258 I HN 0.394 nan 8.210 nan 0.000 0.413 259 G N 0.970 109.641 108.800 -0.215 0.000 2.442 259 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 259 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 259 G C 1.700 176.767 174.900 0.277 0.000 1.141 259 G CA 0.682 45.740 45.100 -0.071 0.000 0.763 259 G HN 0.338 nan 8.290 nan 0.000 0.554 260 I N 0.424 121.129 120.570 0.225 0.000 2.286 260 I HA -0.115 4.054 4.170 -0.001 0.000 0.248 260 I C 2.682 178.853 176.117 0.090 0.000 1.115 260 I CA 0.938 62.381 61.300 0.237 0.000 1.392 260 I CB -0.014 38.091 38.000 0.175 0.000 1.065 260 I HN 0.071 nan 8.210 nan 0.000 0.418 261 E N 0.381 120.586 120.200 0.008 0.000 2.072 261 E HA -0.181 4.169 4.350 -0.001 0.000 0.190 261 E C 2.206 178.790 176.600 -0.027 0.000 0.982 261 E CA 0.920 57.295 56.400 -0.042 0.000 0.803 261 E CB -0.328 29.302 29.700 -0.116 0.000 0.755 261 E HN 0.479 nan 8.360 nan 0.000 0.453 262 Q N 0.445 120.260 119.800 0.025 0.000 2.096 262 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 262 Q C 2.537 178.545 176.000 0.014 0.000 0.982 262 Q CA 0.798 56.649 55.803 0.080 0.000 0.850 262 Q CB -0.388 28.483 28.738 0.221 0.000 0.901 262 Q HN 0.340 nan 8.270 nan 0.000 0.422 263 L N 0.607 121.869 121.223 0.066 0.000 2.127 263 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 263 L C 2.278 179.071 176.870 -0.127 0.000 1.089 263 L CA 1.297 56.118 54.840 -0.031 0.000 0.757 263 L CB -0.353 41.681 42.059 -0.043 0.000 0.899 263 L HN 0.207 nan 8.230 nan 0.000 0.434 264 K N 0.117 120.450 120.400 -0.111 0.000 2.148 264 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 264 K C 1.965 178.437 176.600 -0.213 0.000 1.050 264 K CA 1.033 57.237 56.287 -0.139 0.000 0.942 264 K CB -0.025 32.417 32.500 -0.097 0.000 0.724 264 K HN 0.239 nan 8.250 nan 0.000 0.446 265 K N 0.586 120.786 120.400 -0.333 0.000 2.314 265 K HA 0.018 4.338 4.320 -0.001 0.000 0.198 265 K C 1.801 177.941 176.600 -0.767 0.000 1.045 265 K CA 0.044 55.962 56.287 -0.615 0.000 0.988 265 K CB 0.041 31.956 32.500 -0.975 0.000 0.783 265 K HN -0.032 nan 8.250 nan 0.000 0.484 266 L N 2.124 123.060 121.223 -0.480 0.000 2.034 266 L HA -0.208 4.132 4.340 -0.001 0.000 0.217 266 L C -1.267 175.575 176.870 -0.047 0.000 1.077 266 L CA 2.161 56.892 54.840 -0.181 0.000 0.769 266 L CB -0.871 41.167 42.059 -0.034 0.000 0.890 266 L HN 0.064 nan 8.230 nan 0.000 0.435 267 P HA -0.189 nan 4.420 nan 0.000 0.215 267 P C 1.550 178.871 177.300 0.035 0.000 1.153 267 P CA 1.619 64.706 63.100 -0.021 0.000 0.853 267 P CB -0.143 31.521 31.700 -0.060 0.000 0.788 268 R N -1.476 119.020 120.500 -0.007 0.000 2.092 268 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 268 R C 2.057 178.500 176.300 0.239 0.000 1.119 268 R CA 1.181 57.326 56.100 0.075 0.000 0.970 268 R CB -0.542 29.772 30.300 0.024 0.000 0.864 268 R HN 0.049 nan 8.270 nan 0.000 0.440 269 F N 0.745 120.739 119.950 0.073 0.000 2.134 269 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 269 F C 2.142 178.014 175.800 0.119 0.000 1.097 269 F CA 0.712 58.765 58.000 0.089 0.000 1.264 269 F CB -0.601 38.463 39.000 0.107 0.000 1.001 269 F HN 0.014 nan 8.300 nan 0.000 0.479 270 I N -0.499 120.267 120.570 0.325 0.000 2.315 270 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 270 I C 2.514 178.765 176.117 0.223 0.000 1.117 270 I CA 0.905 62.363 61.300 0.263 0.000 1.404 270 I CB -1.645 36.475 38.000 0.200 0.000 1.071 270 I HN -0.035 nan 8.210 nan 0.000 0.419 271 S N 0.338 116.149 115.700 0.185 0.000 2.359 271 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 271 S C 2.272 176.968 174.600 0.160 0.000 1.035 271 S CA 1.459 59.754 58.200 0.158 0.000 1.018 271 S CB -0.356 62.918 63.200 0.124 0.000 0.876 271 S HN 0.269 nan 8.310 nan 0.000 0.448 272 V N 1.856 121.866 119.914 0.159 0.000 2.295 272 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 272 V C 2.457 178.616 176.094 0.108 0.000 1.049 272 V CA 1.719 64.089 62.300 0.117 0.000 1.024 272 V CB -0.643 31.238 31.823 0.097 0.000 0.648 272 V HN 0.369 nan 8.190 nan 0.000 0.447 273 R N -0.222 120.361 120.500 0.139 0.000 2.083 273 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 273 R C 2.554 178.966 176.300 0.187 0.000 1.137 273 R CA 1.706 57.894 56.100 0.147 0.000 0.951 273 R CB -0.355 30.060 30.300 0.192 0.000 0.851 273 R HN 0.475 nan 8.270 nan 0.000 0.434 274 R N 0.370 121.008 120.500 0.231 0.000 2.092 274 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 274 R C 2.206 178.582 176.300 0.128 0.000 1.119 274 R CA 1.243 57.472 56.100 0.215 0.000 0.970 274 R CB -0.118 30.357 30.300 0.292 0.000 0.864 274 R HN 0.060 nan 8.270 nan 0.000 0.440 275 K N 0.505 120.998 120.400 0.154 0.000 2.148 275 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 275 K C 1.602 178.335 176.600 0.221 0.000 1.050 275 K CA 1.154 57.553 56.287 0.186 0.000 0.942 275 K CB 0.123 32.752 32.500 0.215 0.000 0.724 275 K HN 0.063 nan 8.250 nan 0.000 0.446 276 N N 0.531 119.328 118.700 0.161 0.000 2.188 276 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 276 N C 1.551 177.199 175.510 0.230 0.000 1.018 276 N CA 1.321 54.487 53.050 0.194 0.000 0.858 276 N CB -0.284 38.324 38.487 0.202 0.000 0.989 276 N HN 0.277 nan 8.380 nan 0.000 0.426 277 A N 1.068 123.938 122.820 0.083 0.000 1.969 277 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 277 A C 2.132 179.603 177.584 -0.190 0.000 1.169 277 A CA 1.501 53.370 52.037 -0.280 0.000 0.635 277 A CB -0.471 17.734 19.000 -1.325 0.000 0.810 277 A HN 0.463 nan 8.150 nan 0.000 0.445 278 E N -1.594 118.596 120.200 -0.016 0.000 2.047 278 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 278 E C 1.856 178.524 176.600 0.112 0.000 0.987 278 E CA 1.432 57.865 56.400 0.056 0.000 0.799 278 E CB -0.370 29.402 29.700 0.119 0.000 0.752 278 E HN 0.656 nan 8.360 nan 0.000 0.449 279 Y N 0.307 120.661 120.300 0.089 0.000 2.145 279 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 279 Y C 1.986 177.932 175.900 0.076 0.000 1.145 279 Y CA 1.854 60.022 58.100 0.113 0.000 1.148 279 Y CB -0.657 37.976 38.460 0.288 0.000 0.981 279 Y HN 0.200 nan 8.280 nan 0.000 0.507 280 F N 0.267 120.159 119.950 -0.096 0.000 2.065 280 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 280 F C 1.964 177.697 175.800 -0.110 0.000 1.112 280 F CA 1.987 59.842 58.000 -0.241 0.000 1.212 280 F CB -0.819 37.654 39.000 -0.878 0.000 0.975 280 F HN 0.048 nan 8.300 nan 0.000 0.476 281 L N 0.077 121.137 121.223 -0.271 0.000 2.046 281 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 281 L C 2.255 179.000 176.870 -0.208 0.000 1.077 281 L CA 1.883 56.570 54.840 -0.254 0.000 0.747 281 L CB -0.920 41.096 42.059 -0.072 0.000 0.896 281 L HN 0.235 nan 8.230 nan 0.000 0.432 282 D N 0.090 120.377 120.400 -0.189 0.000 2.144 282 D HA -0.187 4.452 4.640 -0.001 0.000 0.200 282 D C 2.102 178.229 176.300 -0.289 0.000 0.978 282 D CA 1.278 55.163 54.000 -0.192 0.000 0.833 282 D CB 0.147 40.847 40.800 -0.166 0.000 0.961 282 D HN 0.051 nan 8.370 nan 0.000 0.470 283 K N -0.980 119.172 120.400 -0.413 0.000 2.228 283 K HA -0.033 4.287 4.320 -0.001 0.000 0.202 283 K C 0.880 177.143 176.600 -0.560 0.000 1.051 283 K CA 0.569 56.556 56.287 -0.500 0.000 0.960 283 K CB 0.000 32.146 32.500 -0.590 0.000 0.743 283 K HN 0.297 nan 8.250 nan 0.000 0.458 284 F N 1.346 121.054 119.950 -0.404 0.000 2.661 284 F HA 0.092 4.618 4.527 -0.001 0.000 0.306 284 F C 1.847 177.537 175.800 -0.184 0.000 1.094 284 F CA -0.293 57.536 58.000 -0.286 0.000 1.254 284 F CB 0.365 39.067 39.000 -0.497 0.000 1.040 284 F HN -0.114 nan 8.300 nan 0.000 0.562 285 K N 0.095 120.454 120.400 -0.068 0.000 2.103 285 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 285 K C -0.053 176.551 176.600 0.007 0.000 1.048 285 K CA 1.903 58.175 56.287 -0.025 0.000 0.930 285 K CB -0.290 32.187 32.500 -0.039 0.000 0.716 285 K HN 0.178 nan 8.250 nan 0.000 0.444 286 D N 1.203 121.587 120.400 -0.026 0.000 2.894 286 D HA 0.041 4.681 4.640 -0.001 0.000 0.273 286 D C -0.402 175.878 176.300 -0.033 0.000 1.328 286 D CA -0.210 53.776 54.000 -0.022 0.000 0.845 286 D CB -0.165 40.603 40.800 -0.052 0.000 1.072 286 D HN 0.261 nan 8.370 nan 0.000 0.484 287 H N 2.334 121.363 119.070 -0.069 0.000 2.928 287 H HA 0.007 4.563 4.556 -0.001 0.000 0.338 287 H C -1.335 173.932 175.328 -0.102 0.000 1.047 287 H CA -0.596 55.378 56.048 -0.122 0.000 1.435 287 H CB 1.674 31.390 29.762 -0.076 0.000 1.428 287 H HN 0.011 nan 8.280 nan 0.000 0.590 288 P HA -0.117 nan 4.420 nan 0.000 0.223 288 P C 0.128 177.543 177.300 0.192 0.000 1.151 288 P CA 1.321 64.394 63.100 -0.045 0.000 0.787 288 P CB 0.032 31.683 31.700 -0.082 0.000 0.788 289 Y N -2.856 117.654 120.300 0.350 0.000 2.728 289 Y HA 0.539 5.088 4.550 -0.001 0.000 0.256 289 Y C -0.083 175.940 175.900 0.206 0.000 1.112 289 Y CA -1.043 57.203 58.100 0.243 0.000 1.240 289 Y CB -0.339 38.219 38.460 0.164 0.000 1.337 289 Y HN -0.308 nan 8.280 nan 0.000 0.559 290 L N 2.002 123.308 121.223 0.139 0.000 2.410 290 L HA 0.510 4.849 4.340 -0.001 0.000 0.270 290 L C -1.001 175.960 176.870 0.151 0.000 0.983 290 L CA -0.884 53.974 54.840 0.030 0.000 0.822 290 L CB 2.059 43.862 42.059 -0.428 0.000 1.285 290 L HN 0.017 nan 8.230 nan 0.000 0.409 291 D N 1.686 122.217 120.400 0.219 0.000 2.193 291 D HA 0.499 5.139 4.640 -0.001 0.000 0.249 291 D C -0.175 176.282 176.300 0.262 0.000 1.034 291 D CA -0.106 54.022 54.000 0.213 0.000 0.902 291 D CB 2.888 43.797 40.800 0.183 0.000 1.182 291 D HN 0.268 nan 8.370 nan 0.000 0.436 292 V N -0.410 119.640 119.914 0.227 0.000 3.267 292 V HA 0.448 4.568 4.120 -0.001 0.000 0.317 292 V C 0.015 176.254 176.094 0.243 0.000 1.131 292 V CA -0.980 61.471 62.300 0.252 0.000 1.031 292 V CB 1.319 33.293 31.823 0.252 0.000 1.159 292 V HN 0.456 nan 8.190 nan 0.000 0.454 293 Q N 0.743 120.726 119.800 0.305 0.000 2.304 293 Q HA 0.245 4.584 4.340 -0.001 0.000 0.260 293 Q C -0.168 175.978 176.000 0.244 0.000 0.965 293 Q CA -0.156 55.780 55.803 0.221 0.000 0.898 293 Q CB 0.883 29.708 28.738 0.146 0.000 1.196 293 Q HN 0.841 nan 8.270 nan 0.000 0.402 294 Q N 3.531 123.412 119.800 0.134 0.000 2.295 294 Q HA 0.064 4.403 4.340 -0.001 0.000 0.259 294 Q C -0.864 175.174 176.000 0.064 0.000 0.976 294 Q CA -0.160 55.717 55.803 0.123 0.000 0.923 294 Q CB 0.889 29.672 28.738 0.074 0.000 1.185 294 Q HN 0.651 nan 8.270 nan 0.000 0.410 295 E N 2.781 123.055 120.200 0.122 0.000 2.360 295 E HA 0.109 4.458 4.350 -0.001 0.000 0.269 295 E C -1.052 175.569 176.600 0.035 0.000 1.022 295 E CA 0.039 56.464 56.400 0.042 0.000 0.887 295 E CB 0.877 30.713 29.700 0.228 0.000 0.990 295 E HN 0.520 nan 8.360 nan 0.000 0.426 296 T N 3.274 117.814 114.554 -0.024 0.000 2.823 296 T HA 0.523 4.873 4.350 -0.001 0.000 0.279 296 T C 0.342 175.113 174.700 0.119 0.000 0.998 296 T CA -0.025 62.091 62.100 0.027 0.000 0.994 296 T CB 1.452 70.262 68.868 -0.097 0.000 0.960 296 T HN 0.876 nan 8.240 nan 0.000 0.448 297 G N 3.221 112.181 108.800 0.266 0.000 2.634 297 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.309 297 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.309 297 G C -0.437 174.566 174.900 0.171 0.000 1.265 297 G CA 0.091 45.360 45.100 0.281 0.000 0.998 297 G HN 0.762 nan 8.290 nan 0.000 0.551 298 E N 0.678 120.976 120.200 0.163 0.000 2.183 298 E HA 0.481 4.830 4.350 -0.001 0.000 0.250 298 E C -0.059 176.598 176.600 0.096 0.000 0.901 298 E CA -0.044 56.447 56.400 0.151 0.000 0.741 298 E CB 1.356 31.148 29.700 0.153 0.000 1.182 298 E HN 0.507 nan 8.360 nan 0.000 0.425 299 S N 1.249 116.947 115.700 -0.003 0.000 2.579 299 S HA 0.026 4.496 4.470 -0.001 0.000 0.275 299 S C 1.142 175.682 174.600 -0.101 0.000 1.345 299 S CA -0.152 57.894 58.200 -0.258 0.000 1.031 299 S CB 0.663 63.338 63.200 -0.875 0.000 0.892 299 S HN 0.513 nan 8.310 nan 0.000 0.529 300 S N 2.549 118.200 115.700 -0.082 0.000 2.577 300 S HA 0.127 4.596 4.470 -0.001 0.000 0.219 300 S C -0.249 174.553 174.600 0.336 0.000 0.962 300 S CA -0.483 57.797 58.200 0.132 0.000 0.921 300 S CB -0.866 62.289 63.200 -0.074 0.000 0.789 300 S HN 0.873 nan 8.310 nan 0.000 0.497 301 W N 1.050 122.435 121.300 0.141 0.000 5.456 301 W HA -0.278 4.381 4.660 -0.001 0.000 0.433 301 W C 0.564 177.045 176.519 -0.064 0.000 1.783 301 W CA -0.073 57.286 57.345 0.024 0.000 0.881 301 W CB -2.287 27.181 29.460 0.013 0.000 2.913 301 W HN 0.486 nan 8.180 nan 0.000 1.117 302 F N 1.254 121.165 119.950 -0.065 0.000 2.186 302 F HA 0.180 4.707 4.527 -0.001 0.000 0.299 302 F C 1.624 177.204 175.800 -0.367 0.000 1.090 302 F CA 2.179 60.036 58.000 -0.239 0.000 1.307 302 F CB 0.132 38.999 39.000 -0.221 0.000 1.019 302 F HN 0.050 nan 8.300 nan 0.000 0.489 303 G N -1.471 107.156 108.800 -0.288 0.000 2.645 303 G HA2 0.413 4.373 3.960 -0.001 0.000 0.292 303 G HA3 0.413 4.373 3.960 -0.001 0.000 0.292 303 G C -1.889 172.730 174.900 -0.468 0.000 1.415 303 G CA -0.884 43.946 45.100 -0.449 0.000 0.785 303 G HN -0.000 nan 8.290 nan 0.000 0.483 304 F N 2.147 122.007 119.950 -0.150 0.000 2.347 304 F HA 0.446 4.972 4.527 -0.001 0.000 0.366 304 F C 1.032 176.570 175.800 -0.437 0.000 1.107 304 F CA -0.835 56.857 58.000 -0.513 0.000 1.058 304 F CB 1.992 40.283 39.000 -1.183 0.000 1.236 304 F HN 0.469 nan 8.300 nan 0.000 0.456 305 S N 2.953 118.604 115.700 -0.083 0.000 2.632 305 S HA 0.709 5.178 4.470 -0.001 0.000 0.271 305 S C -0.911 173.514 174.600 -0.291 0.000 1.260 305 S CA -0.434 57.735 58.200 -0.053 0.000 1.010 305 S CB 1.150 64.386 63.200 0.059 0.000 0.965 305 S HN 0.440 nan 8.310 nan 0.000 0.534 306 F N -0.039 120.028 119.950 0.194 0.000 2.588 306 F HA 0.646 5.173 4.527 -0.001 0.000 0.310 306 F C -0.343 175.537 175.800 0.134 0.000 1.082 306 F CA -1.051 57.026 58.000 0.129 0.000 0.929 306 F CB 2.010 41.043 39.000 0.057 0.000 1.254 306 F HN 0.450 nan 8.300 nan 0.000 0.455 307 I N 3.476 124.262 120.570 0.361 0.000 2.512 307 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 307 I C -0.719 175.570 176.117 0.286 0.000 1.069 307 I CA -0.484 60.990 61.300 0.290 0.000 1.056 307 I CB 2.047 40.222 38.000 0.291 0.000 1.229 307 I HN 0.417 nan 8.210 nan 0.000 0.429 308 I N 6.172 126.890 120.570 0.246 0.000 2.598 308 I HA 0.052 4.221 4.170 -0.001 0.000 0.284 308 I C 0.507 176.822 176.117 0.330 0.000 1.140 308 I CA -0.119 61.330 61.300 0.248 0.000 1.420 308 I CB 0.194 38.281 38.000 0.145 0.000 1.387 308 I HN 0.443 nan 8.210 nan 0.000 0.553 309 K N 5.753 126.330 120.400 0.295 0.000 2.412 309 K HA 0.041 4.360 4.320 -0.001 0.000 0.281 309 K C 0.074 176.830 176.600 0.261 0.000 1.027 309 K CA -0.369 56.072 56.287 0.256 0.000 0.989 309 K CB 0.492 33.117 32.500 0.208 0.000 0.935 309 K HN 0.355 nan 8.250 nan 0.000 0.475 310 K N 2.732 123.277 120.400 0.241 0.000 2.524 310 K HA -0.169 4.151 4.320 -0.001 0.000 0.279 310 K C -0.468 176.212 176.600 0.134 0.000 0.993 310 K CA 0.747 57.158 56.287 0.208 0.000 1.030 310 K CB 0.237 32.771 32.500 0.057 0.000 0.891 310 K HN 0.621 nan 8.250 nan 0.000 0.488 311 D N 1.429 121.901 120.400 0.119 0.000 3.041 311 D HA -0.181 4.458 4.640 -0.001 0.000 0.220 311 D C 0.446 176.788 176.300 0.070 0.000 1.157 311 D CA 1.454 55.500 54.000 0.077 0.000 0.876 311 D CB -1.522 39.314 40.800 0.059 0.000 1.107 311 D HN 0.589 nan 8.370 nan 0.000 0.422 312 S N -0.817 114.934 115.700 0.085 0.000 2.501 312 S HA 0.264 4.733 4.470 -0.001 0.000 0.220 312 S C 1.822 176.422 174.600 0.000 0.000 0.997 312 S CA 1.428 59.668 58.200 0.067 0.000 0.919 312 S CB 0.552 63.827 63.200 0.126 0.000 0.778 312 S HN 1.011 nan 8.310 nan 0.000 0.523 313 G N 0.457 109.256 108.800 -0.002 0.000 2.168 313 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.257 313 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.257 313 G C 0.004 174.856 174.900 -0.080 0.000 0.997 313 G CA 0.342 45.422 45.100 -0.033 0.000 0.708 313 G HN 0.802 nan 8.290 nan 0.000 0.520 314 V N 0.690 120.544 119.914 -0.100 0.000 2.427 314 V HA 0.669 4.789 4.120 -0.001 0.000 0.286 314 V C 0.382 176.421 176.094 -0.092 0.000 1.034 314 V CA -0.816 61.383 62.300 -0.169 0.000 0.893 314 V CB 1.679 33.304 31.823 -0.329 0.000 0.982 314 V HN 0.250 nan 8.190 nan 0.000 0.452 315 I N 4.343 124.860 120.570 -0.088 0.000 2.354 315 I HA 0.441 4.611 4.170 -0.001 0.000 0.292 315 I C 1.402 177.493 176.117 -0.043 0.000 0.989 315 I CA -0.036 61.230 61.300 -0.058 0.000 1.188 315 I CB 1.186 39.155 38.000 -0.051 0.000 1.342 315 I HN 0.547 nan 8.210 nan 0.000 0.457 316 R N 4.777 125.258 120.500 -0.033 0.000 2.136 316 R HA -0.224 4.116 4.340 -0.001 0.000 0.242 316 R C 1.894 178.186 176.300 -0.014 0.000 1.131 316 R CA 1.883 57.975 56.100 -0.014 0.000 0.937 316 R CB -0.029 30.261 30.300 -0.016 0.000 0.863 316 R HN 0.541 nan 8.270 nan 0.000 0.435 317 K N -0.139 120.248 120.400 -0.021 0.000 2.144 317 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 317 K C 2.133 178.723 176.600 -0.017 0.000 1.047 317 K CA 1.711 57.987 56.287 -0.018 0.000 0.927 317 K CB -0.071 32.416 32.500 -0.021 0.000 0.716 317 K HN 0.253 nan 8.250 nan 0.000 0.454 318 Q N 0.485 120.271 119.800 -0.024 0.000 2.050 318 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 318 Q C 2.245 178.237 176.000 -0.013 0.000 0.980 318 Q CA 1.143 56.932 55.803 -0.024 0.000 0.840 318 Q CB -0.427 28.286 28.738 -0.041 0.000 0.898 318 Q HN 0.353 nan 8.270 nan 0.000 0.424 319 L N -0.304 120.914 121.223 -0.008 0.000 2.131 319 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 319 L C 2.327 179.200 176.870 0.006 0.000 1.092 319 L CA 0.644 55.489 54.840 0.008 0.000 0.759 319 L CB -0.550 41.523 42.059 0.022 0.000 0.903 319 L HN 0.050 nan 8.230 nan 0.000 0.435 320 V N 0.007 119.922 119.914 0.002 0.000 2.261 320 V HA -0.327 3.793 4.120 -0.001 0.000 0.246 320 V C 2.494 178.586 176.094 -0.003 0.000 1.047 320 V CA 2.141 64.440 62.300 -0.001 0.000 1.015 320 V CB -0.450 31.370 31.823 -0.006 0.000 0.642 320 V HN 0.501 nan 8.190 nan 0.000 0.446 321 E N 0.180 120.379 120.200 -0.003 0.000 2.077 321 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 321 E C 2.105 178.708 176.600 0.005 0.000 0.989 321 E CA 1.726 58.127 56.400 0.001 0.000 0.800 321 E CB -0.198 29.501 29.700 -0.001 0.000 0.746 321 E HN 0.706 nan 8.360 nan 0.000 0.452 322 N N -0.094 118.608 118.700 0.003 0.000 2.104 322 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 322 N C 2.016 177.525 175.510 -0.002 0.000 1.024 322 N CA 0.933 53.986 53.050 0.004 0.000 0.853 322 N CB -0.037 38.453 38.487 0.006 0.000 1.008 322 N HN 0.161 nan 8.380 nan 0.000 0.424 323 L N 0.794 122.015 121.223 -0.003 0.000 2.056 323 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 323 L C 1.760 178.636 176.870 0.011 0.000 1.078 323 L CA 1.211 56.046 54.840 -0.008 0.000 0.749 323 L CB -0.428 41.626 42.059 -0.009 0.000 0.901 323 L HN 0.214 nan 8.230 nan 0.000 0.433 324 N N -0.995 117.712 118.700 0.012 0.000 2.188 324 N HA -0.199 4.540 4.740 -0.001 0.000 0.184 324 N C 2.020 177.557 175.510 0.045 0.000 1.018 324 N CA 1.156 54.220 53.050 0.024 0.000 0.858 324 N CB -0.055 38.440 38.487 0.012 0.000 0.989 324 N HN 0.145 nan 8.380 nan 0.000 0.426 325 S N 0.712 116.437 115.700 0.040 0.000 2.374 325 S HA -0.134 4.336 4.470 -0.001 0.000 0.227 325 S C 1.884 176.539 174.600 0.091 0.000 1.037 325 S CA 1.355 59.587 58.200 0.054 0.000 1.024 325 S CB -0.230 62.995 63.200 0.042 0.000 0.861 325 S HN 0.424 nan 8.310 nan 0.000 0.456 326 A N -0.334 122.544 122.820 0.097 0.000 2.168 326 A HA 0.423 4.743 4.320 -0.001 0.000 0.215 326 A C 1.674 179.436 177.584 0.296 0.000 1.152 326 A CA 1.094 53.250 52.037 0.198 0.000 0.716 326 A CB -1.093 17.893 19.000 -0.023 0.000 0.794 326 A HN 1.474 nan 8.150 nan 0.000 0.465 327 G N -1.043 107.865 108.800 0.179 0.000 2.149 327 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.235 327 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.235 327 G C -0.049 174.963 174.900 0.186 0.000 1.018 327 G CA 0.202 45.405 45.100 0.171 0.000 0.728 327 G HN 0.483 nan 8.290 nan 0.000 0.508 328 I N 1.022 121.669 120.570 0.129 0.000 2.328 328 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 328 I C 0.668 176.746 176.117 -0.065 0.000 1.012 328 I CA -0.625 60.693 61.300 0.031 0.000 1.195 328 I CB 1.374 39.376 38.000 0.003 0.000 1.350 328 I HN 0.238 nan 8.210 nan 0.000 0.464 329 E N 6.197 126.339 120.200 -0.097 0.000 2.373 329 E HA 0.277 4.627 4.350 -0.001 0.000 0.267 329 E C -0.792 175.706 176.600 -0.169 0.000 1.032 329 E CA -0.386 55.957 56.400 -0.094 0.000 0.889 329 E CB 0.931 30.596 29.700 -0.059 0.000 0.984 329 E HN 0.783 nan 8.360 nan 0.000 0.425 330 C N 2.788 121.995 119.300 -0.155 0.000 3.236 330 C HA 0.808 5.267 4.460 -0.001 0.000 0.312 330 C C -1.160 173.670 174.990 -0.268 0.000 1.374 330 C CA -1.053 57.831 59.018 -0.224 0.000 1.455 330 C CB 1.750 29.414 27.740 -0.128 0.000 1.834 330 C HN 0.704 nan 8.230 nan 0.000 0.460 331 R N 0.405 120.654 120.500 -0.418 0.000 2.739 331 R HA 0.708 5.048 4.340 -0.001 0.000 0.271 331 R C -3.059 173.119 176.300 -0.203 0.000 1.010 331 R CA -1.580 54.308 56.100 -0.354 0.000 0.897 331 R CB 1.625 31.544 30.300 -0.635 0.000 1.236 331 R HN 0.553 nan 8.270 nan 0.000 0.466 332 P HA 0.283 nan 4.420 nan 0.000 0.274 332 P C 0.029 177.471 177.300 0.236 0.000 1.256 332 P CA -0.353 62.796 63.100 0.081 0.000 0.795 332 P CB 0.494 32.242 31.700 0.080 0.000 1.038 333 I N 1.423 122.162 120.570 0.281 0.000 2.349 333 I HA -0.028 4.142 4.170 -0.001 0.000 0.302 333 I C 1.203 177.495 176.117 0.291 0.000 1.180 333 I CA -0.008 61.515 61.300 0.372 0.000 1.405 333 I CB -1.187 36.954 38.000 0.235 0.000 1.474 333 I HN 0.288 nan 8.210 nan 0.000 0.632 334 V N 2.404 122.560 119.914 0.403 0.000 0.690 334 V HA -0.477 3.643 4.120 -0.001 0.000 0.092 334 V C 1.642 177.876 176.094 0.232 0.000 0.781 334 V CA 2.057 64.584 62.300 0.379 0.000 3.099 334 V CB -1.885 30.157 31.823 0.364 0.000 0.189 334 V HN 0.771 nan 8.190 nan 0.000 0.087 335 T N -0.519 114.143 114.554 0.181 0.000 3.007 335 T HA 0.375 4.724 4.350 -0.001 0.000 0.270 335 T C 2.262 177.036 174.700 0.123 0.000 1.107 335 T CA 1.963 64.150 62.100 0.145 0.000 1.118 335 T CB -0.772 68.281 68.868 0.308 0.000 0.889 335 T HN 2.875 nan 8.240 nan 0.000 0.506 336 G N 2.099 110.975 108.800 0.127 0.000 2.552 336 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.265 336 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.265 336 G C -0.239 174.711 174.900 0.084 0.000 1.234 336 G CA -0.069 45.085 45.100 0.089 0.000 0.944 336 G HN 0.831 nan 8.290 nan 0.000 0.568 337 N N 0.949 119.667 118.700 0.030 0.000 2.402 337 N HA 0.340 5.079 4.740 -0.001 0.000 0.259 337 N C 0.959 176.433 175.510 -0.059 0.000 1.167 337 N CA 0.127 53.177 53.050 -0.001 0.000 0.949 337 N CB -0.193 38.271 38.487 -0.038 0.000 1.212 337 N HN 0.532 nan 8.380 nan 0.000 0.493 338 F N 3.419 123.241 119.950 -0.213 0.000 2.307 338 F HA -0.050 4.477 4.527 -0.001 0.000 0.301 338 F C 1.395 176.877 175.800 -0.530 0.000 1.076 338 F CA 0.984 58.760 58.000 -0.373 0.000 1.383 338 F CB 0.138 38.822 39.000 -0.527 0.000 1.055 338 F HN 0.559 nan 8.300 nan 0.000 0.526 339 L N 0.578 121.527 121.223 -0.457 0.000 2.549 339 L HA -0.179 4.160 4.340 -0.001 0.000 0.229 339 L C 2.329 178.939 176.870 -0.434 0.000 1.158 339 L CA 1.140 55.642 54.840 -0.563 0.000 0.842 339 L CB -0.787 41.007 42.059 -0.442 0.000 0.952 339 L HN 0.160 nan 8.230 nan 0.000 0.452 340 K N -0.959 119.217 120.400 -0.372 0.000 2.365 340 K HA -0.048 4.272 4.320 -0.001 0.000 0.199 340 K C 0.302 176.691 176.600 -0.353 0.000 1.045 340 K CA 0.582 56.696 56.287 -0.289 0.000 0.962 340 K CB -0.214 32.157 32.500 -0.215 0.000 0.759 340 K HN 0.249 nan 8.250 nan 0.000 0.469 341 N N 3.156 121.524 118.700 -0.554 0.000 2.971 341 N HA -0.024 4.716 4.740 -0.001 0.000 0.294 341 N C 0.378 175.621 175.510 -0.444 0.000 1.210 341 N CA 0.558 53.270 53.050 -0.563 0.000 1.157 341 N CB 1.057 39.014 38.487 -0.883 0.000 1.450 341 N HN 0.359 nan 8.380 nan 0.000 0.527 342 T N -1.794 112.588 114.554 -0.287 0.000 2.833 342 T HA -0.195 4.155 4.350 -0.001 0.000 0.269 342 T C 1.270 175.867 174.700 -0.173 0.000 1.054 342 T CA 1.152 63.130 62.100 -0.202 0.000 1.135 342 T CB -0.051 68.734 68.868 -0.139 0.000 0.869 342 T HN 0.333 nan 8.240 nan 0.000 0.466 343 D N 1.649 121.959 120.400 -0.151 0.000 2.117 343 D HA -0.078 4.562 4.640 -0.001 0.000 0.197 343 D C 2.033 178.337 176.300 0.007 0.000 0.987 343 D CA 0.715 54.668 54.000 -0.078 0.000 0.829 343 D CB -0.916 39.855 40.800 -0.048 0.000 0.961 343 D HN 0.427 nan 8.370 nan 0.000 0.460 344 V N 0.265 120.175 119.914 -0.006 0.000 2.599 344 V HA -0.007 4.113 4.120 -0.001 0.000 0.245 344 V C 2.594 178.812 176.094 0.207 0.000 1.046 344 V CA 0.570 62.989 62.300 0.198 0.000 1.065 344 V CB -0.379 31.497 31.823 0.089 0.000 0.703 344 V HN 0.154 nan 8.190 nan 0.000 0.464 345 L N 0.835 121.962 121.223 -0.159 0.000 2.191 345 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 345 L C 2.531 179.446 176.870 0.076 0.000 1.103 345 L CA 1.623 56.310 54.840 -0.254 0.000 0.769 345 L CB -0.625 41.093 42.059 -0.568 0.000 0.908 345 L HN 0.477 nan 8.230 nan 0.000 0.438 346 K N -0.459 119.897 120.400 -0.073 0.000 2.360 346 K HA -0.199 4.120 4.320 -0.001 0.000 0.201 346 K C 1.218 177.724 176.600 -0.157 0.000 1.046 346 K CA 1.594 57.779 56.287 -0.170 0.000 0.940 346 K CB -0.371 31.904 32.500 -0.376 0.000 0.748 346 K HN 0.320 nan 8.250 nan 0.000 0.465 347 Y N -0.411 120.046 120.300 0.261 0.000 2.457 347 Y HA 0.266 4.816 4.550 -0.000 0.000 0.263 347 Y C 0.196 176.240 175.900 0.241 0.000 1.164 347 Y CA -0.949 57.276 58.100 0.208 0.000 1.274 347 Y CB 0.258 38.800 38.460 0.138 0.000 1.097 347 Y HN -0.122 nan 8.280 nan 0.000 0.523 348 F N 0.680 120.788 119.950 0.263 0.000 2.403 348 F HA 0.278 4.805 4.527 -0.001 0.000 0.326 348 F C 0.102 176.111 175.800 0.349 0.000 1.081 348 F CA -1.695 56.488 58.000 0.305 0.000 1.041 348 F CB 0.769 39.950 39.000 0.301 0.000 1.234 348 F HN -0.196 nan 8.300 nan 0.000 0.503 349 D N 1.960 122.639 120.400 0.464 0.000 2.472 349 D HA 0.259 4.899 4.640 -0.001 0.000 0.234 349 D C -1.297 175.279 176.300 0.460 0.000 1.088 349 D CA -0.093 54.108 54.000 0.336 0.000 0.882 349 D CB -0.206 40.706 40.800 0.188 0.000 1.037 349 D HN 0.400 nan 8.370 nan 0.000 0.520 350 Y N -0.204 120.261 120.300 0.275 0.000 2.677 350 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 350 Y C -0.890 175.148 175.900 0.230 0.000 1.154 350 Y CA -1.115 57.165 58.100 0.300 0.000 1.070 350 Y CB 1.565 40.330 38.460 0.508 0.000 1.294 350 Y HN 0.116 nan 8.280 nan 0.000 0.475 351 T N 0.438 115.142 114.554 0.250 0.000 2.841 351 T HA 0.665 5.015 4.350 -0.001 0.000 0.296 351 T C -2.097 172.810 174.700 0.345 0.000 1.166 351 T CA -0.582 61.569 62.100 0.086 0.000 1.007 351 T CB 1.657 70.571 68.868 0.076 0.000 1.253 351 T HN 0.690 nan 8.240 nan 0.000 0.511 352 V N 3.135 123.181 119.914 0.220 0.000 2.448 352 V HA 0.399 4.519 4.120 -0.001 0.000 0.295 352 V C -0.441 175.773 176.094 0.201 0.000 1.025 352 V CA -0.809 61.650 62.300 0.264 0.000 0.859 352 V CB 1.148 33.072 31.823 0.168 0.000 0.988 352 V HN 0.974 nan 8.190 nan 0.000 0.431 353 H N 6.170 125.321 119.070 0.134 0.000 2.819 353 H HA 0.283 4.839 4.556 -0.001 0.000 0.303 353 H C 0.855 176.221 175.328 0.063 0.000 1.058 353 H CA 1.336 57.433 56.048 0.081 0.000 1.471 353 H CB 0.298 30.103 29.762 0.073 0.000 1.480 353 H HN 0.832 nan 8.280 nan 0.000 0.517 354 N N 3.385 121.798 118.700 -0.478 0.000 2.255 354 N HA -0.350 4.389 4.740 -0.001 0.000 0.167 354 N C -0.969 174.438 175.510 -0.172 0.000 0.511 354 N CA 2.557 55.349 53.050 -0.430 0.000 1.462 354 N CB -1.125 36.950 38.487 -0.686 0.000 1.370 354 N HN 0.965 nan 8.380 nan 0.000 0.407 355 N N -1.675 116.951 118.700 -0.123 0.000 2.934 355 N HA 0.509 5.248 4.740 -0.001 0.000 0.253 355 N C -0.940 174.571 175.510 0.001 0.000 1.466 355 N CA -0.138 52.887 53.050 -0.042 0.000 0.858 355 N CB 1.498 39.962 38.487 -0.039 0.000 1.459 355 N HN 0.724 nan 8.380 nan 0.000 0.532 356 V N -3.091 116.831 119.914 0.014 0.000 2.666 356 V HA 0.455 4.575 4.120 -0.001 0.000 0.306 356 V C -0.348 175.765 176.094 0.032 0.000 1.156 356 V CA -0.491 61.829 62.300 0.033 0.000 1.274 356 V CB 0.063 31.905 31.823 0.032 0.000 1.536 356 V HN 0.563 nan 8.190 nan 0.000 0.640 357 D N 1.547 121.965 120.400 0.029 0.000 2.149 357 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 357 D C 1.797 178.146 176.300 0.082 0.000 0.990 357 D CA 1.655 55.682 54.000 0.045 0.000 0.839 357 D CB 0.038 40.856 40.800 0.030 0.000 0.948 357 D HN 0.490 nan 8.370 nan 0.000 0.460 358 N N 0.575 119.317 118.700 0.069 0.000 2.142 358 N HA -0.082 4.658 4.740 -0.001 0.000 0.186 358 N C 1.736 177.323 175.510 0.127 0.000 1.023 358 N CA 1.282 54.388 53.050 0.094 0.000 0.852 358 N CB -0.429 38.093 38.487 0.059 0.000 0.998 358 N HN 0.132 nan 8.380 nan 0.000 0.424 359 A N 1.133 124.007 122.820 0.090 0.000 1.933 359 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 359 A C 2.120 179.748 177.584 0.072 0.000 1.175 359 A CA 1.465 53.550 52.037 0.081 0.000 0.628 359 A CB -0.497 18.540 19.000 0.062 0.000 0.814 359 A HN 0.347 nan 8.150 nan 0.000 0.444 360 E N -1.806 118.433 120.200 0.066 0.000 2.072 360 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 360 E C 1.858 178.499 176.600 0.069 0.000 0.985 360 E CA 1.401 57.829 56.400 0.046 0.000 0.801 360 E CB -0.302 29.422 29.700 0.039 0.000 0.750 360 E HN 0.779 nan 8.360 nan 0.000 0.452 361 Y N 1.189 121.500 120.300 0.017 0.000 2.224 361 Y HA -0.201 4.349 4.550 -0.001 0.000 0.289 361 Y C 2.100 178.025 175.900 0.041 0.000 1.146 361 Y CA 1.351 59.468 58.100 0.028 0.000 1.182 361 Y CB -0.056 38.422 38.460 0.031 0.000 0.983 361 Y HN 0.039 nan 8.280 nan 0.000 0.524 362 L N -0.182 121.148 121.223 0.178 0.000 2.093 362 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 362 L C 1.986 178.874 176.870 0.030 0.000 1.085 362 L CA 2.321 57.235 54.840 0.123 0.000 0.755 362 L CB -0.544 41.600 42.059 0.142 0.000 0.904 362 L HN 0.237 nan 8.230 nan 0.000 0.435 363 D N -0.510 119.900 120.400 0.015 0.000 2.182 363 D HA -0.223 4.417 4.640 -0.001 0.000 0.201 363 D C 1.942 178.214 176.300 -0.047 0.000 0.986 363 D CA 1.384 55.380 54.000 -0.006 0.000 0.847 363 D CB 0.222 41.013 40.800 -0.016 0.000 0.942 363 D HN 0.254 nan 8.370 nan 0.000 0.467 364 K N -0.467 119.866 120.400 -0.111 0.000 2.242 364 K HA 0.195 4.515 4.320 -0.001 0.000 0.200 364 K C 1.041 177.541 176.600 -0.167 0.000 1.050 364 K CA 0.444 56.647 56.287 -0.141 0.000 0.981 364 K CB 0.373 32.763 32.500 -0.182 0.000 0.795 364 K HN 0.051 nan 8.250 nan 0.000 0.477 365 N N 0.095 118.649 118.700 -0.243 0.000 2.205 365 N HA 0.101 4.841 4.740 -0.001 0.000 0.201 365 N C 0.117 175.624 175.510 -0.006 0.000 1.128 365 N CA 0.184 53.118 53.050 -0.194 0.000 0.867 365 N CB 1.349 39.552 38.487 -0.474 0.000 0.996 365 N HN 0.101 nan 8.380 nan 0.000 0.503 366 G N 0.881 109.702 108.800 0.036 0.000 2.454 366 G HA2 0.724 4.684 3.960 -0.001 0.000 0.329 366 G HA3 0.724 4.684 3.960 -0.001 0.000 0.329 366 G C -0.553 174.432 174.900 0.143 0.000 1.177 366 G CA -0.393 44.784 45.100 0.128 0.000 0.951 366 G HN 0.164 nan 8.290 nan 0.000 0.485 367 L N -1.259 120.090 121.223 0.211 0.000 2.999 367 L HA 0.915 5.255 4.340 -0.001 0.000 0.274 367 L C -1.570 175.482 176.870 0.304 0.000 1.044 367 L CA -1.340 53.620 54.840 0.199 0.000 0.943 367 L CB 1.876 44.020 42.059 0.141 0.000 1.522 367 L HN 0.815 nan 8.230 nan 0.000 0.400 368 F N 0.329 120.331 119.950 0.087 0.000 2.645 368 F HA 0.920 5.447 4.527 -0.001 0.000 0.310 368 F C -1.021 174.784 175.800 0.008 0.000 1.102 368 F CA -0.539 57.477 58.000 0.026 0.000 0.952 368 F CB 1.289 40.293 39.000 0.006 0.000 1.326 368 F HN 0.585 nan 8.300 nan 0.000 0.456 369 V N -0.082 119.921 119.914 0.148 0.000 3.166 369 V HA 1.019 5.138 4.120 -0.001 0.000 0.317 369 V C 0.219 176.364 176.094 0.085 0.000 1.136 369 V CA -0.475 61.811 62.300 -0.024 0.000 1.035 369 V CB 1.082 32.866 31.823 -0.066 0.000 1.110 369 V HN 1.333 nan 8.190 nan 0.000 0.450 370 G N 0.738 109.513 108.800 -0.041 0.000 2.507 370 G HA2 0.454 4.413 3.960 -0.001 0.000 0.271 370 G HA3 0.454 4.413 3.960 -0.001 0.000 0.271 370 G C -0.730 174.225 174.900 0.092 0.000 1.189 370 G CA -0.362 44.770 45.100 0.054 0.000 0.859 370 G HN 0.940 nan 8.290 nan 0.000 0.542 371 N N -0.998 117.550 118.700 -0.253 0.000 2.272 371 N HA 0.432 5.171 4.740 -0.001 0.000 0.305 371 N C -0.785 174.651 175.510 -0.125 0.000 1.103 371 N CA -0.614 52.261 53.050 -0.292 0.000 0.791 371 N CB 1.388 39.342 38.487 -0.887 0.000 1.356 371 N HN 0.627 nan 8.380 nan 0.000 0.486 372 H N -0.147 118.794 119.070 -0.214 0.000 2.908 372 H HA 0.194 4.750 4.556 -0.001 0.000 0.350 372 H C -0.138 175.055 175.328 -0.225 0.000 1.217 372 H CA -0.666 55.233 56.048 -0.248 0.000 1.168 372 H CB 1.815 31.461 29.762 -0.192 0.000 1.891 372 H HN 0.491 nan 8.280 nan 0.000 0.566 373 Q N 1.226 120.919 119.800 -0.178 0.000 2.322 373 Q HA 0.155 4.494 4.340 -0.001 0.000 0.203 373 Q C -0.173 175.774 176.000 -0.088 0.000 0.923 373 Q CA 0.422 56.103 55.803 -0.202 0.000 0.949 373 Q CB -0.399 27.900 28.738 -0.730 0.000 1.039 373 Q HN 0.409 nan 8.270 nan 0.000 0.496 374 I N 2.023 122.546 120.570 -0.079 0.000 2.569 374 I HA 0.165 4.335 4.170 -0.001 0.000 0.296 374 I C -0.157 175.854 176.117 -0.177 0.000 1.028 374 I CA -1.467 59.777 61.300 -0.092 0.000 1.082 374 I CB 1.898 39.836 38.000 -0.103 0.000 1.264 374 I HN 0.007 nan 8.210 nan 0.000 0.429 375 E N 5.814 125.871 120.200 -0.239 0.000 2.467 375 E HA 0.056 4.405 4.350 -0.001 0.000 0.264 375 E C -0.638 175.631 176.600 -0.552 0.000 1.020 375 E CA 0.473 56.558 56.400 -0.524 0.000 0.945 375 E CB 0.533 29.835 29.700 -0.664 0.000 0.942 375 E HN 0.591 nan 8.360 nan 0.000 0.449 376 L N 2.955 123.762 121.223 -0.693 0.000 3.289 376 L HA 0.254 4.594 4.340 -0.001 0.000 0.291 376 L C 0.259 176.911 176.870 -0.364 0.000 1.279 376 L CA -0.323 54.235 54.840 -0.470 0.000 1.025 376 L CB -0.112 41.767 42.059 -0.300 0.000 1.413 376 L HN 0.659 nan 8.230 nan 0.000 0.593 377 F N 0.098 119.957 119.950 -0.152 0.000 2.095 377 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 377 F C 2.078 177.838 175.800 -0.066 0.000 1.104 377 F CA 1.123 58.980 58.000 -0.238 0.000 1.232 377 F CB -0.165 38.550 39.000 -0.475 0.000 0.987 377 F HN 0.239 nan 8.300 nan 0.000 0.475 378 D N 0.262 120.701 120.400 0.066 0.000 2.144 378 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 378 D C 2.006 178.353 176.300 0.079 0.000 0.978 378 D CA 1.198 55.237 54.000 0.064 0.000 0.833 378 D CB -0.453 40.343 40.800 -0.006 0.000 0.961 378 D HN 0.318 nan 8.370 nan 0.000 0.470 379 E N 0.431 120.595 120.200 -0.061 0.000 2.110 379 E HA -0.062 4.287 4.350 -0.001 0.000 0.193 379 E C 2.192 178.853 176.600 0.101 0.000 0.988 379 E CA 0.395 56.705 56.400 -0.151 0.000 0.804 379 E CB -0.099 29.113 29.700 -0.814 0.000 0.745 379 E HN 0.317 nan 8.360 nan 0.000 0.458 380 I N 0.851 121.532 120.570 0.185 0.000 2.353 380 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 380 I C 1.466 177.840 176.117 0.428 0.000 1.119 380 I CA 0.808 62.364 61.300 0.427 0.000 1.417 380 I CB -0.053 38.263 38.000 0.528 0.000 1.078 380 I HN 0.040 nan 8.210 nan 0.000 0.421 381 D N 0.161 120.792 120.400 0.385 0.000 2.117 381 D HA -0.244 4.395 4.640 -0.001 0.000 0.197 381 D C 1.906 178.373 176.300 0.278 0.000 0.987 381 D CA 1.407 55.576 54.000 0.282 0.000 0.829 381 D CB -0.322 40.632 40.800 0.257 0.000 0.961 381 D HN 0.298 nan 8.370 nan 0.000 0.460 382 Y N 1.484 121.888 120.300 0.175 0.000 2.145 382 Y HA -0.174 4.376 4.550 -0.001 0.000 0.286 382 Y C 2.233 178.273 175.900 0.233 0.000 1.145 382 Y CA 0.939 59.141 58.100 0.169 0.000 1.148 382 Y CB -0.787 37.767 38.460 0.156 0.000 0.981 382 Y HN -0.053 nan 8.280 nan 0.000 0.507 383 L N 0.631 122.037 121.223 0.305 0.000 2.042 383 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 383 L C 2.512 179.595 176.870 0.356 0.000 1.076 383 L CA 2.219 57.258 54.840 0.331 0.000 0.749 383 L CB -0.705 41.730 42.059 0.627 0.000 0.893 383 L HN 0.126 nan 8.230 nan 0.000 0.432 384 R N -0.148 120.538 120.500 0.310 0.000 2.096 384 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 384 R C 2.093 178.365 176.300 -0.047 0.000 1.127 384 R CA 1.477 57.528 56.100 -0.083 0.000 0.968 384 R CB -0.372 29.638 30.300 -0.484 0.000 0.861 384 R HN 0.456 nan 8.270 nan 0.000 0.440 385 E N -0.444 119.762 120.200 0.011 0.000 2.112 385 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 385 E C 2.008 178.608 176.600 -0.001 0.000 0.979 385 E CA 1.117 57.523 56.400 0.010 0.000 0.814 385 E CB -0.215 29.524 29.700 0.064 0.000 0.762 385 E HN 0.196 nan 8.360 nan 0.000 0.460 386 V N 1.131 121.013 119.914 -0.053 0.000 2.358 386 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 386 V C 1.813 177.928 176.094 0.036 0.000 1.047 386 V CA 1.096 63.356 62.300 -0.067 0.000 1.035 386 V CB -0.344 31.365 31.823 -0.190 0.000 0.658 386 V HN 0.165 nan 8.190 nan 0.000 0.452 387 L N 1.005 122.281 121.223 0.088 0.000 2.990 387 L HA 0.249 4.588 4.340 -0.001 0.000 0.231 387 L C 0.629 177.648 176.870 0.249 0.000 1.341 387 L CA 0.047 54.985 54.840 0.163 0.000 1.208 387 L CB -0.299 41.785 42.059 0.041 0.000 1.571 387 L HN 0.115 nan 8.230 nan 0.000 0.453 388 K N 0.000 120.510 120.400 0.183 0.000 2.780 388 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 388 K CA 0.000 56.347 56.287 0.100 0.000 0.838 388 K CB 0.000 32.517 32.500 0.028 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543