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 2xkb_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVLNSNELEH IHSTNHSVND ISIRWGVIGA GQKGNKEADL FAGYKFSNGT DATA SEQUENCE TCYPTLAVNF AESDMMHLQN IIKEDRIHFD XXXXXXXXXX VVTDLFDPET DATA SEQUENCE NPNANGYLDK LAQELGRKFT NEEGEVIVDQ FLICLGAGGG VGTGWGSLVL DATA SEQUENCE QLIREQFFPC PVSMLISLPS GDPDEINNAL VLLSEIDEFM REQDRLFGNS DATA SEQUENCE DIKPLANVIV NDNTQMQRII ESQXXXXXXX XXYVNWKEVA NDNVVSTLHE DATA SEQUENCE INIIPENYGS DNVTYDPSDL IKLLSIPGRF LTIGKARIAK FDLHSLENSI DATA SEQUENCE KRSLDEGFFS AEHQFETATM YGGFVLRPSN ADFFKDVNTE NRIRNTLGEY DATA SEQUENCE KRLDEIAGKF GDPIWDNEYA VCYTIFAGMT MPKRYISLAR EGKELAEKQE DATA SEQUENCE QLRAEAQRKQ DEEK 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 V N 5.131 125.026 119.914 -0.032 0.000 2.408 2 V HA 0.395 4.514 4.120 -0.002 0.000 0.267 2 V C -0.149 176.021 176.094 0.127 0.000 1.047 2 V CA -0.122 62.135 62.300 -0.073 0.000 0.937 2 V CB 1.181 32.770 31.823 -0.389 0.000 0.999 2 V HN 0.642 nan 8.190 nan 0.000 0.472 3 L N 6.317 127.619 121.223 0.131 0.000 2.433 3 L HA 0.444 4.783 4.340 -0.002 0.000 0.256 3 L C 0.379 177.350 176.870 0.168 0.000 1.063 3 L CA -0.242 54.731 54.840 0.222 0.000 0.922 3 L CB 0.876 43.059 42.059 0.207 0.000 1.238 3 L HN 0.690 nan 8.230 nan 0.000 0.466 4 N N 0.290 119.102 118.700 0.185 0.000 2.453 4 N HA 0.182 4.921 4.740 -0.002 0.000 0.270 4 N C -0.377 175.206 175.510 0.121 0.000 1.195 4 N CA -0.265 52.852 53.050 0.112 0.000 0.902 4 N CB 0.704 39.220 38.487 0.048 0.000 1.186 4 N HN 0.408 nan 8.380 nan 0.000 0.510 5 S N -1.856 113.937 115.700 0.154 0.000 2.558 5 S HA 0.321 4.790 4.470 -0.002 0.000 0.277 5 S C -0.069 174.640 174.600 0.181 0.000 1.143 5 S CA -0.951 57.338 58.200 0.148 0.000 0.865 5 S CB 0.406 63.700 63.200 0.156 0.000 1.102 5 S HN 0.050 nan 8.310 nan 0.000 0.454 6 N N 1.043 119.852 118.700 0.181 0.000 2.149 6 N HA -0.155 4.584 4.740 -0.002 0.000 0.188 6 N C 1.152 176.844 175.510 0.303 0.000 1.019 6 N CA 1.791 54.974 53.050 0.221 0.000 0.857 6 N CB -0.206 38.406 38.487 0.209 0.000 0.997 6 N HN 0.690 nan 8.380 nan 0.000 0.426 7 E N 0.876 121.275 120.200 0.332 0.000 2.058 7 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 7 E C 1.894 178.675 176.600 0.302 0.000 0.997 7 E CA 0.792 57.428 56.400 0.394 0.000 0.801 7 E CB -0.229 29.661 29.700 0.318 0.000 0.746 7 E HN 0.354 nan 8.360 nan 0.000 0.450 8 L N 0.600 121.959 121.223 0.225 0.000 2.141 8 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 8 L C 2.213 179.206 176.870 0.205 0.000 1.094 8 L CA 1.067 56.014 54.840 0.178 0.000 0.763 8 L CB -0.296 41.909 42.059 0.245 0.000 0.908 8 L HN 0.169 nan 8.230 nan 0.000 0.437 9 E N -0.628 119.711 120.200 0.232 0.000 2.017 9 E HA -0.287 4.062 4.350 -0.002 0.000 0.193 9 E C 2.053 178.771 176.600 0.198 0.000 0.997 9 E CA 1.536 58.066 56.400 0.215 0.000 0.804 9 E CB -0.243 29.572 29.700 0.191 0.000 0.757 9 E HN 0.493 nan 8.360 nan 0.000 0.448 10 H N 0.963 120.112 119.070 0.131 0.000 2.390 10 H HA -0.116 4.439 4.556 -0.002 0.000 0.298 10 H C 1.943 177.321 175.328 0.084 0.000 1.106 10 H CA 1.758 57.853 56.048 0.079 0.000 1.297 10 H CB -0.162 29.612 29.762 0.021 0.000 1.375 10 H HN 0.087 nan 8.280 nan 0.000 0.509 11 I N -0.277 120.331 120.570 0.064 0.000 2.113 11 I HA -0.312 3.857 4.170 -0.002 0.000 0.238 11 I C 2.165 178.200 176.117 -0.136 0.000 1.070 11 I CA 1.538 62.820 61.300 -0.030 0.000 1.332 11 I CB -0.449 37.523 38.000 -0.047 0.000 1.044 11 I HN 0.443 nan 8.210 nan 0.000 0.402 12 H N 0.262 119.332 119.070 0.001 0.000 2.495 12 H HA -0.038 4.517 4.556 -0.002 0.000 0.287 12 H C 2.501 177.734 175.328 -0.157 0.000 1.033 12 H CA 1.523 57.541 56.048 -0.050 0.000 1.307 12 H CB -0.071 29.715 29.762 0.041 0.000 1.401 12 H HN 0.392 nan 8.280 nan 0.000 0.555 13 S N -0.759 114.928 115.700 -0.022 0.000 2.470 13 S HA -0.034 4.435 4.470 -0.002 0.000 0.225 13 S C 1.812 176.299 174.600 -0.189 0.000 1.006 13 S CA 0.962 59.128 58.200 -0.057 0.000 0.934 13 S CB 0.045 63.256 63.200 0.019 0.000 0.778 13 S HN 0.230 nan 8.310 nan 0.000 0.517 14 T N 1.566 115.944 114.554 -0.294 0.000 3.045 14 T HA 0.225 4.574 4.350 -0.002 0.000 0.239 14 T C 0.503 175.034 174.700 -0.281 0.000 1.008 14 T CA 0.218 62.159 62.100 -0.264 0.000 1.143 14 T CB -0.417 68.243 68.868 -0.345 0.000 0.894 14 T HN 0.409 nan 8.240 nan 0.000 0.451 15 N N 1.533 120.069 118.700 -0.273 0.000 2.426 15 N HA 0.085 4.824 4.740 -0.002 0.000 0.257 15 N C -0.314 175.033 175.510 -0.272 0.000 1.002 15 N CA -0.153 52.781 53.050 -0.194 0.000 0.942 15 N CB 0.328 38.751 38.487 -0.108 0.000 1.112 15 N HN 0.295 nan 8.380 nan 0.000 0.499 16 H N 1.421 120.507 119.070 0.027 0.000 2.487 16 H HA 0.263 4.819 4.556 -0.001 0.000 0.290 16 H C -0.145 175.195 175.328 0.020 0.000 1.081 16 H CA -0.061 56.014 56.048 0.044 0.000 1.116 16 H CB 0.499 30.276 29.762 0.026 0.000 1.560 16 H HN 0.355 nan 8.280 nan 0.000 0.548 17 S N 1.127 116.860 115.700 0.054 0.000 2.661 17 S HA 0.135 4.604 4.470 -0.002 0.000 0.245 17 S C 0.475 175.055 174.600 -0.033 0.000 1.117 17 S CA -0.266 57.933 58.200 -0.002 0.000 1.091 17 S CB 0.536 63.709 63.200 -0.046 0.000 0.887 17 S HN 0.013 nan 8.310 nan 0.000 0.491 18 V N 3.526 123.469 119.914 0.048 0.000 2.276 18 V HA 0.256 4.375 4.120 -0.002 0.000 0.249 18 V C 0.481 176.662 176.094 0.144 0.000 1.160 18 V CA -0.138 62.222 62.300 0.100 0.000 1.042 18 V CB -0.303 31.667 31.823 0.244 0.000 1.224 18 V HN 0.478 nan 8.190 nan 0.000 0.496 19 N N 2.014 120.647 118.700 -0.111 0.000 2.171 19 N HA 0.172 4.911 4.740 -0.002 0.000 0.212 19 N C -0.178 174.716 175.510 -1.027 0.000 1.184 19 N CA 0.040 52.797 53.050 -0.488 0.000 0.888 19 N CB 1.252 39.547 38.487 -0.321 0.000 1.038 19 N HN 0.540 nan 8.380 nan 0.000 0.517 20 D N 0.293 120.386 120.400 -0.510 0.000 2.661 20 D HA 0.426 5.065 4.640 -0.002 0.000 0.228 20 D C -0.826 175.488 176.300 0.023 0.000 1.210 20 D CA -0.496 53.294 54.000 -0.349 0.000 0.826 20 D CB 2.397 43.036 40.800 -0.268 0.000 1.542 20 D HN -0.069 nan 8.370 nan 0.000 0.447 21 I N -1.024 119.600 120.570 0.089 0.000 2.863 21 I HA 0.511 4.680 4.170 -0.002 0.000 0.311 21 I C 1.086 177.149 176.117 -0.090 0.000 1.026 21 I CA -0.744 60.571 61.300 0.024 0.000 1.077 21 I CB 1.730 39.768 38.000 0.062 0.000 1.262 21 I HN 0.080 nan 8.210 nan 0.000 0.461 22 S N 1.763 117.371 115.700 -0.154 0.000 2.345 22 S HA 0.096 4.565 4.470 -0.002 0.000 0.220 22 S C 0.568 175.037 174.600 -0.218 0.000 1.031 22 S CA 1.074 59.163 58.200 -0.184 0.000 0.996 22 S CB -0.077 63.010 63.200 -0.188 0.000 0.882 22 S HN 0.629 nan 8.310 nan 0.000 0.445 23 I N 1.224 121.593 120.570 -0.336 0.000 2.466 23 I HA 0.347 4.516 4.170 -0.002 0.000 0.289 23 I C -0.960 174.901 176.117 -0.426 0.000 1.026 23 I CA -0.907 60.153 61.300 -0.400 0.000 1.078 23 I CB 1.382 39.081 38.000 -0.502 0.000 1.249 23 I HN -0.081 nan 8.210 nan 0.000 0.429 24 R N 7.488 127.861 120.500 -0.210 0.000 2.325 24 R HA 0.171 4.510 4.340 -0.002 0.000 0.323 24 R C -1.074 175.233 176.300 0.011 0.000 1.177 24 R CA -0.366 55.710 56.100 -0.039 0.000 1.018 24 R CB 0.270 30.569 30.300 -0.001 0.000 1.070 24 R HN 0.470 nan 8.270 nan 0.000 0.495 25 W N 1.269 122.654 121.300 0.142 0.000 2.202 25 W HA 0.241 4.900 4.660 -0.001 0.000 0.332 25 W C 0.790 177.261 176.519 -0.081 0.000 1.263 25 W CA -0.716 56.583 57.345 -0.078 0.000 1.223 25 W CB 1.338 30.630 29.460 -0.281 0.000 1.128 25 W HN 0.543 nan 8.180 nan 0.000 0.573 26 G N 2.107 110.854 108.800 -0.089 0.000 2.522 26 G HA2 0.459 4.418 3.960 -0.002 0.000 0.318 26 G HA3 0.459 4.418 3.960 -0.002 0.000 0.318 26 G C -1.359 173.416 174.900 -0.208 0.000 1.192 26 G CA -0.515 44.433 45.100 -0.254 0.000 0.988 26 G HN 0.201 nan 8.290 nan 0.000 0.480 27 V N 4.419 124.331 119.914 -0.004 0.000 2.406 27 V HA 0.343 4.462 4.120 -0.002 0.000 0.272 27 V C 0.143 176.264 176.094 0.045 0.000 1.043 27 V CA -0.256 61.956 62.300 -0.146 0.000 0.915 27 V CB 0.847 32.483 31.823 -0.312 0.000 0.988 27 V HN 0.571 nan 8.190 nan 0.000 0.466 28 I N 4.337 124.884 120.570 -0.039 0.000 2.378 28 I HA 0.613 4.782 4.170 -0.002 0.000 0.291 28 I C 0.671 176.713 176.117 -0.125 0.000 0.992 28 I CA -0.238 61.055 61.300 -0.012 0.000 1.154 28 I CB 1.848 39.842 38.000 -0.011 0.000 1.315 28 I HN 0.679 nan 8.210 nan 0.000 0.448 29 G N 4.620 113.351 108.800 -0.116 0.000 2.417 29 G HA2 0.740 4.699 3.960 -0.002 0.000 0.320 29 G HA3 0.740 4.699 3.960 -0.002 0.000 0.320 29 G C -1.034 173.722 174.900 -0.240 0.000 1.204 29 G CA -0.451 44.562 45.100 -0.145 0.000 0.923 29 G HN 0.724 nan 8.290 nan 0.000 0.466 30 A N 1.645 124.283 122.820 -0.303 0.000 2.343 30 A HA 0.985 5.304 4.320 -0.002 0.000 0.316 30 A C 0.594 178.055 177.584 -0.205 0.000 1.104 30 A CA 0.160 51.929 52.037 -0.446 0.000 0.768 30 A CB 1.038 19.503 19.000 -0.892 0.000 1.213 30 A HN 2.587 nan 8.150 nan 0.000 0.456 31 G N 1.135 109.859 108.800 -0.127 0.000 2.785 31 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.685 31 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.685 31 G C 0.426 175.296 174.900 -0.051 0.000 1.480 31 G CA 0.547 45.615 45.100 -0.053 0.000 0.915 31 G HN 1.250 nan 8.290 nan 0.000 0.576 32 Q N 0.287 120.064 119.800 -0.038 0.000 1.968 32 Q HA -0.284 4.055 4.340 -0.002 0.000 0.216 32 Q C 2.743 178.714 176.000 -0.048 0.000 1.037 32 Q CA 3.172 58.952 55.803 -0.037 0.000 0.889 32 Q CB -0.206 28.508 28.738 -0.040 0.000 0.998 32 Q HN 0.679 nan 8.270 nan 0.000 0.417 33 K N -0.710 119.660 120.400 -0.051 0.000 2.034 33 K HA -0.199 4.120 4.320 -0.002 0.000 0.214 33 K C 1.978 178.550 176.600 -0.046 0.000 1.051 33 K CA 1.987 58.242 56.287 -0.053 0.000 0.931 33 K CB -1.024 31.455 32.500 -0.035 0.000 0.715 33 K HN 0.456 nan 8.250 nan 0.000 0.446 34 G N 0.715 109.485 108.800 -0.050 0.000 2.446 34 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 34 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 34 G C 1.379 176.248 174.900 -0.052 0.000 1.168 34 G CA 1.242 46.305 45.100 -0.061 0.000 0.771 34 G HN 0.549 nan 8.290 nan 0.000 0.551 35 N N 0.251 118.918 118.700 -0.054 0.000 2.084 35 N HA -0.069 4.670 4.740 -0.002 0.000 0.190 35 N C 2.159 177.656 175.510 -0.023 0.000 1.030 35 N CA 1.025 54.053 53.050 -0.036 0.000 0.849 35 N CB -0.128 38.340 38.487 -0.030 0.000 1.012 35 N HN 0.247 nan 8.380 nan 0.000 0.423 36 K N 1.021 121.400 120.400 -0.035 0.000 2.097 36 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 36 K C 1.711 178.284 176.600 -0.045 0.000 1.049 36 K CA 1.027 57.286 56.287 -0.048 0.000 0.933 36 K CB 0.006 32.462 32.500 -0.072 0.000 0.717 36 K HN 0.335 nan 8.250 nan 0.000 0.442 37 E N 0.422 120.611 120.200 -0.019 0.000 2.046 37 E HA -0.136 4.213 4.350 -0.002 0.000 0.190 37 E C 2.108 178.785 176.600 0.128 0.000 0.982 37 E CA 0.834 57.246 56.400 0.021 0.000 0.800 37 E CB -0.066 29.672 29.700 0.062 0.000 0.756 37 E HN 0.285 nan 8.360 nan 0.000 0.449 38 A N 1.815 124.710 122.820 0.124 0.000 1.883 38 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 38 A C 1.912 179.571 177.584 0.125 0.000 1.186 38 A CA 2.068 54.201 52.037 0.160 0.000 0.624 38 A CB -0.717 18.315 19.000 0.054 0.000 0.822 38 A HN 0.215 nan 8.150 nan 0.000 0.444 39 D N -0.299 120.123 120.400 0.036 0.000 2.172 39 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 39 D C 1.788 178.047 176.300 -0.068 0.000 0.999 39 D CA 1.480 55.474 54.000 -0.010 0.000 0.856 39 D CB -0.203 40.578 40.800 -0.030 0.000 0.934 39 D HN 0.481 nan 8.370 nan 0.000 0.453 40 L N -1.051 120.098 121.223 -0.123 0.000 1.988 40 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 40 L C 2.386 179.001 176.870 -0.426 0.000 1.071 40 L CA 0.860 55.510 54.840 -0.316 0.000 0.744 40 L CB -0.634 41.206 42.059 -0.366 0.000 0.893 40 L HN 0.061 nan 8.230 nan 0.000 0.433 41 F N 0.327 120.180 119.950 -0.161 0.000 2.115 41 F HA -0.355 4.170 4.527 -0.002 0.000 0.300 41 F C 2.644 178.505 175.800 0.101 0.000 1.092 41 F CA 1.395 59.424 58.000 0.048 0.000 1.245 41 F CB -0.590 38.418 39.000 0.013 0.000 0.995 41 F HN 0.084 nan 8.300 nan 0.000 0.481 42 A N 0.072 123.013 122.820 0.202 0.000 1.978 42 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 42 A C 2.460 180.052 177.584 0.013 0.000 1.170 42 A CA 1.766 53.877 52.037 0.123 0.000 0.636 42 A CB -1.562 17.481 19.000 0.072 0.000 0.810 42 A HN 0.433 nan 8.150 nan 0.000 0.448 43 G N -2.043 106.680 108.800 -0.129 0.000 2.484 43 G HA2 0.083 4.042 3.960 -0.002 0.000 0.218 43 G HA3 0.083 4.042 3.960 -0.002 0.000 0.218 43 G C 0.351 175.141 174.900 -0.183 0.000 1.130 43 G CA 0.055 45.039 45.100 -0.193 0.000 0.784 43 G HN 0.416 nan 8.290 nan 0.000 0.543 44 Y N 1.092 121.346 120.300 -0.076 0.000 2.526 44 Y HA 0.392 4.941 4.550 -0.002 0.000 0.330 44 Y C 0.757 176.523 175.900 -0.223 0.000 1.156 44 Y CA -0.199 57.796 58.100 -0.176 0.000 1.419 44 Y CB 0.659 38.896 38.460 -0.372 0.000 1.250 44 Y HN -0.064 nan 8.280 nan 0.000 0.540 45 K N 2.997 123.380 120.400 -0.028 0.000 2.385 45 K HA 0.456 4.775 4.320 -0.002 0.000 0.248 45 K C -0.938 175.568 176.600 -0.158 0.000 0.955 45 K CA -0.840 55.362 56.287 -0.141 0.000 0.816 45 K CB 1.829 34.291 32.500 -0.064 0.000 1.250 45 K HN 0.375 nan 8.250 nan 0.000 0.434 46 F N 0.243 120.200 119.950 0.011 0.000 2.426 46 F HA -0.029 4.497 4.527 -0.002 0.000 0.309 46 F C 1.991 177.779 175.800 -0.020 0.000 1.246 46 F CA 0.094 58.106 58.000 0.021 0.000 1.229 46 F CB 0.773 39.777 39.000 0.007 0.000 1.255 46 F HN 0.591 nan 8.300 nan 0.000 0.558 47 S N 0.156 116.017 115.700 0.267 0.000 2.383 47 S HA -0.253 4.216 4.470 -0.002 0.000 0.229 47 S C 1.294 175.963 174.600 0.115 0.000 1.030 47 S CA 1.783 60.075 58.200 0.153 0.000 1.002 47 S CB -0.699 62.603 63.200 0.171 0.000 0.829 47 S HN 0.692 nan 8.310 nan 0.000 0.467 48 N N 0.187 118.959 118.700 0.119 0.000 2.362 48 N HA 0.275 5.015 4.740 -0.002 0.000 0.204 48 N C 0.917 176.475 175.510 0.081 0.000 1.166 48 N CA 0.743 53.839 53.050 0.077 0.000 0.831 48 N CB -0.032 38.481 38.487 0.043 0.000 1.008 48 N HN 0.292 nan 8.380 nan 0.000 0.472 49 G N -1.295 107.559 108.800 0.091 0.000 2.234 49 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 49 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 49 G C 0.264 175.206 174.900 0.071 0.000 0.987 49 G CA 0.538 45.673 45.100 0.058 0.000 0.625 49 G HN 0.471 nan 8.290 nan 0.000 0.532 50 T N 2.323 116.958 114.554 0.135 0.000 2.932 50 T HA 0.433 4.782 4.350 -0.002 0.000 0.312 50 T C 0.865 175.618 174.700 0.089 0.000 1.071 50 T CA 0.823 63.015 62.100 0.153 0.000 1.128 50 T CB 0.941 69.963 68.868 0.257 0.000 0.984 50 T HN 0.292 nan 8.240 nan 0.000 0.549 51 T N 2.237 116.811 114.554 0.034 0.000 2.888 51 T HA 0.037 4.386 4.350 -0.002 0.000 0.301 51 T C 1.463 176.052 174.700 -0.185 0.000 1.001 51 T CA -0.629 61.438 62.100 -0.056 0.000 1.147 51 T CB 0.236 69.108 68.868 0.007 0.000 0.931 51 T HN 0.791 nan 8.240 nan 0.000 0.541 52 C N 2.361 121.357 119.300 -0.508 0.000 2.486 52 C HA 0.075 4.534 4.460 -0.002 0.000 0.279 52 C C 0.493 175.144 174.990 -0.564 0.000 1.302 52 C CA 0.001 58.461 59.018 -0.930 0.000 1.720 52 C CB -0.848 26.100 27.740 -1.320 0.000 2.030 52 C HN 0.773 nan 8.230 nan 0.000 0.490 53 Y N 0.518 120.873 120.300 0.092 0.000 2.326 53 Y HA 0.430 4.979 4.550 -0.001 0.000 0.331 53 Y C -2.582 173.420 175.900 0.171 0.000 0.962 53 Y CA -3.432 54.772 58.100 0.175 0.000 1.167 53 Y CB -0.135 38.469 38.460 0.241 0.000 1.148 53 Y HN 0.015 nan 8.280 nan 0.000 0.463 54 P HA 0.162 nan 4.420 nan 0.000 0.267 54 P C -0.547 177.009 177.300 0.427 0.000 1.209 54 P CA 0.154 63.424 63.100 0.283 0.000 0.763 54 P CB 0.712 32.589 31.700 0.295 0.000 0.816 55 T N 4.027 118.733 114.554 0.254 0.000 2.928 55 T HA 0.493 4.842 4.350 -0.002 0.000 0.296 55 T C -0.424 174.384 174.700 0.180 0.000 1.000 55 T CA -0.488 61.775 62.100 0.271 0.000 0.989 55 T CB 0.629 69.618 68.868 0.203 0.000 1.005 55 T HN 0.121 nan 8.240 nan 0.000 0.442 56 L N 2.151 123.529 121.223 0.258 0.000 2.334 56 L HA 0.878 5.217 4.340 -0.002 0.000 0.273 56 L C 0.073 176.994 176.870 0.086 0.000 1.013 56 L CA -1.192 53.740 54.840 0.153 0.000 0.816 56 L CB 1.675 43.866 42.059 0.219 0.000 1.278 56 L HN 0.712 nan 8.230 nan 0.000 0.431 57 A N 2.551 125.394 122.820 0.038 0.000 2.330 57 A HA 0.807 5.126 4.320 -0.002 0.000 0.327 57 A C -0.865 176.710 177.584 -0.016 0.000 1.155 57 A CA -0.478 51.554 52.037 -0.008 0.000 0.803 57 A CB 1.510 20.509 19.000 -0.002 0.000 1.208 57 A HN 0.387 nan 8.150 nan 0.000 0.477 58 V N 3.028 122.888 119.914 -0.090 0.000 2.656 58 V HA 0.671 4.790 4.120 -0.002 0.000 0.307 58 V C -0.313 175.789 176.094 0.014 0.000 1.051 58 V CA -0.762 61.511 62.300 -0.045 0.000 0.893 58 V CB 1.879 33.517 31.823 -0.309 0.000 0.999 58 V HN 0.982 nan 8.190 nan 0.000 0.426 59 N N 1.195 120.045 118.700 0.250 0.000 3.116 59 N HA 0.423 5.162 4.740 -0.002 0.000 0.244 59 N C 0.224 176.073 175.510 0.566 0.000 1.485 59 N CA -0.672 52.573 53.050 0.325 0.000 0.884 59 N CB 1.561 40.153 38.487 0.174 0.000 1.415 59 N HN 0.405 nan 8.380 nan 0.000 0.524 60 F N 0.993 121.118 119.950 0.292 0.000 2.036 60 F HA -0.080 4.446 4.527 -0.001 0.000 0.303 60 F C 1.629 177.575 175.800 0.244 0.000 1.294 60 F CA 1.200 59.356 58.000 0.260 0.000 1.210 60 F CB -0.311 38.792 39.000 0.171 0.000 0.937 60 F HN 0.471 nan 8.300 nan 0.000 0.538 61 A N -0.158 122.907 122.820 0.408 0.000 2.286 61 A HA 0.115 4.434 4.320 -0.002 0.000 0.286 61 A C 0.916 178.574 177.584 0.124 0.000 1.097 61 A CA -0.406 51.783 52.037 0.254 0.000 0.821 61 A CB 0.834 19.940 19.000 0.177 0.000 1.076 61 A HN 0.588 nan 8.150 nan 0.000 0.490 62 E N 0.398 120.546 120.200 -0.088 0.000 2.268 62 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 62 E C 1.360 177.864 176.600 -0.160 0.000 0.995 62 E CA 1.191 57.372 56.400 -0.365 0.000 0.836 62 E CB 0.008 29.237 29.700 -0.786 0.000 0.763 62 E HN 0.792 nan 8.360 nan 0.000 0.491 63 S N 0.223 115.882 115.700 -0.069 0.000 2.786 63 S HA -0.015 4.454 4.470 -0.002 0.000 0.223 63 S C 0.423 175.018 174.600 -0.007 0.000 0.956 63 S CA 0.271 58.446 58.200 -0.042 0.000 0.961 63 S CB 0.135 63.330 63.200 -0.007 0.000 0.784 63 S HN 0.135 nan 8.310 nan 0.000 0.519 64 D N 1.169 121.571 120.400 0.003 0.000 2.470 64 D HA 0.264 4.903 4.640 -0.002 0.000 0.238 64 D C 1.244 177.558 176.300 0.022 0.000 1.054 64 D CA 0.567 54.591 54.000 0.039 0.000 0.896 64 D CB -0.093 40.758 40.800 0.083 0.000 1.118 64 D HN 0.426 nan 8.370 nan 0.000 0.497 65 M N 0.721 120.312 119.600 -0.015 0.000 2.383 65 M HA 0.240 4.719 4.480 -0.002 0.000 0.247 65 M C 1.423 177.689 176.300 -0.057 0.000 1.117 65 M CA 0.050 55.338 55.300 -0.020 0.000 0.995 65 M CB 0.172 32.759 32.600 -0.022 0.000 1.480 65 M HN -0.022 nan 8.290 nan 0.000 0.485 66 M N -1.683 117.842 119.600 -0.126 0.000 2.659 66 M HA 0.035 4.514 4.480 -0.002 0.000 0.243 66 M C 0.472 176.586 176.300 -0.310 0.000 1.111 66 M CA 1.295 56.457 55.300 -0.230 0.000 1.070 66 M CB -0.578 31.845 32.600 -0.295 0.000 1.525 66 M HN 0.197 nan 8.290 nan 0.000 0.517 67 H N 1.054 120.106 119.070 -0.030 0.000 2.520 67 H HA 0.450 5.006 4.556 -0.002 0.000 0.284 67 H C 0.304 175.612 175.328 -0.034 0.000 1.037 67 H CA -0.177 55.854 56.048 -0.030 0.000 1.168 67 H CB 0.292 30.036 29.762 -0.030 0.000 1.497 67 H HN 0.370 nan 8.280 nan 0.000 0.547 68 L N 1.010 122.255 121.223 0.037 0.000 2.436 68 L HA 0.012 4.351 4.340 -0.002 0.000 0.265 68 L C 1.444 178.315 176.870 0.001 0.000 1.168 68 L CA -0.067 54.780 54.840 0.012 0.000 0.815 68 L CB 1.136 43.192 42.059 -0.005 0.000 1.109 68 L HN 0.105 nan 8.230 nan 0.000 0.462 69 Q N 1.422 121.216 119.800 -0.011 0.000 2.274 69 Q HA 0.031 4.370 4.340 -0.002 0.000 0.198 69 Q C 0.912 176.898 176.000 -0.024 0.000 0.955 69 Q CA 1.318 57.110 55.803 -0.019 0.000 0.859 69 Q CB 0.088 28.807 28.738 -0.032 0.000 0.956 69 Q HN 0.699 nan 8.270 nan 0.000 0.516 70 N N -0.287 118.395 118.700 -0.029 0.000 2.203 70 N HA 0.256 4.995 4.740 -0.002 0.000 0.207 70 N C -0.293 175.211 175.510 -0.010 0.000 1.130 70 N CA -0.046 52.988 53.050 -0.027 0.000 0.861 70 N CB 1.142 39.602 38.487 -0.046 0.000 1.005 70 N HN 0.060 nan 8.380 nan 0.000 0.507 71 I N 1.981 122.546 120.570 -0.008 0.000 2.359 71 I HA 0.273 4.442 4.170 -0.002 0.000 0.284 71 I C -0.147 175.965 176.117 -0.008 0.000 1.018 71 I CA -0.828 60.472 61.300 0.000 0.000 1.173 71 I CB 1.086 39.090 38.000 0.007 0.000 1.326 71 I HN -0.059 nan 8.210 nan 0.000 0.462 72 I N 6.881 127.447 120.570 -0.008 0.000 2.919 72 I HA -0.131 4.038 4.170 -0.002 0.000 0.303 72 I C 1.690 177.797 176.117 -0.016 0.000 1.221 72 I CA 0.420 61.713 61.300 -0.013 0.000 1.444 72 I CB 0.314 38.308 38.000 -0.010 0.000 1.331 72 I HN 0.617 nan 8.210 nan 0.000 0.572 73 K N 4.468 124.854 120.400 -0.023 0.000 2.127 73 K HA -0.263 4.056 4.320 -0.002 0.000 0.208 73 K C 1.740 178.329 176.600 -0.018 0.000 1.047 73 K CA 1.656 57.925 56.287 -0.030 0.000 0.927 73 K CB -0.190 32.288 32.500 -0.037 0.000 0.716 73 K HN 0.665 nan 8.250 nan 0.000 0.450 74 E N 1.068 121.261 120.200 -0.011 0.000 2.160 74 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 74 E C 0.670 177.268 176.600 -0.003 0.000 0.991 74 E CA 1.116 57.514 56.400 -0.005 0.000 0.810 74 E CB 0.161 29.856 29.700 -0.008 0.000 0.742 74 E HN 0.237 nan 8.360 nan 0.000 0.466 75 D N -0.025 120.371 120.400 -0.006 0.000 2.328 75 D HA 0.039 4.678 4.640 -0.002 0.000 0.221 75 D C -0.199 176.108 176.300 0.012 0.000 1.072 75 D CA 0.218 54.217 54.000 -0.002 0.000 0.850 75 D CB 0.132 40.928 40.800 -0.007 0.000 0.922 75 D HN 0.032 nan 8.370 nan 0.000 0.516 76 R N 0.842 121.347 120.500 0.008 0.000 2.369 76 R HA 0.311 4.650 4.340 -0.002 0.000 0.310 76 R C -0.405 175.919 176.300 0.041 0.000 1.141 76 R CA -0.636 55.470 56.100 0.009 0.000 1.116 76 R CB 0.610 30.895 30.300 -0.024 0.000 1.135 76 R HN -0.136 nan 8.270 nan 0.000 0.529 77 I N 3.105 123.705 120.570 0.050 0.000 2.474 77 I HA 0.123 4.292 4.170 -0.002 0.000 0.287 77 I C 0.476 176.614 176.117 0.035 0.000 1.048 77 I CA -0.233 61.078 61.300 0.018 0.000 1.383 77 I CB 0.611 38.616 38.000 0.009 0.000 1.412 77 I HN 0.551 nan 8.210 nan 0.000 0.531 78 H N 3.960 122.829 119.070 -0.335 0.000 2.930 78 H HA 0.783 5.338 4.556 -0.002 0.000 0.371 78 H C -1.790 173.229 175.328 -0.515 0.000 1.169 78 H CA -1.060 54.841 56.048 -0.244 0.000 1.157 78 H CB 1.254 30.985 29.762 -0.052 0.000 1.789 78 H HN 0.333 nan 8.280 nan 0.000 0.547 79 F N 1.073 121.023 119.950 -0.000 0.000 2.557 79 F HA 0.339 4.866 4.527 -0.001 0.000 0.316 79 F C -0.771 174.865 175.800 -0.274 0.000 1.141 79 F CA -1.057 56.787 58.000 -0.261 0.000 0.922 79 F CB 1.765 40.512 39.000 -0.423 0.000 1.194 79 F HN 0.514 nan 8.300 nan 0.000 0.443 92 V N 0.261 120.204 119.914 0.049 0.000 2.407 92 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 92 V C 2.440 178.470 176.094 -0.106 0.000 1.041 92 V CA 2.898 65.166 62.300 -0.054 0.000 1.040 92 V CB -0.659 31.010 31.823 -0.257 0.000 0.671 92 V HN 0.604 nan 8.190 nan 0.000 0.455 93 T N -0.253 114.236 114.554 -0.109 0.000 2.881 93 T HA -0.175 4.174 4.350 -0.002 0.000 0.270 93 T C 1.604 176.300 174.700 -0.007 0.000 1.068 93 T CA 1.495 63.547 62.100 -0.080 0.000 1.131 93 T CB -0.329 68.501 68.868 -0.064 0.000 0.871 93 T HN 0.498 nan 8.240 nan 0.000 0.479 94 D N 1.372 121.780 120.400 0.013 0.000 2.077 94 D HA 0.001 4.640 4.640 -0.002 0.000 0.196 94 D C 2.128 178.444 176.300 0.026 0.000 0.986 94 D CA 0.882 54.894 54.000 0.020 0.000 0.829 94 D CB -0.302 40.513 40.800 0.026 0.000 0.983 94 D HN 0.328 nan 8.370 nan 0.000 0.453 95 L N -0.405 120.847 121.223 0.049 0.000 2.353 95 L HA -0.113 4.226 4.340 -0.002 0.000 0.220 95 L C 1.471 178.250 176.870 -0.151 0.000 1.133 95 L CA 0.649 55.487 54.840 -0.002 0.000 0.798 95 L CB -0.267 41.770 42.059 -0.038 0.000 0.922 95 L HN -0.048 nan 8.230 nan 0.000 0.445 96 F N -1.104 118.779 119.950 -0.112 0.000 2.661 96 F HA 0.190 4.716 4.527 -0.002 0.000 0.306 96 F C 0.532 176.260 175.800 -0.119 0.000 1.094 96 F CA -0.653 57.259 58.000 -0.146 0.000 1.254 96 F CB 0.308 39.123 39.000 -0.307 0.000 1.040 96 F HN -0.082 nan 8.300 nan 0.000 0.562 97 D N -0.050 120.362 120.400 0.020 0.000 2.217 97 D HA 0.268 4.907 4.640 -0.002 0.000 0.243 97 D C -1.862 174.417 176.300 -0.036 0.000 1.054 97 D CA -2.061 51.935 54.000 -0.006 0.000 0.838 97 D CB 1.923 42.721 40.800 -0.004 0.000 1.162 97 D HN -0.212 nan 8.370 nan 0.000 0.472 98 P HA -0.150 nan 4.420 nan 0.000 0.227 98 P C 0.478 177.748 177.300 -0.051 0.000 1.145 98 P CA 0.866 63.934 63.100 -0.054 0.000 0.769 98 P CB 0.297 31.975 31.700 -0.037 0.000 0.769 99 E N -1.129 119.049 120.200 -0.037 0.000 2.030 99 E HA -0.034 4.315 4.350 -0.002 0.000 0.189 99 E C 1.843 178.423 176.600 -0.034 0.000 0.974 99 E CA 1.467 57.849 56.400 -0.030 0.000 0.807 99 E CB -1.270 28.419 29.700 -0.018 0.000 0.771 99 E HN 0.231 nan 8.360 nan 0.000 0.451 100 T N 1.175 115.711 114.554 -0.031 0.000 2.904 100 T HA -0.046 4.303 4.350 -0.002 0.000 0.267 100 T C 1.036 175.710 174.700 -0.044 0.000 1.059 100 T CA 0.573 62.657 62.100 -0.028 0.000 1.137 100 T CB 0.045 68.905 68.868 -0.014 0.000 0.879 100 T HN 0.009 nan 8.240 nan 0.000 0.467 101 N N 1.352 120.011 118.700 -0.067 0.000 2.524 101 N HA 0.165 4.904 4.740 -0.002 0.000 0.261 101 N C -2.273 173.152 175.510 -0.141 0.000 0.998 101 N CA -1.963 51.020 53.050 -0.113 0.000 0.915 101 N CB 2.439 40.848 38.487 -0.130 0.000 1.187 101 N HN -0.051 nan 8.380 nan 0.000 0.507 102 P HA -0.125 nan 4.420 nan 0.000 0.216 102 P C 0.244 177.448 177.300 -0.159 0.000 1.153 102 P CA 1.346 64.376 63.100 -0.118 0.000 0.848 102 P CB -0.196 31.447 31.700 -0.095 0.000 0.787 103 N N -0.564 117.997 118.700 -0.232 0.000 2.509 103 N HA 0.254 4.993 4.740 -0.002 0.000 0.239 103 N C 1.340 176.572 175.510 -0.463 0.000 1.215 103 N CA 0.008 52.869 53.050 -0.314 0.000 0.882 103 N CB -0.084 38.198 38.487 -0.341 0.000 1.189 103 N HN -0.025 nan 8.380 nan 0.000 0.490 104 A N 1.714 124.338 122.820 -0.326 0.000 1.930 104 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 104 A C 1.951 179.419 177.584 -0.194 0.000 1.175 104 A CA 1.265 53.124 52.037 -0.297 0.000 0.627 104 A CB -0.602 18.293 19.000 -0.176 0.000 0.815 104 A HN 0.476 nan 8.150 nan 0.000 0.443 105 N N 0.283 118.906 118.700 -0.129 0.000 2.192 105 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 105 N C 1.658 177.142 175.510 -0.043 0.000 1.013 105 N CA 1.468 54.484 53.050 -0.056 0.000 0.863 105 N CB -0.380 38.081 38.487 -0.045 0.000 0.990 105 N HN 0.492 nan 8.380 nan 0.000 0.430 106 G N -0.659 108.068 108.800 -0.121 0.000 2.394 106 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.215 106 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.215 106 G C 1.196 176.117 174.900 0.036 0.000 1.165 106 G CA 0.313 45.362 45.100 -0.085 0.000 0.784 106 G HN 0.367 nan 8.290 nan 0.000 0.535 107 Y N 0.375 120.598 120.300 -0.127 0.000 2.184 107 Y HA -0.001 4.548 4.550 -0.002 0.000 0.290 107 Y C 2.842 178.768 175.900 0.044 0.000 1.129 107 Y CA 0.135 58.130 58.100 -0.175 0.000 1.144 107 Y CB -0.134 37.835 38.460 -0.818 0.000 0.995 107 Y HN 0.045 nan 8.280 nan 0.000 0.513 108 L N -0.155 121.168 121.223 0.167 0.000 2.081 108 L HA -0.287 4.052 4.340 -0.002 0.000 0.212 108 L C 1.857 178.930 176.870 0.338 0.000 1.080 108 L CA 1.226 56.256 54.840 0.316 0.000 0.754 108 L CB -0.528 41.642 42.059 0.185 0.000 0.893 108 L HN 0.216 nan 8.230 nan 0.000 0.433 109 D N 0.028 120.573 120.400 0.241 0.000 2.097 109 D HA -0.205 4.434 4.640 -0.002 0.000 0.195 109 D C 2.136 178.582 176.300 0.243 0.000 0.989 109 D CA 1.207 55.331 54.000 0.208 0.000 0.827 109 D CB -0.054 40.821 40.800 0.125 0.000 0.966 109 D HN 0.212 nan 8.370 nan 0.000 0.456 110 K N 0.141 120.712 120.400 0.285 0.000 2.044 110 K HA -0.185 4.134 4.320 -0.002 0.000 0.210 110 K C 2.161 178.967 176.600 0.343 0.000 1.049 110 K CA 0.928 57.380 56.287 0.275 0.000 0.927 110 K CB -0.315 32.353 32.500 0.280 0.000 0.713 110 K HN 0.009 nan 8.250 nan 0.000 0.443 111 L N 0.858 122.399 121.223 0.530 0.000 1.989 111 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 111 L C 2.281 179.424 176.870 0.455 0.000 1.071 111 L CA 2.257 57.432 54.840 0.558 0.000 0.749 111 L CB -0.808 41.604 42.059 0.589 0.000 0.890 111 L HN 0.282 nan 8.230 nan 0.000 0.431 112 A N -1.299 121.803 122.820 0.469 0.000 1.940 112 A HA -0.295 4.024 4.320 -0.002 0.000 0.219 112 A C 2.317 179.989 177.584 0.147 0.000 1.176 112 A CA 1.988 54.192 52.037 0.278 0.000 0.631 112 A CB -0.731 18.399 19.000 0.216 0.000 0.814 112 A HN 0.697 nan 8.150 nan 0.000 0.446 113 Q N -0.750 119.150 119.800 0.166 0.000 2.049 113 Q HA -0.178 4.161 4.340 -0.002 0.000 0.198 113 Q C 1.819 177.886 176.000 0.111 0.000 0.971 113 Q CA 1.435 57.307 55.803 0.114 0.000 0.833 113 Q CB -0.157 28.642 28.738 0.102 0.000 0.896 113 Q HN 0.649 nan 8.270 nan 0.000 0.434 114 E N 0.719 121.003 120.200 0.141 0.000 2.110 114 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 114 E C 2.189 178.871 176.600 0.137 0.000 0.988 114 E CA 0.625 57.095 56.400 0.117 0.000 0.804 114 E CB -0.238 29.543 29.700 0.136 0.000 0.745 114 E HN 0.368 nan 8.360 nan 0.000 0.458 115 L N 0.453 121.817 121.223 0.235 0.000 2.012 115 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 115 L C 2.430 179.477 176.870 0.296 0.000 1.073 115 L CA 1.737 56.792 54.840 0.358 0.000 0.748 115 L CB -0.569 41.669 42.059 0.299 0.000 0.891 115 L HN 0.194 nan 8.230 nan 0.000 0.431 116 G N -1.182 107.713 108.800 0.159 0.000 2.402 116 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 116 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 116 G C 1.672 176.615 174.900 0.072 0.000 1.162 116 G CA 0.705 45.873 45.100 0.114 0.000 0.777 116 G HN 0.289 nan 8.290 nan 0.000 0.539 117 R N 0.256 120.778 120.500 0.037 0.000 2.083 117 R HA -0.089 4.251 4.340 -0.002 0.000 0.237 117 R C 2.437 178.696 176.300 -0.069 0.000 1.137 117 R CA 1.929 58.025 56.100 -0.007 0.000 0.951 117 R CB -0.182 30.112 30.300 -0.010 0.000 0.851 117 R HN 0.286 nan 8.270 nan 0.000 0.434 118 K N -0.359 119.928 120.400 -0.188 0.000 2.067 118 K HA -0.010 4.309 4.320 -0.002 0.000 0.203 118 K C 0.891 177.232 176.600 -0.432 0.000 1.048 118 K CA 1.251 57.276 56.287 -0.436 0.000 0.954 118 K CB 0.100 32.106 32.500 -0.824 0.000 0.737 118 K HN 0.165 nan 8.250 nan 0.000 0.444 119 F N 1.332 121.367 119.950 0.142 0.000 2.798 119 F HA 0.219 4.745 4.527 -0.001 0.000 0.291 119 F C 0.232 176.090 175.800 0.098 0.000 1.174 119 F CA -0.441 57.638 58.000 0.133 0.000 1.392 119 F CB 0.023 39.158 39.000 0.226 0.000 0.966 119 F HN -0.061 nan 8.300 nan 0.000 0.509 120 T N -4.248 110.395 114.554 0.148 0.000 2.831 120 T HA 0.412 4.761 4.350 -0.002 0.000 0.287 120 T C -0.317 174.421 174.700 0.063 0.000 1.070 120 T CA -0.969 61.195 62.100 0.107 0.000 1.010 120 T CB 1.931 70.852 68.868 0.089 0.000 1.264 120 T HN -0.118 nan 8.240 nan 0.000 0.532 121 N N -0.173 118.557 118.700 0.051 0.000 2.431 121 N HA 0.266 5.005 4.740 -0.002 0.000 0.289 121 N C 1.125 176.650 175.510 0.025 0.000 1.277 121 N CA -0.606 52.465 53.050 0.036 0.000 0.972 121 N CB 0.785 39.291 38.487 0.031 0.000 1.143 121 N HN 0.895 nan 8.380 nan 0.000 0.578 122 E N 0.209 120.421 120.200 0.019 0.000 2.150 122 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 122 E C 0.570 177.180 176.600 0.015 0.000 0.985 122 E CA 1.466 57.874 56.400 0.014 0.000 0.814 122 E CB 0.073 29.779 29.700 0.011 0.000 0.752 122 E HN 0.621 nan 8.360 nan 0.000 0.466 123 E N -1.604 118.607 120.200 0.018 0.000 2.548 123 E HA 0.178 4.527 4.350 -0.002 0.000 0.206 123 E C 0.279 176.893 176.600 0.022 0.000 1.005 123 E CA 0.383 56.793 56.400 0.017 0.000 0.951 123 E CB 0.170 29.878 29.700 0.014 0.000 1.035 123 E HN 0.345 nan 8.360 nan 0.000 0.470 124 G N 1.899 110.716 108.800 0.029 0.000 2.160 124 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.251 124 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.251 124 G C -0.138 174.787 174.900 0.041 0.000 1.008 124 G CA 0.306 45.428 45.100 0.037 0.000 0.724 124 G HN 0.306 nan 8.290 nan 0.000 0.514 125 E N -0.142 120.080 120.200 0.038 0.000 2.392 125 E HA 0.300 4.649 4.350 -0.002 0.000 0.264 125 E C 0.824 177.459 176.600 0.057 0.000 1.024 125 E CA -0.377 56.047 56.400 0.040 0.000 0.903 125 E CB 1.716 31.433 29.700 0.029 0.000 0.963 125 E HN 0.145 nan 8.360 nan 0.000 0.432 126 V N 4.320 124.273 119.914 0.065 0.000 2.521 126 V HA -0.036 4.083 4.120 -0.002 0.000 0.286 126 V C 1.362 177.494 176.094 0.064 0.000 1.034 126 V CA 0.292 62.644 62.300 0.087 0.000 1.045 126 V CB 0.019 31.895 31.823 0.089 0.000 0.974 126 V HN 0.568 nan 8.190 nan 0.000 0.480 127 I N 2.854 123.477 120.570 0.087 0.000 3.861 127 I HA 0.390 4.559 4.170 -0.002 0.000 0.329 127 I C -0.036 176.113 176.117 0.053 0.000 1.321 127 I CA 0.226 61.569 61.300 0.071 0.000 1.126 127 I CB 0.291 38.345 38.000 0.090 0.000 1.018 127 I HN 0.306 nan 8.210 nan 0.000 0.407 128 V N 1.165 121.078 119.914 -0.003 0.000 2.841 128 V HA 0.287 4.406 4.120 -0.002 0.000 0.310 128 V C -0.005 175.996 176.094 -0.155 0.000 1.090 128 V CA -0.453 61.784 62.300 -0.105 0.000 0.930 128 V CB 2.305 33.963 31.823 -0.275 0.000 1.014 128 V HN 0.101 nan 8.190 nan 0.000 0.425 129 D N 1.818 122.134 120.400 -0.140 0.000 2.216 129 D HA 0.056 4.695 4.640 -0.002 0.000 0.208 129 D C 0.589 176.820 176.300 -0.115 0.000 0.960 129 D CA 0.884 54.817 54.000 -0.112 0.000 0.861 129 D CB 0.646 41.380 40.800 -0.109 0.000 0.985 129 D HN 0.780 nan 8.370 nan 0.000 0.493 130 Q N -1.041 118.675 119.800 -0.140 0.000 2.482 130 Q HA 0.380 4.719 4.340 -0.002 0.000 0.286 130 Q C -1.601 174.283 176.000 -0.192 0.000 1.007 130 Q CA -0.799 54.948 55.803 -0.094 0.000 0.801 130 Q CB 0.979 29.748 28.738 0.052 0.000 1.455 130 Q HN -0.207 nan 8.270 nan 0.000 0.398 131 F N 1.214 121.088 119.950 -0.127 0.000 2.396 131 F HA 0.434 4.960 4.527 -0.002 0.000 0.343 131 F C -0.316 175.296 175.800 -0.314 0.000 1.104 131 F CA -0.784 57.053 58.000 -0.272 0.000 1.161 131 F CB 1.302 40.058 39.000 -0.406 0.000 1.146 131 F HN 0.458 nan 8.300 nan 0.000 0.522 132 L N 5.795 126.865 121.223 -0.255 0.000 2.295 132 L HA 0.524 4.863 4.340 -0.002 0.000 0.281 132 L C -0.791 175.858 176.870 -0.369 0.000 1.018 132 L CA -0.219 54.328 54.840 -0.488 0.000 0.841 132 L CB 0.255 41.707 42.059 -1.012 0.000 1.218 132 L HN 0.416 nan 8.230 nan 0.000 0.424 133 I N 4.327 124.723 120.570 -0.291 0.000 2.354 133 I HA 0.345 4.514 4.170 -0.002 0.000 0.292 133 I C -0.619 175.381 176.117 -0.194 0.000 0.989 133 I CA -0.495 60.667 61.300 -0.229 0.000 1.188 133 I CB 1.301 39.171 38.000 -0.216 0.000 1.342 133 I HN 0.514 nan 8.210 nan 0.000 0.457 134 C N 7.354 126.556 119.300 -0.165 0.000 2.351 134 C HA 0.752 5.211 4.460 -0.002 0.000 0.326 134 C C -0.050 174.888 174.990 -0.087 0.000 1.272 134 C CA -0.650 58.304 59.018 -0.106 0.000 1.650 134 C CB 0.336 28.035 27.740 -0.069 0.000 2.257 134 C HN 0.566 nan 8.230 nan 0.000 0.505 135 L N 2.125 123.320 121.223 -0.048 0.000 2.434 135 L HA 0.693 5.032 4.340 -0.002 0.000 0.260 135 L C 0.371 177.240 176.870 -0.002 0.000 0.983 135 L CA -0.328 54.498 54.840 -0.025 0.000 0.820 135 L CB 1.694 43.752 42.059 -0.001 0.000 1.361 135 L HN 0.816 nan 8.230 nan 0.000 0.410 136 G N 1.457 110.257 108.800 0.001 0.000 2.607 136 G HA2 0.580 4.539 3.960 -0.002 0.000 0.332 136 G HA3 0.580 4.539 3.960 -0.002 0.000 0.332 136 G C 0.079 174.993 174.900 0.025 0.000 1.046 136 G CA -0.234 44.876 45.100 0.016 0.000 1.099 136 G HN 0.746 nan 8.290 nan 0.000 0.451 137 A N 1.584 124.426 122.820 0.036 0.000 2.511 137 A HA 0.612 4.931 4.320 -0.002 0.000 0.242 137 A C 1.510 179.114 177.584 0.034 0.000 1.069 137 A CA 1.095 53.156 52.037 0.040 0.000 0.763 137 A CB 0.274 19.306 19.000 0.053 0.000 1.001 137 A HN 2.149 nan 8.150 nan 0.000 0.498 138 G N 1.642 110.458 108.800 0.026 0.000 2.799 138 G HA2 0.080 4.039 3.960 -0.002 0.000 0.200 138 G HA3 0.080 4.039 3.960 -0.002 0.000 0.200 138 G C 0.999 175.904 174.900 0.009 0.000 1.206 138 G CA 0.226 45.337 45.100 0.019 0.000 0.827 138 G HN 1.938 nan 8.290 nan 0.000 0.511 139 G N 0.385 109.188 108.800 0.004 0.000 2.716 139 G HA2 0.501 4.460 3.960 -0.002 0.000 0.251 139 G HA3 0.501 4.460 3.960 -0.002 0.000 0.251 139 G C 1.319 176.202 174.900 -0.029 0.000 1.224 139 G CA 0.644 45.735 45.100 -0.016 0.000 0.891 139 G HN 1.314 nan 8.290 nan 0.000 0.561 140 G N -1.217 107.543 108.800 -0.066 0.000 2.404 140 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.214 140 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.214 140 G C 1.679 176.501 174.900 -0.131 0.000 1.189 140 G CA 1.259 46.299 45.100 -0.099 0.000 0.789 140 G HN 0.476 nan 8.290 nan 0.000 0.533 141 V N 1.580 121.373 119.914 -0.202 0.000 2.229 141 V HA -0.010 4.109 4.120 -0.002 0.000 0.243 141 V C 3.171 179.348 176.094 0.138 0.000 1.042 141 V CA 2.116 64.349 62.300 -0.113 0.000 1.000 141 V CB -1.245 30.486 31.823 -0.154 0.000 0.637 141 V HN 0.421 nan 8.190 nan 0.000 0.446 142 G N -0.132 108.714 108.800 0.076 0.000 2.545 142 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.217 142 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.217 142 G C 1.675 176.647 174.900 0.120 0.000 1.218 142 G CA 1.918 47.075 45.100 0.095 0.000 0.787 142 G HN 0.459 nan 8.290 nan 0.000 0.571 143 T N 1.199 115.789 114.554 0.061 0.000 2.592 143 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 143 T C 2.466 177.197 174.700 0.051 0.000 1.060 143 T CA 2.080 64.209 62.100 0.049 0.000 1.167 143 T CB -1.107 67.778 68.868 0.027 0.000 0.863 143 T HN 0.447 nan 8.240 nan 0.000 0.431 144 G N -0.112 108.705 108.800 0.029 0.000 2.556 144 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.220 144 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.220 144 G C 1.302 176.148 174.900 -0.089 0.000 1.156 144 G CA 1.048 46.127 45.100 -0.034 0.000 0.766 144 G HN 0.591 nan 8.290 nan 0.000 0.583 145 W N 1.127 122.369 121.300 -0.096 0.000 2.374 145 W HA 0.092 4.751 4.660 -0.002 0.000 0.288 145 W C 2.772 179.220 176.519 -0.118 0.000 1.218 145 W CA 1.009 58.274 57.345 -0.132 0.000 1.245 145 W CB -0.362 29.030 29.460 -0.113 0.000 1.126 145 W HN 0.226 nan 8.180 nan 0.000 0.545 146 G N -0.529 108.354 108.800 0.138 0.000 2.491 146 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 146 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 146 G C 1.634 176.529 174.900 -0.008 0.000 1.180 146 G CA 1.546 46.674 45.100 0.047 0.000 0.774 146 G HN 0.214 nan 8.290 nan 0.000 0.562 147 S N 0.216 115.903 115.700 -0.022 0.000 2.368 147 S HA -0.092 4.377 4.470 -0.002 0.000 0.225 147 S C 2.178 176.727 174.600 -0.084 0.000 1.030 147 S CA 1.107 59.282 58.200 -0.041 0.000 0.999 147 S CB -0.307 62.872 63.200 -0.035 0.000 0.844 147 S HN 0.271 nan 8.310 nan 0.000 0.459 148 L N 2.109 123.231 121.223 -0.169 0.000 1.989 148 L HA -0.075 4.264 4.340 -0.002 0.000 0.211 148 L C 2.195 178.966 176.870 -0.165 0.000 1.071 148 L CA 1.700 56.364 54.840 -0.294 0.000 0.749 148 L CB -0.934 40.712 42.059 -0.688 0.000 0.890 148 L HN 0.133 nan 8.230 nan 0.000 0.431 149 V N -0.137 119.755 119.914 -0.036 0.000 2.287 149 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 149 V C 2.652 178.750 176.094 0.006 0.000 1.053 149 V CA 2.159 64.500 62.300 0.069 0.000 1.027 149 V CB -0.641 31.202 31.823 0.033 0.000 0.646 149 V HN 0.486 nan 8.190 nan 0.000 0.447 150 L N -0.752 120.416 121.223 -0.092 0.000 2.081 150 L HA -0.300 4.039 4.340 -0.002 0.000 0.212 150 L C 2.613 179.531 176.870 0.080 0.000 1.080 150 L CA 1.821 56.570 54.840 -0.153 0.000 0.754 150 L CB -0.595 41.390 42.059 -0.123 0.000 0.893 150 L HN 0.413 nan 8.230 nan 0.000 0.433 151 Q N -0.062 119.769 119.800 0.052 0.000 2.020 151 Q HA -0.148 4.191 4.340 -0.002 0.000 0.198 151 Q C 2.426 178.473 176.000 0.078 0.000 0.974 151 Q CA 1.233 57.077 55.803 0.069 0.000 0.829 151 Q CB -0.051 28.680 28.738 -0.013 0.000 0.894 151 Q HN 0.468 nan 8.270 nan 0.000 0.433 152 L N 0.389 121.618 121.223 0.012 0.000 2.081 152 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 152 L C 2.261 179.274 176.870 0.238 0.000 1.080 152 L CA 1.015 55.851 54.840 -0.007 0.000 0.754 152 L CB -0.538 41.381 42.059 -0.233 0.000 0.893 152 L HN 0.327 nan 8.230 nan 0.000 0.433 153 I N -0.653 120.107 120.570 0.317 0.000 2.315 153 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 153 I C 2.799 179.127 176.117 0.352 0.000 1.117 153 I CA 1.149 62.666 61.300 0.362 0.000 1.404 153 I CB -0.302 37.816 38.000 0.196 0.000 1.071 153 I HN 0.210 nan 8.210 nan 0.000 0.419 154 R N 0.939 121.646 120.500 0.344 0.000 2.073 154 R HA -0.153 4.186 4.340 -0.002 0.000 0.234 154 R C 1.629 178.039 176.300 0.183 0.000 1.134 154 R CA 1.292 57.544 56.100 0.253 0.000 0.952 154 R CB -0.297 30.122 30.300 0.198 0.000 0.850 154 R HN 0.411 nan 8.270 nan 0.000 0.433 155 E N 1.324 121.622 120.200 0.164 0.000 2.520 155 E HA -0.112 4.237 4.350 -0.002 0.000 0.201 155 E C -0.295 176.408 176.600 0.173 0.000 1.122 155 E CA 0.033 56.518 56.400 0.142 0.000 0.896 155 E CB -0.067 29.701 29.700 0.113 0.000 0.891 155 E HN 0.257 nan 8.360 nan 0.000 0.533 156 Q N -1.531 118.389 119.800 0.200 0.000 2.437 156 Q HA -0.276 4.063 4.340 -0.002 0.000 0.274 156 Q C 0.656 176.756 176.000 0.167 0.000 1.165 156 Q CA 0.509 56.429 55.803 0.194 0.000 0.925 156 Q CB -2.007 26.820 28.738 0.148 0.000 1.327 156 Q HN 0.479 nan 8.270 nan 0.000 0.505 157 F N -0.087 119.853 119.950 -0.016 0.000 2.234 157 F HA 0.007 4.534 4.527 -0.001 0.000 0.299 157 F C 0.572 176.198 175.800 -0.290 0.000 1.087 157 F CA 0.801 58.684 58.000 -0.196 0.000 1.340 157 F CB 0.325 39.109 39.000 -0.360 0.000 1.031 157 F HN 0.071 nan 8.300 nan 0.000 0.500 158 F N 1.278 121.283 119.950 0.092 0.000 2.404 158 F HA 0.290 4.816 4.527 -0.002 0.000 0.345 158 F C -1.196 174.631 175.800 0.046 0.000 1.110 158 F CA -2.030 55.948 58.000 -0.037 0.000 1.130 158 F CB 0.334 39.291 39.000 -0.073 0.000 1.129 158 F HN -0.215 nan 8.300 nan 0.000 0.500 159 P HA -0.067 nan 4.420 nan 0.000 0.222 159 P C -0.454 177.007 177.300 0.268 0.000 1.147 159 P CA 0.907 64.153 63.100 0.243 0.000 0.790 159 P CB 0.018 31.884 31.700 0.276 0.000 0.780 160 C N -6.980 112.555 119.300 0.391 0.000 3.336 160 C HA 0.626 5.085 4.460 -0.002 0.000 0.339 160 C C -2.896 172.244 174.990 0.250 0.000 1.468 160 C CA -2.823 56.345 59.018 0.249 0.000 1.287 160 C CB 0.765 28.587 27.740 0.135 0.000 1.682 160 C HN -0.154 nan 8.230 nan 0.000 0.451 161 P HA 0.312 nan 4.420 nan 0.000 0.268 161 P C -0.803 176.518 177.300 0.036 0.000 1.208 161 P CA 0.111 63.241 63.100 0.049 0.000 0.777 161 P CB 0.330 32.033 31.700 0.005 0.000 0.875 162 V N 1.886 121.747 119.914 -0.089 0.000 2.513 162 V HA 0.433 4.552 4.120 -0.002 0.000 0.299 162 V C 0.190 176.180 176.094 -0.174 0.000 1.035 162 V CA -0.257 61.926 62.300 -0.196 0.000 0.889 162 V CB 1.711 33.258 31.823 -0.461 0.000 0.988 162 V HN 0.527 nan 8.190 nan 0.000 0.440 163 S N 5.525 121.127 115.700 -0.163 0.000 2.472 163 S HA 0.746 5.216 4.470 -0.002 0.000 0.303 163 S C -0.675 173.797 174.600 -0.212 0.000 1.099 163 S CA -0.656 57.445 58.200 -0.166 0.000 1.077 163 S CB 0.902 64.022 63.200 -0.133 0.000 1.031 163 S HN 0.646 nan 8.310 nan 0.000 0.487 164 M N 4.249 123.741 119.600 -0.180 0.000 2.227 164 M HA 0.442 4.921 4.480 -0.002 0.000 0.335 164 M C -1.289 174.953 176.300 -0.096 0.000 1.053 164 M CA -0.809 54.398 55.300 -0.155 0.000 0.973 164 M CB 1.729 34.242 32.600 -0.144 0.000 1.623 164 M HN 0.502 nan 8.290 nan 0.000 0.434 165 L N 5.986 127.153 121.223 -0.094 0.000 2.277 165 L HA 0.599 4.938 4.340 -0.002 0.000 0.284 165 L C -1.328 175.546 176.870 0.006 0.000 1.028 165 L CA 0.080 54.906 54.840 -0.023 0.000 0.835 165 L CB 0.409 42.442 42.059 -0.043 0.000 1.215 165 L HN 0.591 nan 8.230 nan 0.000 0.425 166 I N 3.200 123.801 120.570 0.051 0.000 2.433 166 I HA 0.383 4.552 4.170 -0.002 0.000 0.292 166 I C -0.013 176.145 176.117 0.068 0.000 1.001 166 I CA -0.396 60.937 61.300 0.056 0.000 1.119 166 I CB 2.136 40.181 38.000 0.075 0.000 1.289 166 I HN 0.539 nan 8.210 nan 0.000 0.438 167 S N 6.559 122.292 115.700 0.054 0.000 2.508 167 S HA 0.659 5.128 4.470 -0.002 0.000 0.284 167 S C -0.626 174.011 174.600 0.061 0.000 1.192 167 S CA -0.599 57.637 58.200 0.060 0.000 1.070 167 S CB 0.585 63.822 63.200 0.063 0.000 1.004 167 S HN 0.417 nan 8.310 nan 0.000 0.493 168 L N 6.227 127.482 121.223 0.054 0.000 2.295 168 L HA 0.509 4.848 4.340 -0.002 0.000 0.285 168 L C -1.980 174.913 176.870 0.037 0.000 1.035 168 L CA -2.361 52.503 54.840 0.039 0.000 0.806 168 L CB 1.609 43.679 42.059 0.019 0.000 1.214 168 L HN 0.524 nan 8.230 nan 0.000 0.426 169 P HA 0.098 nan 4.420 nan 0.000 0.269 169 P C -0.005 177.302 177.300 0.012 0.000 1.215 169 P CA -0.213 62.909 63.100 0.037 0.000 0.780 169 P CB 1.219 32.933 31.700 0.023 0.000 0.898 170 S N 1.149 116.861 115.700 0.020 0.000 2.336 170 S HA 0.092 4.561 4.470 -0.002 0.000 0.214 170 S C 1.343 175.923 174.600 -0.034 0.000 1.032 170 S CA 1.510 59.694 58.200 -0.026 0.000 1.001 170 S CB -0.689 62.499 63.200 -0.019 0.000 0.953 170 S HN 0.832 nan 8.310 nan 0.000 0.430 171 G N 1.269 110.060 108.800 -0.016 0.000 4.809 171 G HA2 0.325 4.284 3.960 -0.002 0.000 0.225 171 G HA3 0.325 4.284 3.960 -0.002 0.000 0.225 171 G C -1.605 173.287 174.900 -0.012 0.000 1.929 171 G CA -0.605 44.481 45.100 -0.023 0.000 0.616 171 G HN 0.264 nan 8.290 nan 0.000 0.286 172 D N 1.254 121.651 120.400 -0.005 0.000 2.349 172 D HA 0.514 5.153 4.640 -0.002 0.000 0.232 172 D C -0.552 175.742 176.300 -0.009 0.000 1.071 172 D CA -2.086 51.913 54.000 -0.002 0.000 0.832 172 D CB 2.585 43.389 40.800 0.008 0.000 1.086 172 D HN 0.025 nan 8.370 nan 0.000 0.504 173 P HA -0.156 nan 4.420 nan 0.000 0.218 173 P C 0.513 177.804 177.300 -0.014 0.000 1.148 173 P CA 0.969 64.059 63.100 -0.018 0.000 0.822 173 P CB 0.461 32.152 31.700 -0.016 0.000 0.784 174 D N 0.227 120.623 120.400 -0.007 0.000 2.103 174 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 174 D C 1.998 178.297 176.300 -0.002 0.000 0.978 174 D CA 1.009 55.007 54.000 -0.003 0.000 0.829 174 D CB -0.291 40.509 40.800 0.001 0.000 0.981 174 D HN 0.306 nan 8.370 nan 0.000 0.464 175 E N 0.547 120.747 120.200 -0.000 0.000 2.130 175 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 175 E C 2.353 178.952 176.600 -0.002 0.000 0.998 175 E CA 0.602 57.004 56.400 0.003 0.000 0.806 175 E CB -0.029 29.677 29.700 0.010 0.000 0.738 175 E HN 0.352 nan 8.360 nan 0.000 0.459 176 I N 1.045 121.606 120.570 -0.014 0.000 2.113 176 I HA -0.292 3.877 4.170 -0.002 0.000 0.238 176 I C 2.449 178.548 176.117 -0.030 0.000 1.070 176 I CA 1.304 62.586 61.300 -0.030 0.000 1.332 176 I CB -0.515 37.456 38.000 -0.049 0.000 1.044 176 I HN 0.125 nan 8.210 nan 0.000 0.402 177 N N 1.547 120.232 118.700 -0.025 0.000 2.069 177 N HA -0.262 4.478 4.740 -0.002 0.000 0.196 177 N C 1.569 177.079 175.510 0.002 0.000 1.024 177 N CA 2.160 55.201 53.050 -0.016 0.000 0.869 177 N CB -0.112 38.370 38.487 -0.009 0.000 1.035 177 N HN 0.258 nan 8.380 nan 0.000 0.434 178 N N 0.098 118.802 118.700 0.007 0.000 2.106 178 N HA -0.089 4.651 4.740 -0.002 0.000 0.188 178 N C 1.627 177.157 175.510 0.032 0.000 1.029 178 N CA 1.374 54.436 53.050 0.019 0.000 0.848 178 N CB -0.867 37.629 38.487 0.015 0.000 1.007 178 N HN 0.433 nan 8.380 nan 0.000 0.423 179 A N 1.411 124.247 122.820 0.028 0.000 1.902 179 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 179 A C 2.387 180.017 177.584 0.077 0.000 1.181 179 A CA 1.013 53.078 52.037 0.046 0.000 0.623 179 A CB -0.761 18.256 19.000 0.029 0.000 0.818 179 A HN 0.211 nan 8.150 nan 0.000 0.443 180 L N -0.094 121.155 121.223 0.043 0.000 2.056 180 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 180 L C 2.712 179.681 176.870 0.165 0.000 1.078 180 L CA 1.426 56.310 54.840 0.074 0.000 0.749 180 L CB -0.726 41.279 42.059 -0.090 0.000 0.901 180 L HN 0.455 nan 8.230 nan 0.000 0.433 181 V N -1.692 118.280 119.914 0.097 0.000 2.490 181 V HA -0.230 3.889 4.120 -0.002 0.000 0.250 181 V C 2.329 178.485 176.094 0.104 0.000 1.061 181 V CA 1.555 63.913 62.300 0.097 0.000 1.064 181 V CB -0.477 31.382 31.823 0.060 0.000 0.670 181 V HN 0.333 nan 8.190 nan 0.000 0.461 182 L N -0.099 121.183 121.223 0.098 0.000 2.005 182 L HA 0.040 4.379 4.340 -0.002 0.000 0.207 182 L C 2.396 179.339 176.870 0.121 0.000 1.072 182 L CA 2.041 56.935 54.840 0.090 0.000 0.744 182 L CB -0.559 41.545 42.059 0.074 0.000 0.895 182 L HN 0.296 nan 8.230 nan 0.000 0.433 183 L N -1.176 120.153 121.223 0.176 0.000 2.079 183 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 183 L C 2.706 179.662 176.870 0.144 0.000 1.081 183 L CA 1.435 56.402 54.840 0.212 0.000 0.752 183 L CB -0.683 41.562 42.059 0.309 0.000 0.896 183 L HN 0.375 nan 8.230 nan 0.000 0.433 184 S N -0.284 115.520 115.700 0.173 0.000 2.348 184 S HA -0.264 4.205 4.470 -0.002 0.000 0.221 184 S C 1.954 176.607 174.600 0.088 0.000 1.033 184 S CA 1.703 59.965 58.200 0.105 0.000 1.010 184 S CB -0.114 63.188 63.200 0.171 0.000 0.891 184 S HN 0.446 nan 8.310 nan 0.000 0.442 185 E N -0.063 120.197 120.200 0.099 0.000 2.153 185 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 185 E C 1.919 178.588 176.600 0.114 0.000 0.988 185 E CA 1.140 57.598 56.400 0.098 0.000 0.811 185 E CB -0.137 29.611 29.700 0.081 0.000 0.746 185 E HN 0.606 nan 8.360 nan 0.000 0.466 186 I N 0.590 121.217 120.570 0.094 0.000 2.233 186 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 186 I C 2.223 178.401 176.117 0.102 0.000 1.093 186 I CA 1.259 62.598 61.300 0.065 0.000 1.380 186 I CB -0.192 37.831 38.000 0.039 0.000 1.067 186 I HN 0.113 nan 8.210 nan 0.000 0.413 187 D N 0.782 121.254 120.400 0.121 0.000 2.123 187 D HA -0.223 4.416 4.640 -0.002 0.000 0.196 187 D C 2.113 178.472 176.300 0.098 0.000 0.992 187 D CA 1.319 55.389 54.000 0.117 0.000 0.833 187 D CB 0.089 40.912 40.800 0.037 0.000 0.954 187 D HN 0.187 nan 8.370 nan 0.000 0.455 188 E N -0.420 119.838 120.200 0.096 0.000 2.013 188 E HA -0.214 4.135 4.350 -0.002 0.000 0.202 188 E C 2.124 178.793 176.600 0.115 0.000 1.018 188 E CA 0.809 57.262 56.400 0.088 0.000 0.834 188 E CB -0.714 29.039 29.700 0.088 0.000 0.770 188 E HN 0.399 nan 8.360 nan 0.000 0.459 189 F N 1.069 121.024 119.950 0.009 0.000 2.111 189 F HA -0.288 4.238 4.527 -0.002 0.000 0.300 189 F C 2.553 178.353 175.800 0.001 0.000 1.088 189 F CA 1.719 59.723 58.000 0.006 0.000 1.243 189 F CB -0.102 38.892 39.000 -0.009 0.000 0.996 189 F HN 0.026 nan 8.300 nan 0.000 0.483 190 M N -0.670 119.088 119.600 0.262 0.000 2.175 190 M HA -0.195 4.284 4.480 -0.002 0.000 0.264 190 M C 2.204 178.555 176.300 0.085 0.000 1.063 190 M CA 1.609 57.001 55.300 0.154 0.000 1.119 190 M CB -0.366 32.271 32.600 0.061 0.000 1.377 190 M HN 0.076 nan 8.290 nan 0.000 0.415 191 R N -0.014 120.524 120.500 0.064 0.000 2.073 191 R HA -0.160 4.179 4.340 -0.002 0.000 0.229 191 R C 2.108 178.415 176.300 0.011 0.000 1.120 191 R CA 1.601 57.724 56.100 0.039 0.000 0.967 191 R CB -0.312 30.008 30.300 0.033 0.000 0.862 191 R HN 0.403 nan 8.270 nan 0.000 0.436 192 E N 1.098 121.277 120.200 -0.035 0.000 2.077 192 E HA -0.272 4.077 4.350 -0.002 0.000 0.193 192 E C 2.050 178.616 176.600 -0.058 0.000 0.989 192 E CA 1.409 57.757 56.400 -0.085 0.000 0.800 192 E CB 0.033 29.622 29.700 -0.184 0.000 0.746 192 E HN 0.280 nan 8.360 nan 0.000 0.452 193 Q N -0.091 119.674 119.800 -0.059 0.000 2.124 193 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 193 Q C 1.502 177.610 176.000 0.181 0.000 0.977 193 Q CA 1.621 57.480 55.803 0.092 0.000 0.850 193 Q CB 0.018 28.807 28.738 0.086 0.000 0.901 193 Q HN 0.346 nan 8.270 nan 0.000 0.429 194 D N 0.093 120.554 120.400 0.101 0.000 2.178 194 D HA -0.142 4.497 4.640 -0.002 0.000 0.202 194 D C 1.653 178.005 176.300 0.086 0.000 0.974 194 D CA 1.125 55.183 54.000 0.098 0.000 0.841 194 D CB 0.109 40.950 40.800 0.069 0.000 0.953 194 D HN 0.454 nan 8.370 nan 0.000 0.478 195 R N -0.198 120.336 120.500 0.056 0.000 2.300 195 R HA 0.179 4.518 4.340 -0.002 0.000 0.199 195 R C 1.898 178.195 176.300 -0.004 0.000 0.920 195 R CA 0.181 56.295 56.100 0.024 0.000 1.046 195 R CB -0.102 30.201 30.300 0.004 0.000 0.984 195 R HN 0.131 nan 8.270 nan 0.000 0.493 196 L N -0.362 120.870 121.223 0.016 0.000 2.463 196 L HA 0.378 4.717 4.340 -0.002 0.000 0.219 196 L C -0.192 176.480 176.870 -0.329 0.000 1.088 196 L CA 0.145 54.898 54.840 -0.144 0.000 0.849 196 L CB 0.278 42.242 42.059 -0.159 0.000 1.012 196 L HN 0.023 nan 8.230 nan 0.000 0.468 197 F N -0.677 119.271 119.950 -0.003 0.000 2.563 197 F HA 0.590 5.116 4.527 -0.002 0.000 0.316 197 F C 0.862 176.670 175.800 0.014 0.000 1.076 197 F CA -0.939 57.067 58.000 0.010 0.000 0.921 197 F CB 1.302 40.314 39.000 0.020 0.000 1.209 197 F HN -0.248 nan 8.300 nan 0.000 0.462 198 G N 1.016 109.932 108.800 0.193 0.000 2.580 198 G HA2 0.114 4.073 3.960 -0.002 0.000 0.278 198 G HA3 0.114 4.073 3.960 -0.002 0.000 0.278 198 G C 0.630 175.600 174.900 0.117 0.000 1.212 198 G CA -0.552 44.619 45.100 0.118 0.000 0.939 198 G HN 0.616 nan 8.290 nan 0.000 0.513 199 N N -0.011 118.738 118.700 0.082 0.000 2.061 199 N HA -0.145 4.594 4.740 -0.002 0.000 0.193 199 N C 2.471 178.020 175.510 0.064 0.000 1.030 199 N CA 1.739 54.831 53.050 0.070 0.000 0.856 199 N CB -0.344 38.178 38.487 0.058 0.000 1.023 199 N HN 0.377 nan 8.380 nan 0.000 0.424 200 S N 0.575 116.312 115.700 0.062 0.000 2.453 200 S HA -0.024 4.445 4.470 -0.002 0.000 0.231 200 S C 0.217 174.852 174.600 0.058 0.000 1.005 200 S CA 0.376 58.607 58.200 0.051 0.000 0.949 200 S CB -0.100 63.127 63.200 0.045 0.000 0.774 200 S HN 0.306 nan 8.310 nan 0.000 0.510 201 D N 1.218 121.672 120.400 0.091 0.000 2.399 201 D HA 0.237 4.876 4.640 -0.002 0.000 0.241 201 D C -0.006 176.327 176.300 0.055 0.000 1.133 201 D CA -0.049 54.023 54.000 0.119 0.000 0.890 201 D CB 0.453 41.409 40.800 0.259 0.000 1.201 201 D HN 0.148 nan 8.370 nan 0.000 0.432 202 I N 2.078 122.670 120.570 0.036 0.000 2.517 202 I HA -0.039 4.130 4.170 -0.002 0.000 0.285 202 I C 0.675 176.701 176.117 -0.152 0.000 1.106 202 I CA 0.078 61.362 61.300 -0.028 0.000 1.402 202 I CB 0.273 38.271 38.000 -0.003 0.000 1.399 202 I HN -0.060 nan 8.210 nan 0.000 0.535 203 K N 8.694 128.972 120.400 -0.204 0.000 2.205 203 K HA 0.270 4.589 4.320 -0.002 0.000 0.279 203 K C -1.699 174.737 176.600 -0.273 0.000 1.027 203 K CA -1.373 54.681 56.287 -0.388 0.000 0.932 203 K CB 0.746 33.098 32.500 -0.247 0.000 1.032 203 K HN 0.169 nan 8.250 nan 0.000 0.466 204 P HA -0.149 nan 4.420 nan 0.000 0.218 204 P C -0.432 176.835 177.300 -0.055 0.000 1.148 204 P CA 0.734 63.778 63.100 -0.093 0.000 0.822 204 P CB 0.272 31.976 31.700 0.007 0.000 0.784 205 L N -1.084 120.103 121.223 -0.059 0.000 2.283 205 L HA 0.543 4.882 4.340 -0.002 0.000 0.281 205 L C 1.076 177.878 176.870 -0.113 0.000 1.033 205 L CA -0.852 53.910 54.840 -0.131 0.000 0.848 205 L CB 0.220 42.159 42.059 -0.199 0.000 1.226 205 L HN -0.177 nan 8.230 nan 0.000 0.429 206 A N 4.445 127.202 122.820 -0.104 0.000 1.930 206 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 206 A C 0.462 178.006 177.584 -0.067 0.000 1.175 206 A CA 1.547 53.543 52.037 -0.069 0.000 0.627 206 A CB -0.735 18.246 19.000 -0.032 0.000 0.815 206 A HN 0.941 nan 8.150 nan 0.000 0.443 207 N N -4.518 114.122 118.700 -0.100 0.000 4.046 207 N HA 0.370 5.109 4.740 -0.002 0.000 0.217 207 N C -1.646 173.771 175.510 -0.156 0.000 1.317 207 N CA -0.442 52.542 53.050 -0.109 0.000 0.871 207 N CB 0.983 39.448 38.487 -0.037 0.000 1.461 207 N HN -0.001 nan 8.380 nan 0.000 0.489 208 V N 0.668 120.470 119.914 -0.187 0.000 2.483 208 V HA 0.542 4.661 4.120 -0.002 0.000 0.297 208 V C -0.636 175.502 176.094 0.073 0.000 1.027 208 V CA -0.534 61.683 62.300 -0.137 0.000 0.855 208 V CB 1.235 32.865 31.823 -0.321 0.000 0.995 208 V HN 0.672 nan 8.190 nan 0.000 0.424 209 I N 5.984 126.619 120.570 0.109 0.000 2.330 209 I HA 0.505 4.674 4.170 -0.002 0.000 0.289 209 I C -0.015 176.259 176.117 0.263 0.000 1.001 209 I CA -0.712 60.722 61.300 0.224 0.000 1.193 209 I CB 1.711 39.837 38.000 0.211 0.000 1.345 209 I HN 0.518 nan 8.210 nan 0.000 0.461 210 V N 2.965 123.083 119.914 0.341 0.000 2.713 210 V HA 0.633 4.752 4.120 -0.002 0.000 0.307 210 V C -0.549 175.666 176.094 0.202 0.000 1.052 210 V CA -0.483 61.964 62.300 0.246 0.000 0.967 210 V CB 1.809 33.758 31.823 0.209 0.000 1.019 210 V HN 0.794 nan 8.190 nan 0.000 0.459 211 N N 1.727 120.482 118.700 0.093 0.000 2.295 211 N HA 0.480 5.219 4.740 -0.002 0.000 0.293 211 N C -1.830 173.695 175.510 0.025 0.000 1.040 211 N CA -0.563 52.499 53.050 0.020 0.000 0.840 211 N CB 1.977 40.432 38.487 -0.054 0.000 1.468 211 N HN 0.939 nan 8.380 nan 0.000 0.478 212 D N 0.810 121.211 120.400 0.003 0.000 2.317 212 D HA 0.249 4.888 4.640 -0.002 0.000 0.234 212 D C 0.490 176.772 176.300 -0.030 0.000 1.112 212 D CA -0.275 53.714 54.000 -0.019 0.000 0.840 212 D CB 0.704 41.475 40.800 -0.048 0.000 1.078 212 D HN 0.330 nan 8.370 nan 0.000 0.486 213 N N 1.840 120.534 118.700 -0.009 0.000 2.149 213 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 213 N C 1.314 176.685 175.510 -0.232 0.000 1.019 213 N CA 1.246 54.268 53.050 -0.047 0.000 0.857 213 N CB -0.110 38.409 38.487 0.053 0.000 0.997 213 N HN 0.476 nan 8.380 nan 0.000 0.426 214 T N 0.494 114.943 114.554 -0.174 0.000 2.674 214 T HA -0.190 4.159 4.350 -0.002 0.000 0.265 214 T C 1.880 176.454 174.700 -0.209 0.000 1.039 214 T CA 1.443 63.421 62.100 -0.203 0.000 1.150 214 T CB -0.348 68.438 68.868 -0.136 0.000 0.864 214 T HN 0.214 nan 8.240 nan 0.000 0.427 215 Q N 0.856 120.561 119.800 -0.158 0.000 2.135 215 Q HA -0.001 4.338 4.340 -0.002 0.000 0.204 215 Q C 2.123 177.992 176.000 -0.219 0.000 0.981 215 Q CA 1.683 57.391 55.803 -0.158 0.000 0.856 215 Q CB -0.451 28.220 28.738 -0.110 0.000 0.902 215 Q HN 0.541 nan 8.270 nan 0.000 0.425 216 M N -0.669 118.810 119.600 -0.202 0.000 2.156 216 M HA -0.140 4.340 4.480 -0.002 0.000 0.264 216 M C 2.213 178.378 176.300 -0.226 0.000 1.067 216 M CA 1.484 56.670 55.300 -0.189 0.000 1.131 216 M CB -0.260 32.380 32.600 0.066 0.000 1.368 216 M HN 0.274 nan 8.290 nan 0.000 0.416 217 Q N -0.190 119.362 119.800 -0.414 0.000 2.181 217 Q HA -0.186 4.153 4.340 -0.002 0.000 0.205 217 Q C 2.157 177.975 176.000 -0.304 0.000 0.980 217 Q CA 1.305 56.783 55.803 -0.541 0.000 0.862 217 Q CB -0.187 28.062 28.738 -0.816 0.000 0.905 217 Q HN 0.440 nan 8.270 nan 0.000 0.429 218 R N 0.545 120.887 120.500 -0.262 0.000 2.066 218 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 218 R C 2.198 178.396 176.300 -0.170 0.000 1.131 218 R CA 1.141 57.126 56.100 -0.192 0.000 0.955 218 R CB -0.179 30.018 30.300 -0.172 0.000 0.851 218 R HN 0.233 nan 8.270 nan 0.000 0.432 219 I N 0.542 120.975 120.570 -0.229 0.000 2.264 219 I HA -0.301 3.868 4.170 -0.002 0.000 0.248 219 I C 2.129 178.175 176.117 -0.120 0.000 1.111 219 I CA 1.271 62.424 61.300 -0.244 0.000 1.382 219 I CB -0.158 37.517 38.000 -0.542 0.000 1.060 219 I HN 0.206 nan 8.210 nan 0.000 0.418 220 I N 0.771 121.302 120.570 -0.065 0.000 2.286 220 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 220 I C 2.541 178.675 176.117 0.028 0.000 1.104 220 I CA 1.416 62.751 61.300 0.057 0.000 1.397 220 I CB -0.377 37.716 38.000 0.154 0.000 1.072 220 I HN 0.329 nan 8.210 nan 0.000 0.417 221 E N 0.511 120.698 120.200 -0.022 0.000 2.482 221 E HA -0.061 4.288 4.350 -0.002 0.000 0.196 221 E C 1.761 178.349 176.600 -0.021 0.000 1.047 221 E CA 0.662 57.052 56.400 -0.017 0.000 0.869 221 E CB 0.013 29.690 29.700 -0.038 0.000 0.836 221 E HN 0.318 nan 8.360 nan 0.000 0.520 222 S N 1.210 116.891 115.700 -0.032 0.000 2.345 222 S HA -0.171 4.298 4.470 -0.002 0.000 0.220 222 S C 1.265 175.861 174.600 -0.006 0.000 1.031 222 S CA 1.403 59.587 58.200 -0.028 0.000 0.996 222 S CB -0.257 62.917 63.200 -0.044 0.000 0.882 222 S HN 0.558 nan 8.310 nan 0.000 0.445 234 V N 1.790 121.783 119.914 0.131 0.000 2.513 234 V HA 0.240 4.359 4.120 -0.002 0.000 0.299 234 V C -0.050 176.069 176.094 0.042 0.000 1.035 234 V CA -0.830 61.516 62.300 0.076 0.000 0.889 234 V CB 1.687 33.554 31.823 0.075 0.000 0.988 234 V HN 0.230 nan 8.190 nan 0.000 0.440 235 N N 3.509 122.203 118.700 -0.010 0.000 2.482 235 N HA 0.055 4.794 4.740 -0.002 0.000 0.260 235 N C 1.166 176.664 175.510 -0.020 0.000 1.236 235 N CA -0.321 52.695 53.050 -0.057 0.000 0.938 235 N CB 0.712 39.089 38.487 -0.183 0.000 1.128 235 N HN 0.935 nan 8.380 nan 0.000 0.448 236 W N 3.832 125.138 121.300 0.009 0.000 2.402 236 W HA -0.054 4.605 4.660 -0.001 0.000 0.286 236 W C 0.863 177.396 176.519 0.023 0.000 1.221 236 W CA 0.263 57.623 57.345 0.025 0.000 1.257 236 W CB -0.384 29.090 29.460 0.023 0.000 1.120 236 W HN 0.535 nan 8.180 nan 0.000 0.551 237 K N 1.197 121.048 120.400 -0.915 0.000 2.032 237 K HA -0.262 4.057 4.320 -0.002 0.000 0.209 237 K C 2.039 178.448 176.600 -0.318 0.000 1.048 237 K CA 2.348 58.115 56.287 -0.867 0.000 0.927 237 K CB -0.482 31.483 32.500 -0.893 0.000 0.712 237 K HN 0.153 nan 8.250 nan 0.000 0.441 238 E N 0.882 120.943 120.200 -0.232 0.000 2.033 238 E HA -0.225 4.124 4.350 -0.002 0.000 0.199 238 E C 1.944 178.506 176.600 -0.063 0.000 1.011 238 E CA 1.844 58.171 56.400 -0.123 0.000 0.815 238 E CB -0.021 29.627 29.700 -0.086 0.000 0.755 238 E HN 0.030 nan 8.360 nan 0.000 0.451 239 V N 1.016 120.932 119.914 0.004 0.000 2.295 239 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 239 V C 2.428 178.537 176.094 0.026 0.000 1.049 239 V CA 1.867 64.197 62.300 0.049 0.000 1.024 239 V CB -0.873 31.032 31.823 0.136 0.000 0.648 239 V HN 0.531 nan 8.190 nan 0.000 0.447 240 A N 0.462 123.362 122.820 0.133 0.000 1.883 240 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 240 A C 2.057 179.598 177.584 -0.071 0.000 1.186 240 A CA 2.230 54.345 52.037 0.130 0.000 0.624 240 A CB -0.787 18.436 19.000 0.372 0.000 0.822 240 A HN 0.592 nan 8.150 nan 0.000 0.444 241 N N 0.698 119.359 118.700 -0.065 0.000 2.061 241 N HA -0.151 4.588 4.740 -0.002 0.000 0.193 241 N C 1.289 176.722 175.510 -0.128 0.000 1.030 241 N CA 1.661 54.651 53.050 -0.101 0.000 0.856 241 N CB -0.573 37.849 38.487 -0.109 0.000 1.023 241 N HN 0.469 nan 8.380 nan 0.000 0.424 242 D N 0.697 121.026 120.400 -0.119 0.000 2.104 242 D HA -0.098 4.541 4.640 -0.002 0.000 0.194 242 D C 1.591 177.816 176.300 -0.124 0.000 0.994 242 D CA 0.760 54.700 54.000 -0.101 0.000 0.830 242 D CB -0.414 40.347 40.800 -0.064 0.000 0.959 242 D HN 0.306 nan 8.370 nan 0.000 0.452 243 N N 0.424 118.964 118.700 -0.265 0.000 2.043 243 N HA -0.121 4.618 4.740 -0.002 0.000 0.193 243 N C 2.123 177.491 175.510 -0.236 0.000 1.037 243 N CA 0.879 53.675 53.050 -0.424 0.000 0.851 243 N CB -0.266 37.469 38.487 -1.253 0.000 1.027 243 N HN 0.058 nan 8.380 nan 0.000 0.422 244 V N 1.497 121.256 119.914 -0.258 0.000 2.233 244 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 244 V C 2.585 178.757 176.094 0.131 0.000 1.050 244 V CA 1.434 63.689 62.300 -0.075 0.000 1.010 244 V CB -0.659 31.049 31.823 -0.191 0.000 0.637 244 V HN 0.064 nan 8.190 nan 0.000 0.444 245 V N 1.039 120.936 119.914 -0.029 0.000 2.295 245 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 245 V C 2.760 178.855 176.094 0.002 0.000 1.049 245 V CA 2.328 64.528 62.300 -0.166 0.000 1.024 245 V CB -0.932 30.606 31.823 -0.475 0.000 0.648 245 V HN 0.777 nan 8.190 nan 0.000 0.447 246 S N -0.291 115.463 115.700 0.089 0.000 2.368 246 S HA -0.253 4.216 4.470 -0.002 0.000 0.225 246 S C 1.964 176.680 174.600 0.194 0.000 1.030 246 S CA 2.033 60.343 58.200 0.183 0.000 0.999 246 S CB -1.000 62.301 63.200 0.169 0.000 0.844 246 S HN 0.569 nan 8.310 nan 0.000 0.459 247 T N 3.271 117.956 114.554 0.219 0.000 2.635 247 T HA -0.011 4.338 4.350 -0.002 0.000 0.267 247 T C 1.763 176.599 174.700 0.226 0.000 1.040 247 T CA 1.757 64.021 62.100 0.273 0.000 1.156 247 T CB -0.687 68.398 68.868 0.361 0.000 0.863 247 T HN 0.322 nan 8.240 nan 0.000 0.430 248 L N -0.089 121.299 121.223 0.274 0.000 2.042 248 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 248 L C 2.617 179.779 176.870 0.487 0.000 1.076 248 L CA 1.591 56.641 54.840 0.350 0.000 0.749 248 L CB -0.569 41.699 42.059 0.348 0.000 0.893 248 L HN 0.319 nan 8.230 nan 0.000 0.432 249 H N 0.316 119.546 119.070 0.267 0.000 2.353 249 H HA -0.160 4.395 4.556 -0.002 0.000 0.300 249 H C 2.141 177.495 175.328 0.044 0.000 1.090 249 H CA 1.890 58.036 56.048 0.164 0.000 1.327 249 H CB 0.099 29.663 29.762 -0.329 0.000 1.383 249 H HN 0.309 nan 8.280 nan 0.000 0.508 250 E N -0.043 120.134 120.200 -0.039 0.000 2.038 250 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 250 E C 2.378 178.816 176.600 -0.270 0.000 1.000 250 E CA 1.608 57.902 56.400 -0.177 0.000 0.803 250 E CB -0.253 29.433 29.700 -0.023 0.000 0.750 250 E HN 0.751 nan 8.360 nan 0.000 0.448 251 I N -0.363 120.086 120.570 -0.203 0.000 2.700 251 I HA -0.164 4.006 4.170 -0.002 0.000 0.261 251 I C 1.984 178.071 176.117 -0.051 0.000 1.219 251 I CA 1.112 62.329 61.300 -0.138 0.000 1.463 251 I CB -0.134 37.795 38.000 -0.117 0.000 1.092 251 I HN -0.037 nan 8.210 nan 0.000 0.452 252 N N 1.730 120.389 118.700 -0.069 0.000 2.173 252 N HA -0.067 4.672 4.740 -0.002 0.000 0.184 252 N C 1.762 177.157 175.510 -0.190 0.000 1.025 252 N CA 1.340 54.301 53.050 -0.149 0.000 0.852 252 N CB -0.059 38.350 38.487 -0.130 0.000 0.998 252 N HN 0.252 nan 8.380 nan 0.000 0.427 253 I N 1.367 121.777 120.570 -0.267 0.000 2.099 253 I HA -0.253 3.916 4.170 -0.002 0.000 0.239 253 I C 2.218 178.216 176.117 -0.198 0.000 1.066 253 I CA 0.985 62.133 61.300 -0.252 0.000 1.324 253 I CB -1.080 36.711 38.000 -0.347 0.000 1.037 253 I HN 0.143 nan 8.210 nan 0.000 0.401 254 I N 0.922 121.331 120.570 -0.268 0.000 2.118 254 I HA -0.240 3.929 4.170 -0.002 0.000 0.241 254 I C -0.466 175.439 176.117 -0.354 0.000 1.070 254 I CA 1.851 62.956 61.300 -0.325 0.000 1.327 254 I CB -1.692 35.907 38.000 -0.667 0.000 1.034 254 I HN 0.169 nan 8.210 nan 0.000 0.405 255 P HA -0.163 nan 4.420 nan 0.000 0.222 255 P C 1.274 178.444 177.300 -0.215 0.000 1.147 255 P CA 1.187 64.098 63.100 -0.316 0.000 0.790 255 P CB 0.078 31.672 31.700 -0.176 0.000 0.780 256 E N -0.351 119.734 120.200 -0.191 0.000 2.170 256 E HA -0.044 4.305 4.350 -0.002 0.000 0.191 256 E C 1.400 177.886 176.600 -0.190 0.000 0.981 256 E CA 1.055 57.353 56.400 -0.171 0.000 0.830 256 E CB -0.493 29.118 29.700 -0.148 0.000 0.775 256 E HN 0.102 nan 8.360 nan 0.000 0.470 257 N N -0.964 117.609 118.700 -0.211 0.000 2.184 257 N HA 0.047 4.786 4.740 -0.002 0.000 0.206 257 N C -0.917 174.218 175.510 -0.625 0.000 1.151 257 N CA 0.134 52.964 53.050 -0.368 0.000 0.878 257 N CB 0.888 39.149 38.487 -0.377 0.000 1.014 257 N HN 0.089 nan 8.380 nan 0.000 0.512 258 Y N -0.100 120.077 120.300 -0.205 0.000 2.386 258 Y HA 0.545 5.094 4.550 -0.002 0.000 0.334 258 Y C 0.645 176.429 175.900 -0.192 0.000 1.002 258 Y CA -0.990 56.997 58.100 -0.188 0.000 1.068 258 Y CB 1.939 40.258 38.460 -0.235 0.000 1.203 258 Y HN -0.176 nan 8.280 nan 0.000 0.443 259 G N 0.444 109.246 108.800 0.004 0.000 2.601 259 G HA2 0.590 4.549 3.960 -0.002 0.000 0.317 259 G HA3 0.590 4.549 3.960 -0.002 0.000 0.317 259 G C -1.141 173.758 174.900 -0.001 0.000 1.246 259 G CA -0.766 44.316 45.100 -0.030 0.000 1.012 259 G HN 0.485 nan 8.290 nan 0.000 0.494 260 S N -1.880 113.816 115.700 -0.007 0.000 2.569 260 S HA 0.406 4.875 4.470 -0.002 0.000 0.280 260 S C 0.138 174.749 174.600 0.020 0.000 1.111 260 S CA -0.116 58.092 58.200 0.014 0.000 0.887 260 S CB 1.854 65.060 63.200 0.010 0.000 1.095 260 S HN 0.637 nan 8.310 nan 0.000 0.476 261 D N 2.156 122.577 120.400 0.035 0.000 2.355 261 D HA 0.091 4.730 4.640 -0.002 0.000 0.218 261 D C 0.872 177.194 176.300 0.036 0.000 1.004 261 D CA 0.539 54.558 54.000 0.033 0.000 0.880 261 D CB 0.067 40.891 40.800 0.041 0.000 0.911 261 D HN 0.335 nan 8.370 nan 0.000 0.528 262 N N -0.262 118.464 118.700 0.043 0.000 2.784 262 N HA 0.109 4.848 4.740 -0.002 0.000 0.227 262 N C -0.909 174.630 175.510 0.049 0.000 1.109 262 N CA 0.481 53.562 53.050 0.052 0.000 1.184 262 N CB 0.645 39.174 38.487 0.070 0.000 1.554 262 N HN -0.073 nan 8.380 nan 0.000 0.589 263 V N 1.124 121.075 119.914 0.061 0.000 2.487 263 V HA 0.522 4.641 4.120 -0.002 0.000 0.298 263 V C -0.813 175.310 176.094 0.049 0.000 1.028 263 V CA -0.814 61.524 62.300 0.063 0.000 0.860 263 V CB 1.133 33.017 31.823 0.101 0.000 0.991 263 V HN 0.357 nan 8.190 nan 0.000 0.427 264 T N 3.696 118.266 114.554 0.026 0.000 2.823 264 T HA 0.471 4.820 4.350 -0.002 0.000 0.279 264 T C -0.923 173.789 174.700 0.021 0.000 0.998 264 T CA -0.318 61.782 62.100 0.001 0.000 0.994 264 T CB 1.196 70.040 68.868 -0.039 0.000 0.960 264 T HN 0.527 nan 8.240 nan 0.000 0.448 265 Y N 4.191 124.413 120.300 -0.129 0.000 2.477 265 Y HA 0.355 4.905 4.550 -0.002 0.000 0.349 265 Y C 0.148 175.947 175.900 -0.168 0.000 0.977 265 Y CA -1.214 56.814 58.100 -0.121 0.000 1.214 265 Y CB 0.063 38.487 38.460 -0.059 0.000 1.124 265 Y HN 0.743 nan 8.280 nan 0.000 0.521 266 D N 5.335 125.536 120.400 -0.332 0.000 2.385 266 D HA 0.385 5.024 4.640 -0.002 0.000 0.254 266 D C -2.304 173.802 176.300 -0.324 0.000 1.053 266 D CA -2.383 51.456 54.000 -0.269 0.000 0.992 266 D CB 1.227 41.906 40.800 -0.201 0.000 1.145 266 D HN 0.190 nan 8.370 nan 0.000 0.523 267 P HA -0.260 nan 4.420 nan 0.000 0.216 267 P C 1.462 178.631 177.300 -0.218 0.000 1.157 267 P CA 2.431 65.409 63.100 -0.203 0.000 0.880 267 P CB -0.118 31.481 31.700 -0.168 0.000 0.791 268 S N -1.168 114.406 115.700 -0.210 0.000 2.383 268 S HA -0.226 4.243 4.470 -0.002 0.000 0.229 268 S C 1.739 176.203 174.600 -0.227 0.000 1.030 268 S CA 1.666 59.755 58.200 -0.185 0.000 1.002 268 S CB -1.371 61.736 63.200 -0.154 0.000 0.829 268 S HN 0.100 nan 8.310 nan 0.000 0.467 269 D N 1.490 121.669 120.400 -0.369 0.000 2.097 269 D HA -0.056 4.583 4.640 -0.002 0.000 0.195 269 D C 1.936 178.020 176.300 -0.360 0.000 0.989 269 D CA 1.217 54.910 54.000 -0.511 0.000 0.827 269 D CB -0.512 39.622 40.800 -1.110 0.000 0.966 269 D HN 0.394 nan 8.370 nan 0.000 0.456 270 L N 0.944 121.982 121.223 -0.308 0.000 2.046 270 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 270 L C 2.263 179.108 176.870 -0.041 0.000 1.077 270 L CA 1.189 56.029 54.840 0.000 0.000 0.747 270 L CB -0.346 41.754 42.059 0.068 0.000 0.896 270 L HN -0.025 nan 8.230 nan 0.000 0.432 271 I N -0.620 119.890 120.570 -0.100 0.000 2.179 271 I HA -0.341 3.828 4.170 -0.002 0.000 0.242 271 I C 2.571 178.655 176.117 -0.055 0.000 1.088 271 I CA 1.548 62.797 61.300 -0.084 0.000 1.357 271 I CB -0.456 37.482 38.000 -0.103 0.000 1.051 271 I HN 0.270 nan 8.210 nan 0.000 0.409 272 K N 0.864 121.224 120.400 -0.067 0.000 2.020 272 K HA -0.256 4.063 4.320 -0.002 0.000 0.212 272 K C 2.203 178.793 176.600 -0.017 0.000 1.050 272 K CA 1.762 58.022 56.287 -0.045 0.000 0.929 272 K CB -0.248 32.215 32.500 -0.063 0.000 0.714 272 K HN 0.103 nan 8.250 nan 0.000 0.443 273 L N 1.175 122.394 121.223 -0.006 0.000 2.127 273 L HA -0.133 4.206 4.340 -0.002 0.000 0.211 273 L C 1.733 178.622 176.870 0.030 0.000 1.089 273 L CA 1.595 56.449 54.840 0.024 0.000 0.757 273 L CB -0.094 42.000 42.059 0.058 0.000 0.899 273 L HN 0.226 nan 8.230 nan 0.000 0.434 274 L N -2.209 119.032 121.223 0.030 0.000 2.529 274 L HA 0.091 4.431 4.340 -0.002 0.000 0.223 274 L C 1.897 178.784 176.870 0.029 0.000 1.113 274 L CA 0.275 55.145 54.840 0.049 0.000 0.861 274 L CB -0.135 41.980 42.059 0.094 0.000 1.012 274 L HN 0.104 nan 8.230 nan 0.000 0.461 275 S N -0.732 114.973 115.700 0.007 0.000 2.527 275 S HA 0.215 4.684 4.470 -0.002 0.000 0.227 275 S C 1.731 176.320 174.600 -0.019 0.000 1.059 275 S CA 0.030 58.225 58.200 -0.009 0.000 0.919 275 S CB 0.613 63.803 63.200 -0.017 0.000 0.805 275 S HN 0.133 nan 8.310 nan 0.000 0.500 276 I N 1.660 122.226 120.570 -0.007 0.000 2.685 276 I HA 0.128 4.297 4.170 -0.002 0.000 0.251 276 I C -1.194 174.927 176.117 0.008 0.000 1.102 276 I CA 0.100 61.399 61.300 -0.002 0.000 1.442 276 I CB -2.490 35.515 38.000 0.008 0.000 1.194 276 I HN 0.043 nan 8.210 nan 0.000 0.448 277 P HA -0.139 nan 4.420 nan 0.000 0.216 277 P C 1.102 178.413 177.300 0.019 0.000 1.157 277 P CA 2.529 65.651 63.100 0.036 0.000 0.880 277 P CB -0.000 31.731 31.700 0.052 0.000 0.791 278 G N -1.933 106.863 108.800 -0.007 0.000 2.148 278 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.254 278 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.254 278 G C 0.467 175.335 174.900 -0.053 0.000 0.981 278 G CA 0.496 45.576 45.100 -0.035 0.000 0.670 278 G HN 0.347 nan 8.290 nan 0.000 0.528 279 R N -1.713 118.759 120.500 -0.047 0.000 3.361 279 R HA 0.698 5.037 4.340 -0.002 0.000 0.188 279 R C -0.235 175.968 176.300 -0.161 0.000 1.441 279 R CA -0.966 55.072 56.100 -0.104 0.000 0.810 279 R CB 0.205 30.527 30.300 0.036 0.000 1.658 279 R HN 0.063 nan 8.270 nan 0.000 0.483 280 F N 1.495 121.467 119.950 0.038 0.000 2.443 280 F HA 0.329 4.856 4.527 -0.001 0.000 0.353 280 F C 0.217 176.020 175.800 0.005 0.000 1.101 280 F CA -0.088 57.942 58.000 0.050 0.000 1.226 280 F CB 0.713 39.774 39.000 0.101 0.000 1.140 280 F HN 0.112 nan 8.300 nan 0.000 0.557 281 L N 2.623 123.949 121.223 0.172 0.000 2.370 281 L HA 0.717 5.057 4.340 -0.002 0.000 0.266 281 L C -0.536 176.309 176.870 -0.042 0.000 1.002 281 L CA -0.094 54.770 54.840 0.041 0.000 0.818 281 L CB 2.357 44.441 42.059 0.042 0.000 1.325 281 L HN 0.619 nan 8.230 nan 0.000 0.418 282 T N 3.835 118.313 114.554 -0.127 0.000 2.896 282 T HA 0.722 5.071 4.350 -0.002 0.000 0.297 282 T C -1.236 173.420 174.700 -0.074 0.000 1.108 282 T CA -0.418 61.616 62.100 -0.110 0.000 1.004 282 T CB 1.207 69.867 68.868 -0.347 0.000 1.159 282 T HN 0.457 nan 8.240 nan 0.000 0.499 283 I N 1.796 122.285 120.570 -0.134 0.000 2.569 283 I HA 0.577 4.746 4.170 -0.002 0.000 0.290 283 I C 0.329 176.423 176.117 -0.038 0.000 1.088 283 I CA -0.973 60.175 61.300 -0.254 0.000 1.047 283 I CB 2.386 39.968 38.000 -0.696 0.000 1.237 283 I HN 0.751 nan 8.210 nan 0.000 0.421 284 G N 4.148 112.946 108.800 -0.003 0.000 2.417 284 G HA2 0.504 4.464 3.960 -0.002 0.000 0.320 284 G HA3 0.504 4.464 3.960 -0.002 0.000 0.320 284 G C -1.066 173.815 174.900 -0.031 0.000 1.204 284 G CA -0.531 44.598 45.100 0.048 0.000 0.923 284 G HN 0.559 nan 8.290 nan 0.000 0.466 285 K N 1.693 122.095 120.400 0.002 0.000 2.293 285 K HA 0.634 4.953 4.320 -0.002 0.000 0.267 285 K C -0.378 176.148 176.600 -0.125 0.000 1.010 285 K CA -0.606 55.574 56.287 -0.178 0.000 0.875 285 K CB 1.143 33.576 32.500 -0.111 0.000 1.106 285 K HN 0.478 nan 8.250 nan 0.000 0.450 286 A N 5.450 128.156 122.820 -0.191 0.000 2.291 286 A HA 0.404 4.723 4.320 -0.002 0.000 0.311 286 A C -0.572 176.960 177.584 -0.087 0.000 1.224 286 A CA -0.840 51.142 52.037 -0.092 0.000 0.821 286 A CB 0.606 19.576 19.000 -0.051 0.000 1.172 286 A HN 0.842 nan 8.150 nan 0.000 0.494 287 R N 1.433 121.906 120.500 -0.046 0.000 2.442 287 R HA 0.391 4.730 4.340 -0.002 0.000 0.291 287 R C -1.092 175.208 176.300 -0.001 0.000 1.069 287 R CA 0.316 56.407 56.100 -0.014 0.000 1.022 287 R CB 0.555 30.803 30.300 -0.086 0.000 0.976 287 R HN 0.655 nan 8.270 nan 0.000 0.443 288 I N 2.660 123.267 120.570 0.062 0.000 2.466 288 I HA 0.183 4.352 4.170 -0.002 0.000 0.279 288 I C 0.441 176.555 176.117 -0.005 0.000 1.033 288 I CA 0.064 61.392 61.300 0.047 0.000 1.123 288 I CB 1.873 39.949 38.000 0.126 0.000 1.237 288 I HN 0.761 nan 8.210 nan 0.000 0.460 289 A N 5.747 128.529 122.820 -0.063 0.000 1.896 289 A HA 0.227 4.546 4.320 -0.002 0.000 0.213 289 A C 1.024 178.526 177.584 -0.137 0.000 1.306 289 A CA 0.395 52.390 52.037 -0.069 0.000 0.626 289 A CB 0.050 19.021 19.000 -0.048 0.000 0.994 289 A HN 0.511 nan 8.150 nan 0.000 0.475 290 K N 1.127 121.490 120.400 -0.061 0.000 2.307 290 K HA 0.126 4.445 4.320 -0.002 0.000 0.285 290 K C -1.336 175.212 176.600 -0.087 0.000 1.073 290 K CA -0.066 56.210 56.287 -0.018 0.000 0.996 290 K CB -0.326 32.167 32.500 -0.013 0.000 0.994 290 K HN 0.386 nan 8.250 nan 0.000 0.452 291 F N 3.634 123.507 119.950 -0.128 0.000 2.624 291 F HA -0.065 4.461 4.527 -0.001 0.000 0.352 291 F C 0.642 175.775 175.800 -1.112 0.000 1.275 291 F CA 0.016 57.722 58.000 -0.490 0.000 1.220 291 F CB -0.615 38.146 39.000 -0.399 0.000 1.674 291 F HN 0.516 nan 8.300 nan 0.000 0.683 292 D N -1.193 118.806 120.400 -0.668 0.000 2.552 292 D HA 0.312 4.951 4.640 -0.002 0.000 0.239 292 D C 0.492 176.841 176.300 0.082 0.000 1.139 292 D CA -0.795 52.870 54.000 -0.558 0.000 0.914 292 D CB 0.830 41.515 40.800 -0.191 0.000 1.461 292 D HN 0.071 nan 8.370 nan 0.000 0.462 293 L N -0.257 121.138 121.223 0.286 0.000 2.131 293 L HA -0.114 4.226 4.340 -0.002 0.000 0.210 293 L C 2.184 179.228 176.870 0.289 0.000 1.092 293 L CA 1.154 56.232 54.840 0.396 0.000 0.759 293 L CB -0.487 41.727 42.059 0.259 0.000 0.903 293 L HN 0.602 nan 8.230 nan 0.000 0.435 294 H N -0.680 118.446 119.070 0.094 0.000 2.294 294 H HA -0.136 4.418 4.556 -0.002 0.000 0.306 294 H C 2.473 177.834 175.328 0.056 0.000 1.065 294 H CA 1.346 57.428 56.048 0.057 0.000 1.343 294 H CB 0.370 30.148 29.762 0.026 0.000 1.396 294 H HN 0.340 nan 8.280 nan 0.000 0.506 295 S N 0.572 116.309 115.700 0.061 0.000 2.447 295 S HA -0.117 4.352 4.470 -0.002 0.000 0.233 295 S C 2.127 176.751 174.600 0.040 0.000 1.006 295 S CA 0.833 59.018 58.200 -0.024 0.000 0.957 295 S CB -0.396 62.791 63.200 -0.020 0.000 0.773 295 S HN 0.357 nan 8.310 nan 0.000 0.507 296 L N 2.220 123.522 121.223 0.132 0.000 1.976 296 L HA 0.009 4.348 4.340 -0.002 0.000 0.209 296 L C 2.608 179.540 176.870 0.104 0.000 1.071 296 L CA 2.472 57.411 54.840 0.165 0.000 0.746 296 L CB -0.995 41.229 42.059 0.276 0.000 0.890 296 L HN 0.460 nan 8.230 nan 0.000 0.432 297 E N -0.681 119.584 120.200 0.109 0.000 2.171 297 E HA -0.271 4.078 4.350 -0.002 0.000 0.197 297 E C 1.863 178.488 176.600 0.043 0.000 0.997 297 E CA 1.832 58.281 56.400 0.082 0.000 0.810 297 E CB -0.220 29.551 29.700 0.118 0.000 0.738 297 E HN 0.711 nan 8.360 nan 0.000 0.467 298 N N -0.458 118.240 118.700 -0.002 0.000 2.173 298 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 298 N C 2.013 177.515 175.510 -0.014 0.000 1.025 298 N CA 1.296 54.321 53.050 -0.042 0.000 0.852 298 N CB -0.020 38.388 38.487 -0.131 0.000 0.998 298 N HN 0.191 nan 8.380 nan 0.000 0.427 299 S N 0.967 116.664 115.700 -0.005 0.000 2.428 299 S HA 0.007 4.476 4.470 -0.002 0.000 0.230 299 S C 1.961 176.564 174.600 0.005 0.000 1.014 299 S CA 0.383 58.583 58.200 -0.001 0.000 0.957 299 S CB -0.452 62.748 63.200 -0.001 0.000 0.784 299 S HN 0.212 nan 8.310 nan 0.000 0.499 300 I N 1.774 122.352 120.570 0.014 0.000 2.142 300 I HA -0.184 3.985 4.170 -0.002 0.000 0.240 300 I C 2.747 178.865 176.117 0.002 0.000 1.078 300 I CA 1.430 62.731 61.300 0.002 0.000 1.343 300 I CB -0.259 37.746 38.000 0.007 0.000 1.046 300 I HN 0.261 nan 8.210 nan 0.000 0.405 301 K N 0.250 120.679 120.400 0.048 0.000 2.063 301 K HA -0.240 4.079 4.320 -0.002 0.000 0.208 301 K C 2.288 178.927 176.600 0.065 0.000 1.048 301 K CA 1.479 57.830 56.287 0.106 0.000 0.928 301 K CB -0.247 32.320 32.500 0.112 0.000 0.713 301 K HN 0.183 nan 8.250 nan 0.000 0.442 302 R N 0.970 121.489 120.500 0.032 0.000 2.096 302 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 302 R C 2.422 178.739 176.300 0.029 0.000 1.127 302 R CA 1.948 58.060 56.100 0.021 0.000 0.968 302 R CB -0.123 30.178 30.300 0.001 0.000 0.861 302 R HN 0.257 nan 8.270 nan 0.000 0.440 303 S N -0.059 115.656 115.700 0.026 0.000 2.402 303 S HA -0.084 4.385 4.470 -0.002 0.000 0.229 303 S C 1.961 176.610 174.600 0.081 0.000 1.021 303 S CA 0.869 59.100 58.200 0.052 0.000 0.974 303 S CB -0.273 62.944 63.200 0.028 0.000 0.800 303 S HN 0.341 nan 8.310 nan 0.000 0.484 304 L N 0.831 122.070 121.223 0.026 0.000 2.131 304 L HA 0.067 4.406 4.340 -0.002 0.000 0.206 304 L C 2.190 179.168 176.870 0.181 0.000 1.087 304 L CA 1.178 56.044 54.840 0.043 0.000 0.767 304 L CB -0.373 41.473 42.059 -0.354 0.000 0.917 304 L HN 0.278 nan 8.230 nan 0.000 0.441 305 D N -0.244 120.236 120.400 0.133 0.000 2.262 305 D HA -0.024 4.615 4.640 -0.002 0.000 0.212 305 D C 0.722 177.086 176.300 0.108 0.000 0.964 305 D CA 0.869 54.972 54.000 0.171 0.000 0.875 305 D CB 0.431 41.317 40.800 0.144 0.000 0.996 305 D HN 0.341 nan 8.370 nan 0.000 0.497 306 E N 0.407 120.641 120.200 0.057 0.000 3.575 306 E HA 0.379 4.728 4.350 -0.002 0.000 0.201 306 E C 0.157 176.729 176.600 -0.047 0.000 0.999 306 E CA -0.386 56.009 56.400 -0.007 0.000 1.315 306 E CB 1.510 31.193 29.700 -0.028 0.000 1.146 306 E HN -0.005 nan 8.360 nan 0.000 0.453 307 G N -0.618 108.190 108.800 0.014 0.000 2.601 307 G HA2 0.295 4.254 3.960 -0.002 0.000 0.317 307 G HA3 0.295 4.254 3.960 -0.002 0.000 0.317 307 G C 0.058 174.959 174.900 0.001 0.000 1.246 307 G CA -0.636 44.482 45.100 0.030 0.000 1.012 307 G HN 0.101 nan 8.290 nan 0.000 0.494 308 F N -1.116 118.891 119.950 0.095 0.000 2.293 308 F HA 0.101 4.628 4.527 -0.001 0.000 0.300 308 F C 1.761 177.461 175.800 -0.168 0.000 1.086 308 F CA 1.040 59.004 58.000 -0.060 0.000 1.375 308 F CB -0.036 38.878 39.000 -0.145 0.000 1.045 308 F HN 0.243 nan 8.300 nan 0.000 0.516 309 F N -0.398 119.708 119.950 0.260 0.000 2.693 309 F HA 0.148 4.673 4.527 -0.002 0.000 0.303 309 F C 1.035 176.980 175.800 0.242 0.000 1.097 309 F CA -0.493 57.644 58.000 0.229 0.000 1.330 309 F CB -0.445 38.675 39.000 0.201 0.000 1.067 309 F HN -0.278 nan 8.300 nan 0.000 0.565 310 S N 0.400 116.281 115.700 0.303 0.000 2.554 310 S HA 0.757 5.226 4.470 -0.002 0.000 0.278 310 S C 0.214 174.877 174.600 0.105 0.000 1.242 310 S CA -0.225 58.140 58.200 0.274 0.000 1.051 310 S CB 2.006 65.344 63.200 0.230 0.000 0.986 310 S HN 0.164 nan 8.310 nan 0.000 0.502 311 A N 1.489 124.301 122.820 -0.013 0.000 3.241 311 A HA 0.510 4.829 4.320 -0.002 0.000 0.198 311 A C -0.085 177.337 177.584 -0.271 0.000 1.003 311 A CA -0.658 51.266 52.037 -0.189 0.000 1.134 311 A CB -0.860 17.968 19.000 -0.288 0.000 1.289 311 A HN 0.933 nan 8.150 nan 0.000 0.623 312 E N 1.392 121.533 120.200 -0.098 0.000 2.210 312 E HA -0.203 4.146 4.350 -0.002 0.000 0.201 312 E C -0.207 176.298 176.600 -0.159 0.000 1.339 312 E CA 0.641 57.012 56.400 -0.047 0.000 0.699 312 E CB -1.434 28.235 29.700 -0.052 0.000 1.126 312 E HN 0.794 nan 8.360 nan 0.000 0.355 313 H N 0.876 119.820 119.070 -0.211 0.000 2.771 313 H HA 0.065 4.621 4.556 -0.001 0.000 0.364 313 H C 0.841 175.881 175.328 -0.479 0.000 1.133 313 H CA 0.408 56.165 56.048 -0.485 0.000 1.423 313 H CB 0.644 29.889 29.762 -0.862 0.000 1.425 313 H HN 0.308 nan 8.280 nan 0.000 0.606 314 Q N 3.365 123.042 119.800 -0.205 0.000 2.681 314 Q HA 0.049 4.388 4.340 -0.002 0.000 0.222 314 Q C 0.547 176.484 176.000 -0.105 0.000 1.258 314 Q CA -0.299 55.446 55.803 -0.097 0.000 1.014 314 Q CB -0.010 28.698 28.738 -0.051 0.000 1.384 314 Q HN 0.551 nan 8.270 nan 0.000 0.570 315 F N 1.450 121.387 119.950 -0.022 0.000 2.202 315 F HA -0.218 4.308 4.527 -0.002 0.000 0.301 315 F C 2.351 178.068 175.800 -0.139 0.000 1.082 315 F CA 1.050 58.954 58.000 -0.159 0.000 1.313 315 F CB 0.137 39.011 39.000 -0.210 0.000 1.024 315 F HN 0.487 nan 8.300 nan 0.000 0.495 316 E N 0.333 120.594 120.200 0.101 0.000 2.511 316 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 316 E C 1.431 178.066 176.600 0.058 0.000 1.066 316 E CA 1.386 57.822 56.400 0.060 0.000 0.871 316 E CB -1.053 28.672 29.700 0.042 0.000 0.863 316 E HN 0.469 nan 8.360 nan 0.000 0.520 317 T N -1.902 112.683 114.554 0.052 0.000 3.107 317 T HA 0.422 4.771 4.350 -0.002 0.000 0.249 317 T C 0.941 175.694 174.700 0.087 0.000 1.096 317 T CA 0.090 62.227 62.100 0.061 0.000 1.012 317 T CB 0.088 68.987 68.868 0.051 0.000 0.977 317 T HN 0.265 nan 8.240 nan 0.000 0.527 318 A N 2.100 124.981 122.820 0.101 0.000 2.520 318 A HA 0.452 4.771 4.320 -0.002 0.000 0.245 318 A C 1.548 179.243 177.584 0.186 0.000 1.072 318 A CA 0.253 52.392 52.037 0.171 0.000 0.761 318 A CB 0.107 19.269 19.000 0.270 0.000 1.004 318 A HN 0.550 nan 8.150 nan 0.000 0.499 319 T N 0.055 114.716 114.554 0.178 0.000 3.040 319 T HA 0.455 4.804 4.350 -0.002 0.000 0.250 319 T C 0.283 175.095 174.700 0.187 0.000 1.058 319 T CA 0.492 62.687 62.100 0.158 0.000 0.988 319 T CB -0.255 68.683 68.868 0.117 0.000 0.993 319 T HN 0.657 nan 8.240 nan 0.000 0.519 320 M N 1.045 120.784 119.600 0.232 0.000 2.471 320 M HA 0.548 5.027 4.480 -0.002 0.000 0.284 320 M C -2.143 174.331 176.300 0.290 0.000 1.203 320 M CA -1.133 54.301 55.300 0.224 0.000 0.915 320 M CB 2.222 34.892 32.600 0.117 0.000 1.734 320 M HN 0.343 nan 8.290 nan 0.000 0.485 321 Y N 1.131 121.476 120.300 0.075 0.000 2.634 321 Y HA 1.047 5.596 4.550 -0.001 0.000 0.340 321 Y C -0.510 175.366 175.900 -0.040 0.000 1.058 321 Y CA -0.388 57.665 58.100 -0.080 0.000 1.081 321 Y CB 1.826 40.172 38.460 -0.191 0.000 1.295 321 Y HN 0.790 nan 8.280 nan 0.000 0.487 322 G N -0.941 107.736 108.800 -0.205 0.000 2.488 322 G HA2 0.639 4.598 3.960 -0.002 0.000 0.301 322 G HA3 0.639 4.598 3.960 -0.002 0.000 0.301 322 G C -0.726 173.931 174.900 -0.406 0.000 1.339 322 G CA -0.277 44.641 45.100 -0.304 0.000 0.803 322 G HN 1.906 nan 8.290 nan 0.000 0.482 323 G N -1.950 106.206 108.800 -1.073 0.000 2.334 323 G HA2 0.641 4.600 3.960 -0.002 0.000 0.315 323 G HA3 0.641 4.600 3.960 -0.002 0.000 0.315 323 G C -1.117 172.661 174.900 -1.870 0.000 1.284 323 G CA 0.250 44.543 45.100 -1.345 0.000 0.985 323 G HN 2.181 nan 8.290 nan 0.000 0.504 324 F N -2.723 116.380 119.950 -1.412 0.000 2.725 324 F HA 0.701 5.227 4.527 -0.001 0.000 0.309 324 F C -0.764 174.710 175.800 -0.543 0.000 1.132 324 F CA -1.201 56.066 58.000 -1.221 0.000 0.957 324 F CB 1.441 40.025 39.000 -0.692 0.000 1.286 324 F HN 0.991 nan 8.300 nan 0.000 0.440 325 V N 3.527 123.394 119.914 -0.079 0.000 2.328 325 V HA 0.602 4.721 4.120 -0.002 0.000 0.278 325 V C -1.065 174.949 176.094 -0.133 0.000 1.021 325 V CA -0.704 61.583 62.300 -0.021 0.000 0.838 325 V CB 1.103 32.928 31.823 0.003 0.000 0.999 325 V HN 0.815 nan 8.190 nan 0.000 0.447 326 L N 9.057 130.162 121.223 -0.196 0.000 2.342 326 L HA 0.486 4.825 4.340 -0.002 0.000 0.285 326 L C 0.479 177.127 176.870 -0.370 0.000 1.095 326 L CA 0.436 54.982 54.840 -0.489 0.000 0.843 326 L CB 0.229 41.711 42.059 -0.961 0.000 1.201 326 L HN 0.832 nan 8.230 nan 0.000 0.445 327 R N 4.855 125.252 120.500 -0.172 0.000 2.668 327 R HA 0.741 5.080 4.340 -0.002 0.000 0.279 327 R C -2.750 173.730 176.300 0.300 0.000 0.976 327 R CA -2.082 53.959 56.100 -0.099 0.000 0.978 327 R CB 0.653 30.789 30.300 -0.274 0.000 1.133 327 R HN 0.289 nan 8.270 nan 0.000 0.484 328 P HA 0.082 nan 4.420 nan 0.000 0.272 328 P C -0.077 177.360 177.300 0.228 0.000 1.230 328 P CA -0.186 63.057 63.100 0.238 0.000 0.788 328 P CB 0.973 32.845 31.700 0.286 0.000 0.949 329 S N 1.155 116.945 115.700 0.151 0.000 2.357 329 S HA -0.129 4.340 4.470 -0.002 0.000 0.221 329 S C 1.553 176.224 174.600 0.117 0.000 1.031 329 S CA 1.220 59.498 58.200 0.130 0.000 0.982 329 S CB -0.988 62.269 63.200 0.096 0.000 0.853 329 S HN 0.628 nan 8.310 nan 0.000 0.458 330 N N 2.923 121.677 118.700 0.090 0.000 2.223 330 N HA -0.047 4.692 4.740 -0.002 0.000 0.185 330 N C 0.792 176.341 175.510 0.065 0.000 1.016 330 N CA 0.771 53.855 53.050 0.057 0.000 0.863 330 N CB -0.419 38.080 38.487 0.019 0.000 0.983 330 N HN 0.350 nan 8.380 nan 0.000 0.429 331 A N 1.613 124.510 122.820 0.130 0.000 2.553 331 A HA -0.030 4.289 4.320 -0.002 0.000 0.258 331 A C 0.667 178.349 177.584 0.163 0.000 1.069 331 A CA -0.089 52.032 52.037 0.139 0.000 0.767 331 A CB 0.124 19.445 19.000 0.536 0.000 0.997 331 A HN 0.188 nan 8.150 nan 0.000 0.512 332 D N 2.065 122.492 120.400 0.045 0.000 2.149 332 D HA -0.122 4.517 4.640 -0.002 0.000 0.201 332 D C 1.351 177.721 176.300 0.117 0.000 0.972 332 D CA 1.124 55.166 54.000 0.070 0.000 0.835 332 D CB -0.094 40.718 40.800 0.020 0.000 0.966 332 D HN 0.684 nan 8.370 nan 0.000 0.476 333 F N 0.652 120.534 119.950 -0.113 0.000 2.202 333 F HA -0.168 4.358 4.527 -0.002 0.000 0.301 333 F C 1.483 177.107 175.800 -0.293 0.000 1.082 333 F CA 1.130 58.995 58.000 -0.226 0.000 1.313 333 F CB -0.431 38.409 39.000 -0.266 0.000 1.024 333 F HN -0.121 nan 8.300 nan 0.000 0.495 334 F N -0.602 119.421 119.950 0.121 0.000 2.695 334 F HA 0.191 4.717 4.527 -0.002 0.000 0.303 334 F C 1.702 177.524 175.800 0.037 0.000 1.091 334 F CA 0.013 58.016 58.000 0.005 0.000 1.300 334 F CB -0.206 38.860 39.000 0.111 0.000 1.071 334 F HN -0.245 nan 8.300 nan 0.000 0.578 335 K N -0.031 120.476 120.400 0.178 0.000 2.404 335 K HA -0.001 4.318 4.320 -0.002 0.000 0.194 335 K C -0.117 176.527 176.600 0.074 0.000 1.023 335 K CA 0.027 56.389 56.287 0.125 0.000 1.094 335 K CB 0.049 32.619 32.500 0.116 0.000 0.841 335 K HN 0.035 nan 8.250 nan 0.000 0.523 336 D N 0.469 120.892 120.400 0.038 0.000 2.249 336 D HA -0.018 4.621 4.640 -0.002 0.000 0.246 336 D C 1.032 177.335 176.300 0.005 0.000 1.114 336 D CA -0.303 53.709 54.000 0.020 0.000 0.854 336 D CB 1.693 42.507 40.800 0.025 0.000 1.132 336 D HN -0.194 nan 8.370 nan 0.000 0.461 337 V N 5.045 124.972 119.914 0.023 0.000 2.317 337 V HA -0.288 3.831 4.120 -0.002 0.000 0.251 337 V C 1.594 177.694 176.094 0.009 0.000 1.065 337 V CA 2.120 64.433 62.300 0.023 0.000 1.049 337 V CB -0.592 31.247 31.823 0.027 0.000 0.651 337 V HN 0.646 nan 8.190 nan 0.000 0.450 338 N N -0.369 118.335 118.700 0.006 0.000 2.149 338 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 338 N C 1.799 177.294 175.510 -0.024 0.000 1.019 338 N CA 2.097 55.150 53.050 0.004 0.000 0.857 338 N CB -0.477 38.026 38.487 0.026 0.000 0.997 338 N HN 0.552 nan 8.380 nan 0.000 0.426 339 T N 1.761 116.263 114.554 -0.087 0.000 2.788 339 T HA -0.110 4.240 4.350 -0.002 0.000 0.268 339 T C 1.658 176.306 174.700 -0.086 0.000 1.044 339 T CA 1.111 63.091 62.100 -0.200 0.000 1.139 339 T CB -0.117 68.425 68.868 -0.544 0.000 0.867 339 T HN 0.407 nan 8.240 nan 0.000 0.454 340 E N 1.384 121.568 120.200 -0.027 0.000 2.058 340 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 340 E C 2.219 178.808 176.600 -0.019 0.000 0.997 340 E CA 1.128 57.533 56.400 0.008 0.000 0.801 340 E CB -0.191 29.533 29.700 0.040 0.000 0.746 340 E HN 0.450 nan 8.360 nan 0.000 0.450 341 N N 0.900 119.592 118.700 -0.014 0.000 2.244 341 N HA -0.149 4.590 4.740 -0.002 0.000 0.183 341 N C 1.788 177.284 175.510 -0.023 0.000 1.016 341 N CA 0.828 53.869 53.050 -0.014 0.000 0.866 341 N CB -0.219 38.267 38.487 -0.003 0.000 0.980 341 N HN 0.020 nan 8.380 nan 0.000 0.430 342 R N 1.603 122.092 120.500 -0.018 0.000 2.070 342 R HA 0.087 4.426 4.340 -0.002 0.000 0.233 342 R C 2.144 178.424 176.300 -0.033 0.000 1.137 342 R CA 0.950 57.046 56.100 -0.007 0.000 0.945 342 R CB -0.883 29.429 30.300 0.020 0.000 0.845 342 R HN 0.178 nan 8.270 nan 0.000 0.430 343 I N 0.232 120.763 120.570 -0.065 0.000 2.118 343 I HA -0.309 3.860 4.170 -0.002 0.000 0.241 343 I C 2.685 178.692 176.117 -0.184 0.000 1.070 343 I CA 1.869 63.082 61.300 -0.145 0.000 1.327 343 I CB -0.348 37.524 38.000 -0.213 0.000 1.034 343 I HN 0.215 nan 8.210 nan 0.000 0.405 344 R N 0.655 121.062 120.500 -0.157 0.000 2.152 344 R HA -0.163 4.177 4.340 -0.002 0.000 0.232 344 R C 1.875 178.120 176.300 -0.092 0.000 1.117 344 R CA 1.436 57.451 56.100 -0.142 0.000 0.981 344 R CB -0.077 30.170 30.300 -0.089 0.000 0.870 344 R HN 0.421 nan 8.270 nan 0.000 0.451 345 N N -0.891 117.773 118.700 -0.059 0.000 2.336 345 N HA -0.049 4.690 4.740 -0.002 0.000 0.177 345 N C 1.479 176.972 175.510 -0.028 0.000 1.018 345 N CA 1.439 54.466 53.050 -0.039 0.000 0.878 345 N CB -0.384 38.087 38.487 -0.027 0.000 0.997 345 N HN 0.104 nan 8.380 nan 0.000 0.433 346 T N 2.224 116.770 114.554 -0.014 0.000 2.674 346 T HA -0.008 4.341 4.350 -0.002 0.000 0.265 346 T C 2.094 176.859 174.700 0.108 0.000 1.039 346 T CA 0.809 62.927 62.100 0.031 0.000 1.150 346 T CB -0.337 68.554 68.868 0.039 0.000 0.864 346 T HN 0.115 nan 8.240 nan 0.000 0.427 347 L N 0.765 122.027 121.223 0.064 0.000 2.083 347 L HA 0.005 4.344 4.340 -0.002 0.000 0.209 347 L C 3.048 180.018 176.870 0.167 0.000 1.083 347 L CA 1.222 56.159 54.840 0.162 0.000 0.752 347 L CB -1.114 40.921 42.059 -0.040 0.000 0.899 347 L HN 0.375 nan 8.230 nan 0.000 0.433 348 G N -0.213 108.599 108.800 0.020 0.000 2.485 348 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.221 348 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.221 348 G C 1.392 176.262 174.900 -0.049 0.000 1.115 348 G CA 0.577 45.666 45.100 -0.019 0.000 0.751 348 G HN 0.446 nan 8.290 nan 0.000 0.567 349 E N -0.919 119.221 120.200 -0.100 0.000 2.268 349 E HA -0.057 4.292 4.350 -0.002 0.000 0.195 349 E C 1.801 178.142 176.600 -0.432 0.000 0.995 349 E CA 0.598 56.832 56.400 -0.277 0.000 0.836 349 E CB -0.062 29.401 29.700 -0.394 0.000 0.763 349 E HN 0.700 nan 8.360 nan 0.000 0.491 350 Y N 0.228 120.384 120.300 -0.240 0.000 2.266 350 Y HA 0.137 4.686 4.550 -0.001 0.000 0.294 350 Y C 0.908 176.654 175.900 -0.256 0.000 1.127 350 Y CA 0.347 58.206 58.100 -0.402 0.000 1.140 350 Y CB 0.525 38.502 38.460 -0.805 0.000 1.071 350 Y HN -0.227 nan 8.280 nan 0.000 0.525 351 K N -0.131 120.253 120.400 -0.026 0.000 2.525 351 K HA 0.340 4.659 4.320 -0.002 0.000 0.254 351 K C -1.325 175.296 176.600 0.035 0.000 0.934 351 K CA -0.546 55.751 56.287 0.017 0.000 0.802 351 K CB 1.230 33.764 32.500 0.056 0.000 1.295 351 K HN -0.099 nan 8.250 nan 0.000 0.433 352 R N 4.723 125.230 120.500 0.012 0.000 2.446 352 R HA 0.092 4.431 4.340 -0.002 0.000 0.325 352 R C 0.797 177.084 176.300 -0.022 0.000 0.997 352 R CA 0.122 56.217 56.100 -0.009 0.000 1.010 352 R CB 0.099 30.400 30.300 0.001 0.000 0.946 352 R HN 0.631 nan 8.270 nan 0.000 0.422 353 L N 2.683 123.839 121.223 -0.112 0.000 2.083 353 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 353 L C 1.784 178.636 176.870 -0.029 0.000 1.083 353 L CA 1.397 56.078 54.840 -0.265 0.000 0.752 353 L CB -0.468 41.305 42.059 -0.478 0.000 0.899 353 L HN 0.731 nan 8.230 nan 0.000 0.433 354 D N -0.433 119.975 120.400 0.013 0.000 2.363 354 D HA -0.164 4.476 4.640 -0.002 0.000 0.226 354 D C 1.349 177.694 176.300 0.076 0.000 1.020 354 D CA 0.521 54.561 54.000 0.065 0.000 0.892 354 D CB -0.004 40.823 40.800 0.045 0.000 0.900 354 D HN 0.483 nan 8.370 nan 0.000 0.531 355 E N 0.297 120.539 120.200 0.070 0.000 2.385 355 E HA 0.123 4.472 4.350 -0.002 0.000 0.194 355 E C 0.989 177.656 176.600 0.112 0.000 1.013 355 E CA 0.189 56.635 56.400 0.078 0.000 0.866 355 E CB 0.514 30.252 29.700 0.063 0.000 0.832 355 E HN 0.568 nan 8.360 nan 0.000 0.500 356 I N -3.469 117.197 120.570 0.161 0.000 3.042 356 I HA 0.617 4.786 4.170 -0.002 0.000 0.310 356 I C -0.461 175.823 176.117 0.279 0.000 1.117 356 I CA -1.532 59.897 61.300 0.214 0.000 1.003 356 I CB 1.649 39.806 38.000 0.262 0.000 1.228 356 I HN -0.327 nan 8.210 nan 0.000 0.443 357 A N 2.030 124.977 122.820 0.211 0.000 2.425 357 A HA 0.835 5.154 4.320 -0.002 0.000 0.249 357 A C 0.377 177.992 177.584 0.052 0.000 1.084 357 A CA 0.611 52.730 52.037 0.138 0.000 0.781 357 A CB -0.252 18.792 19.000 0.074 0.000 1.019 357 A HN 1.536 nan 8.150 nan 0.000 0.490 358 G N 0.301 109.017 108.800 -0.140 0.000 2.327 358 G HA2 0.478 4.437 3.960 -0.002 0.000 0.291 358 G HA3 0.478 4.437 3.960 -0.002 0.000 0.291 358 G C -1.227 173.393 174.900 -0.467 0.000 1.290 358 G CA -0.228 44.478 45.100 -0.657 0.000 0.857 358 G HN 0.909 nan 8.290 nan 0.000 0.520 359 K N -1.023 119.074 120.400 -0.505 0.000 2.572 359 K HA 0.584 4.903 4.320 -0.002 0.000 0.263 359 K C -2.270 174.440 176.600 0.183 0.000 0.932 359 K CA -0.768 55.529 56.287 0.017 0.000 0.838 359 K CB 2.124 34.700 32.500 0.127 0.000 1.366 359 K HN 0.465 nan 8.250 nan 0.000 0.425 360 F N 0.929 120.956 119.950 0.128 0.000 2.532 360 F HA 0.693 5.219 4.527 -0.001 0.000 0.321 360 F C 0.044 175.920 175.800 0.127 0.000 1.089 360 F CA -0.094 57.956 58.000 0.085 0.000 0.926 360 F CB 2.246 41.316 39.000 0.115 0.000 1.168 360 F HN 0.554 nan 8.300 nan 0.000 0.459 361 G N 1.652 110.315 108.800 -0.229 0.000 2.537 361 G HA2 0.481 4.440 3.960 -0.002 0.000 0.308 361 G HA3 0.481 4.440 3.960 -0.002 0.000 0.308 361 G C -1.832 173.040 174.900 -0.046 0.000 1.237 361 G CA -0.808 44.278 45.100 -0.024 0.000 0.968 361 G HN 0.622 nan 8.290 nan 0.000 0.481 362 D N -0.124 120.282 120.400 0.011 0.000 2.886 362 D HA 0.355 4.994 4.640 -0.002 0.000 0.355 362 D C -2.683 173.595 176.300 -0.036 0.000 1.274 362 D CA -1.464 52.538 54.000 0.002 0.000 0.836 362 D CB 1.472 42.315 40.800 0.073 0.000 1.109 362 D HN 0.142 nan 8.370 nan 0.000 0.488 363 P HA 0.196 nan 4.420 nan 0.000 0.270 363 P C -0.117 177.141 177.300 -0.070 0.000 1.223 363 P CA -0.317 62.720 63.100 -0.106 0.000 0.785 363 P CB 0.971 32.533 31.700 -0.230 0.000 0.923 364 I N 1.907 122.504 120.570 0.046 0.000 2.362 364 I HA 0.465 4.634 4.170 -0.002 0.000 0.289 364 I C -0.308 175.977 176.117 0.279 0.000 0.994 364 I CA -0.544 60.842 61.300 0.143 0.000 1.158 364 I CB 0.771 38.853 38.000 0.138 0.000 1.315 364 I HN 0.405 nan 8.210 nan 0.000 0.451 365 W N 5.891 127.159 121.300 -0.054 0.000 2.864 365 W HA 0.430 5.089 4.660 -0.002 0.000 0.343 365 W C -0.145 176.388 176.519 0.023 0.000 1.109 365 W CA -1.937 55.384 57.345 -0.041 0.000 1.192 365 W CB 0.259 29.526 29.460 -0.322 0.000 1.426 365 W HN 0.594 nan 8.180 nan 0.000 0.529 366 D N 0.175 120.627 120.400 0.086 0.000 2.324 366 D HA -0.046 4.593 4.640 -0.002 0.000 0.235 366 D C 0.117 176.284 176.300 -0.221 0.000 1.095 366 D CA 0.106 54.090 54.000 -0.027 0.000 0.871 366 D CB -0.423 40.406 40.800 0.049 0.000 0.906 366 D HN 0.192 nan 8.370 nan 0.000 0.522 367 N N 0.888 119.157 118.700 -0.718 0.000 2.379 367 N HA 0.031 4.770 4.740 -0.002 0.000 0.260 367 N C 0.812 175.937 175.510 -0.642 0.000 1.254 367 N CA -0.212 52.182 53.050 -1.093 0.000 0.958 367 N CB 1.090 38.111 38.487 -2.444 0.000 1.208 367 N HN -0.054 nan 8.380 nan 0.000 0.532 368 E N -0.630 119.280 120.200 -0.483 0.000 2.051 368 E HA -0.072 4.277 4.350 -0.002 0.000 0.189 368 E C -0.003 176.663 176.600 0.111 0.000 0.979 368 E CA 1.285 57.634 56.400 -0.085 0.000 0.803 368 E CB -0.132 29.591 29.700 0.038 0.000 0.761 368 E HN 0.658 nan 8.360 nan 0.000 0.451 369 Y N -0.722 119.566 120.300 -0.019 0.000 2.612 369 Y HA 0.755 5.304 4.550 -0.002 0.000 0.334 369 Y C -0.441 175.581 175.900 0.204 0.000 1.227 369 Y CA -1.791 56.357 58.100 0.080 0.000 1.356 369 Y CB 0.620 39.094 38.460 0.023 0.000 1.534 369 Y HN -0.171 nan 8.280 nan 0.000 0.576 370 A N 0.514 123.535 122.820 0.336 0.000 2.393 370 A HA 0.698 5.017 4.320 -0.002 0.000 0.306 370 A C -1.808 175.894 177.584 0.196 0.000 1.050 370 A CA -0.774 51.377 52.037 0.190 0.000 0.724 370 A CB 1.216 20.070 19.000 -0.244 0.000 1.248 370 A HN 0.635 nan 8.150 nan 0.000 0.424 371 V N 1.220 121.161 119.914 0.046 0.000 2.417 371 V HA 0.407 4.526 4.120 -0.002 0.000 0.291 371 V C -0.138 175.829 176.094 -0.211 0.000 1.024 371 V CA -0.673 61.571 62.300 -0.094 0.000 0.861 371 V CB 1.166 32.880 31.823 -0.182 0.000 0.985 371 V HN 1.005 nan 8.190 nan 0.000 0.436 372 C N 7.010 126.177 119.300 -0.222 0.000 2.251 372 C HA 0.655 5.114 4.460 -0.002 0.000 0.323 372 C C -0.414 174.405 174.990 -0.285 0.000 1.241 372 C CA -0.654 58.284 59.018 -0.133 0.000 1.601 372 C CB -1.006 26.736 27.740 0.003 0.000 2.251 372 C HN 0.776 nan 8.230 nan 0.000 0.488 373 Y N 3.954 124.090 120.300 -0.273 0.000 2.320 373 Y HA 0.503 5.052 4.550 -0.002 0.000 0.334 373 Y C 0.981 176.625 175.900 -0.427 0.000 1.055 373 Y CA -0.112 57.723 58.100 -0.442 0.000 1.143 373 Y CB 1.590 39.561 38.460 -0.815 0.000 1.193 373 Y HN 0.579 nan 8.280 nan 0.000 0.477 374 T N 5.087 119.551 114.554 -0.150 0.000 2.881 374 T HA 0.665 5.014 4.350 -0.002 0.000 0.290 374 T C -0.727 173.848 174.700 -0.208 0.000 1.000 374 T CA -0.629 61.389 62.100 -0.136 0.000 0.978 374 T CB 0.972 69.786 68.868 -0.090 0.000 0.997 374 T HN 0.385 nan 8.240 nan 0.000 0.443 375 I N 2.828 123.215 120.570 -0.306 0.000 2.499 375 I HA 0.491 4.660 4.170 -0.002 0.000 0.288 375 I C -1.262 174.661 176.117 -0.324 0.000 1.048 375 I CA -0.771 60.384 61.300 -0.242 0.000 1.062 375 I CB 1.695 39.568 38.000 -0.211 0.000 1.238 375 I HN 0.533 nan 8.210 nan 0.000 0.426 376 F N 4.510 124.481 119.950 0.036 0.000 2.458 376 F HA 0.791 5.317 4.527 -0.001 0.000 0.336 376 F C 0.446 176.258 175.800 0.019 0.000 1.114 376 F CA -0.491 57.558 58.000 0.081 0.000 0.987 376 F CB 1.954 41.031 39.000 0.128 0.000 1.130 376 F HN 0.453 nan 8.300 nan 0.000 0.458 377 A N 1.430 124.390 122.820 0.233 0.000 2.386 377 A HA 0.708 5.027 4.320 -0.002 0.000 0.308 377 A C 0.561 178.233 177.584 0.146 0.000 1.128 377 A CA -0.347 51.772 52.037 0.137 0.000 0.789 377 A CB 1.059 20.113 19.000 0.091 0.000 1.325 377 A HN 1.464 nan 8.150 nan 0.000 0.437 378 G N -0.468 108.398 108.800 0.109 0.000 2.198 378 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.260 378 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.260 378 G C 0.200 175.180 174.900 0.132 0.000 1.025 378 G CA 0.845 46.009 45.100 0.106 0.000 0.769 378 G HN 0.717 nan 8.290 nan 0.000 0.507 379 M N 0.298 119.992 119.600 0.157 0.000 2.227 379 M HA 0.396 4.875 4.480 -0.002 0.000 0.316 379 M C 1.258 177.705 176.300 0.245 0.000 1.144 379 M CA 0.002 55.394 55.300 0.152 0.000 1.121 379 M CB 0.592 33.243 32.600 0.085 0.000 1.440 379 M HN 0.123 nan 8.290 nan 0.000 0.473 380 T N 1.246 115.896 114.554 0.159 0.000 2.788 380 T HA 0.213 4.562 4.350 -0.002 0.000 0.287 380 T C 0.019 174.733 174.700 0.024 0.000 1.007 380 T CA -0.688 61.506 62.100 0.157 0.000 1.005 380 T CB 0.429 69.331 68.868 0.057 0.000 1.012 380 T HN 0.609 nan 8.240 nan 0.000 0.530 381 M N 3.091 122.635 119.600 -0.093 0.000 2.273 381 M HA -0.025 4.454 4.480 -0.002 0.000 0.424 381 M C -2.306 173.702 176.300 -0.487 0.000 1.461 381 M CA -0.731 54.248 55.300 -0.535 0.000 0.819 381 M CB -0.155 32.239 32.600 -0.344 0.000 2.023 381 M HN 0.205 nan 8.290 nan 0.000 0.510 382 P HA 0.047 nan 4.420 nan 0.000 0.269 382 P C -0.485 176.657 177.300 -0.263 0.000 1.215 382 P CA 0.119 62.932 63.100 -0.478 0.000 0.780 382 P CB 0.469 31.767 31.700 -0.671 0.000 0.898 383 K N 1.329 121.618 120.400 -0.186 0.000 2.439 383 K HA -0.096 4.223 4.320 -0.002 0.000 0.197 383 K C 1.851 178.418 176.600 -0.055 0.000 1.041 383 K CA 0.618 56.858 56.287 -0.079 0.000 0.970 383 K CB -0.141 32.327 32.500 -0.054 0.000 0.773 383 K HN 0.222 nan 8.250 nan 0.000 0.479 384 R N 0.463 120.899 120.500 -0.106 0.000 2.159 384 R HA -0.201 4.138 4.340 -0.002 0.000 0.237 384 R C 1.797 178.076 176.300 -0.036 0.000 1.131 384 R CA 1.248 57.298 56.100 -0.083 0.000 0.982 384 R CB -0.599 29.631 30.300 -0.117 0.000 0.868 384 R HN 0.286 nan 8.270 nan 0.000 0.453 385 Y N 0.347 120.563 120.300 -0.140 0.000 2.097 385 Y HA -0.232 4.317 4.550 -0.002 0.000 0.282 385 Y C 1.750 177.608 175.900 -0.070 0.000 1.152 385 Y CA 2.277 60.316 58.100 -0.101 0.000 1.136 385 Y CB -0.223 38.169 38.460 -0.113 0.000 0.975 385 Y HN 0.060 nan 8.280 nan 0.000 0.498 386 I N -0.369 120.238 120.570 0.060 0.000 2.142 386 I HA -0.345 3.824 4.170 -0.002 0.000 0.240 386 I C 2.696 178.766 176.117 -0.079 0.000 1.078 386 I CA 1.843 63.137 61.300 -0.010 0.000 1.343 386 I CB -0.702 37.321 38.000 0.037 0.000 1.046 386 I HN 0.358 nan 8.210 nan 0.000 0.405 387 S N 0.713 116.375 115.700 -0.064 0.000 2.447 387 S HA -0.130 4.339 4.470 -0.002 0.000 0.233 387 S C 1.946 176.491 174.600 -0.091 0.000 1.006 387 S CA 0.652 58.811 58.200 -0.068 0.000 0.957 387 S CB -0.472 62.695 63.200 -0.055 0.000 0.773 387 S HN 0.317 nan 8.310 nan 0.000 0.507 388 L N 2.001 123.152 121.223 -0.121 0.000 2.044 388 L HA 0.310 4.649 4.340 -0.002 0.000 0.205 388 L C 2.785 179.553 176.870 -0.169 0.000 1.075 388 L CA 1.631 56.388 54.840 -0.138 0.000 0.747 388 L CB -1.401 40.568 42.059 -0.150 0.000 0.903 388 L HN 0.343 nan 8.230 nan 0.000 0.435 389 A N -0.409 122.261 122.820 -0.249 0.000 1.908 389 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 389 A C 2.551 180.056 177.584 -0.132 0.000 1.181 389 A CA 2.011 53.909 52.037 -0.231 0.000 0.627 389 A CB -0.701 18.114 19.000 -0.309 0.000 0.818 389 A HN 0.483 nan 8.150 nan 0.000 0.445 390 R N -0.376 120.060 120.500 -0.106 0.000 2.096 390 R HA -0.166 4.174 4.340 -0.002 0.000 0.235 390 R C 2.151 178.413 176.300 -0.063 0.000 1.127 390 R CA 1.692 57.750 56.100 -0.070 0.000 0.968 390 R CB -0.269 29.997 30.300 -0.056 0.000 0.861 390 R HN 0.730 nan 8.270 nan 0.000 0.440 391 E N -0.978 119.179 120.200 -0.070 0.000 2.077 391 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 391 E C 1.715 178.282 176.600 -0.055 0.000 0.989 391 E CA 1.416 57.780 56.400 -0.060 0.000 0.800 391 E CB -0.194 29.467 29.700 -0.065 0.000 0.746 391 E HN 0.544 nan 8.360 nan 0.000 0.452 392 G N 0.606 109.368 108.800 -0.064 0.000 2.408 392 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.215 392 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.215 392 G C 1.519 176.391 174.900 -0.046 0.000 1.156 392 G CA 0.594 45.661 45.100 -0.055 0.000 0.793 392 G HN 0.135 nan 8.290 nan 0.000 0.535 393 K N 0.434 120.805 120.400 -0.049 0.000 2.009 393 K HA -0.126 4.193 4.320 -0.002 0.000 0.210 393 K C 2.420 179.002 176.600 -0.031 0.000 1.049 393 K CA 1.523 57.787 56.287 -0.038 0.000 0.929 393 K CB -0.047 32.430 32.500 -0.038 0.000 0.714 393 K HN 0.147 nan 8.250 nan 0.000 0.440 394 E N 0.588 120.768 120.200 -0.033 0.000 2.273 394 E HA -0.215 4.134 4.350 -0.002 0.000 0.198 394 E C 1.961 178.546 176.600 -0.025 0.000 1.002 394 E CA 0.990 57.373 56.400 -0.028 0.000 0.828 394 E CB -0.096 29.586 29.700 -0.030 0.000 0.747 394 E HN 0.442 nan 8.360 nan 0.000 0.491 395 L N -0.160 121.047 121.223 -0.027 0.000 2.168 395 L HA 0.081 4.420 4.340 -0.002 0.000 0.203 395 L C 2.516 179.374 176.870 -0.019 0.000 1.078 395 L CA 0.734 55.560 54.840 -0.023 0.000 0.780 395 L CB -0.481 41.563 42.059 -0.024 0.000 0.939 395 L HN 0.025 nan 8.230 nan 0.000 0.451 396 A N -0.027 122.781 122.820 -0.020 0.000 1.972 396 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 396 A C 2.176 179.752 177.584 -0.014 0.000 1.169 396 A CA 1.599 53.627 52.037 -0.016 0.000 0.635 396 A CB -0.386 18.604 19.000 -0.017 0.000 0.810 396 A HN 0.429 nan 8.150 nan 0.000 0.446 397 E N -0.193 119.998 120.200 -0.016 0.000 2.017 397 E HA -0.233 4.117 4.350 -0.002 0.000 0.193 397 E C 2.099 178.691 176.600 -0.012 0.000 0.997 397 E CA 1.531 57.923 56.400 -0.014 0.000 0.804 397 E CB -0.144 29.547 29.700 -0.016 0.000 0.757 397 E HN 0.595 nan 8.360 nan 0.000 0.448 398 K N 0.276 120.667 120.400 -0.014 0.000 2.103 398 K HA -0.254 4.066 4.320 -0.002 0.000 0.207 398 K C 2.322 178.916 176.600 -0.011 0.000 1.048 398 K CA 2.009 58.288 56.287 -0.013 0.000 0.930 398 K CB -0.063 32.428 32.500 -0.015 0.000 0.716 398 K HN 0.257 nan 8.250 nan 0.000 0.444 399 Q N -0.391 119.403 119.800 -0.010 0.000 2.212 399 Q HA -0.141 4.198 4.340 -0.002 0.000 0.199 399 Q C 1.831 177.827 176.000 -0.007 0.000 0.950 399 Q CA 1.181 56.979 55.803 -0.008 0.000 0.863 399 Q CB -0.102 28.632 28.738 -0.008 0.000 0.944 399 Q HN 0.165 nan 8.270 nan 0.000 0.465 400 E N 1.565 121.761 120.200 -0.007 0.000 2.051 400 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 400 E C 2.168 178.764 176.600 -0.006 0.000 0.991 400 E CA 1.664 58.060 56.400 -0.006 0.000 0.799 400 E CB -0.223 29.474 29.700 -0.006 0.000 0.748 400 E HN 0.449 nan 8.360 nan 0.000 0.449 401 Q N -0.038 119.758 119.800 -0.007 0.000 2.170 401 Q HA -0.138 4.201 4.340 -0.002 0.000 0.203 401 Q C 2.282 178.278 176.000 -0.006 0.000 0.976 401 Q CA 1.224 57.023 55.803 -0.007 0.000 0.858 401 Q CB -0.156 28.577 28.738 -0.008 0.000 0.907 401 Q HN 0.412 nan 8.270 nan 0.000 0.433 402 L N 0.073 121.292 121.223 -0.007 0.000 2.093 402 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 402 L C 2.719 179.586 176.870 -0.005 0.000 1.085 402 L CA 1.270 56.107 54.840 -0.006 0.000 0.755 402 L CB -0.152 41.903 42.059 -0.006 0.000 0.904 402 L HN 0.114 nan 8.230 nan 0.000 0.435 403 R N -0.812 119.686 120.500 -0.004 0.000 2.075 403 R HA -0.002 4.337 4.340 -0.002 0.000 0.226 403 R C 2.354 178.652 176.300 -0.003 0.000 1.114 403 R CA 0.942 57.040 56.100 -0.003 0.000 0.972 403 R CB -0.528 29.770 30.300 -0.003 0.000 0.869 403 R HN 0.317 nan 8.270 nan 0.000 0.437 404 A N 2.067 124.885 122.820 -0.003 0.000 1.852 404 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 404 A C 1.965 179.548 177.584 -0.003 0.000 1.215 404 A CA 1.706 53.741 52.037 -0.003 0.000 0.641 404 A CB -0.603 18.395 19.000 -0.004 0.000 0.838 404 A HN 0.182 nan 8.150 nan 0.000 0.450 405 E N -0.473 119.725 120.200 -0.004 0.000 2.082 405 E HA -0.295 4.054 4.350 -0.002 0.000 0.215 405 E C 2.372 178.970 176.600 -0.003 0.000 1.048 405 E CA 1.771 58.169 56.400 -0.004 0.000 0.869 405 E CB -1.027 28.670 29.700 -0.004 0.000 0.773 405 E HN 0.593 nan 8.360 nan 0.000 0.466 406 A N 0.824 123.642 122.820 -0.003 0.000 1.908 406 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 406 A C 2.150 179.732 177.584 -0.002 0.000 1.181 406 A CA 2.109 54.144 52.037 -0.003 0.000 0.627 406 A CB -0.535 18.463 19.000 -0.003 0.000 0.818 406 A HN 0.339 nan 8.150 nan 0.000 0.445 407 Q N -1.514 118.284 119.800 -0.002 0.000 2.163 407 Q HA -0.019 4.320 4.340 -0.002 0.000 0.198 407 Q C 2.381 178.380 176.000 -0.002 0.000 0.954 407 Q CA 0.693 56.495 55.803 -0.002 0.000 0.851 407 Q CB -0.115 28.622 28.738 -0.001 0.000 0.928 407 Q HN 0.621 nan 8.270 nan 0.000 0.459 408 R N 1.537 122.036 120.500 -0.002 0.000 2.073 408 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 408 R C 1.857 178.156 176.300 -0.002 0.000 1.134 408 R CA 1.357 57.456 56.100 -0.002 0.000 0.952 408 R CB 0.002 30.300 30.300 -0.002 0.000 0.850 408 R HN -0.019 nan 8.270 nan 0.000 0.433 409 K N 0.152 120.551 120.400 -0.002 0.000 2.555 409 K HA -0.125 4.194 4.320 -0.002 0.000 0.193 409 K C 1.843 178.442 176.600 -0.002 0.000 1.032 409 K CA 0.733 57.019 56.287 -0.002 0.000 1.004 409 K CB 0.208 32.706 32.500 -0.003 0.000 0.804 409 K HN 0.248 nan 8.250 nan 0.000 0.496 410 Q N -0.072 119.727 119.800 -0.002 0.000 2.388 410 Q HA -0.058 4.281 4.340 -0.002 0.000 0.204 410 Q C 0.564 176.564 176.000 -0.001 0.000 0.946 410 Q CA 0.873 56.675 55.803 -0.001 0.000 0.880 410 Q CB 0.339 29.077 28.738 -0.001 0.000 0.997 410 Q HN 0.244 nan 8.270 nan 0.000 0.552 411 D N 1.398 121.797 120.400 -0.001 0.000 2.389 411 D HA -0.191 4.448 4.640 -0.002 0.000 0.221 411 D C 1.424 177.723 176.300 -0.001 0.000 0.974 411 D CA 1.254 55.253 54.000 -0.001 0.000 0.923 411 D CB 0.043 40.843 40.800 -0.001 0.000 0.892 411 D HN 0.559 nan 8.370 nan 0.000 0.518 412 E N 0.275 120.474 120.200 -0.001 0.000 2.086 412 E HA -0.054 4.295 4.350 -0.002 0.000 0.190 412 E C 0.847 177.446 176.600 -0.001 0.000 0.975 412 E CA 0.295 56.694 56.400 -0.001 0.000 0.813 412 E CB 0.039 29.738 29.700 -0.001 0.000 0.768 412 E HN 0.176 nan 8.360 nan 0.000 0.457 413 E N 0.841 121.040 120.200 -0.001 0.000 2.319 413 E HA 0.191 4.540 4.350 -0.002 0.000 0.268 413 E C -0.638 175.962 176.600 -0.001 0.000 1.050 413 E CA -0.413 55.986 56.400 -0.001 0.000 0.878 413 E CB 0.936 30.636 29.700 -0.001 0.000 1.066 413 E HN 0.063 nan 8.360 nan 0.000 0.406 414 K N 0.000 120.400 120.400 -0.001 0.000 2.780 414 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 414 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 414 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543