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 2dv0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRILLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVCALL DATA SEQUENCE SCTSHKDYPF HEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.046 0.000 1.055 2 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 2 S CB 0.000 62.947 63.200 -0.423 0.000 0.593 3 R N 0.420 120.894 120.500 -0.043 0.000 2.867 3 R HA 0.743 5.100 4.340 0.028 0.000 0.268 3 R C -1.564 174.703 176.300 -0.055 0.000 1.014 3 R CA -0.801 55.266 56.100 -0.055 0.000 0.946 3 R CB 1.939 32.205 30.300 -0.057 0.000 1.208 3 R HN 0.355 nan 8.270 nan 0.000 0.477 4 I N 1.738 122.259 120.570 -0.082 0.000 2.545 4 I HA 0.273 4.460 4.170 0.028 0.000 0.292 4 I C -0.906 175.171 176.117 -0.067 0.000 1.040 4 I CA -1.117 60.142 61.300 -0.068 0.000 1.068 4 I CB 1.794 39.752 38.000 -0.070 0.000 1.251 4 I HN 0.358 nan 8.210 nan 0.000 0.424 5 L N 7.921 129.119 121.223 -0.041 0.000 2.331 5 L HA 0.405 4.762 4.340 0.028 0.000 0.278 5 L C -0.803 176.055 176.870 -0.019 0.000 1.106 5 L CA 0.029 54.855 54.840 -0.023 0.000 0.824 5 L CB 0.937 42.987 42.059 -0.015 0.000 1.142 5 L HN 0.634 nan 8.230 nan 0.000 0.443 6 L N 4.390 125.613 121.223 -0.000 0.000 2.448 6 L HA 0.296 4.653 4.340 0.028 0.000 0.258 6 L C 1.611 178.493 176.870 0.020 0.000 1.104 6 L CA -0.446 54.402 54.840 0.013 0.000 0.800 6 L CB 0.675 42.761 42.059 0.043 0.000 1.241 6 L HN 0.654 nan 8.230 nan 0.000 0.472 7 N N 0.020 118.735 118.700 0.026 0.000 2.515 7 N HA -0.128 4.629 4.740 0.028 0.000 0.191 7 N C 0.437 175.975 175.510 0.047 0.000 1.182 7 N CA 0.294 53.363 53.050 0.031 0.000 0.879 7 N CB -0.215 38.290 38.487 0.030 0.000 0.984 7 N HN 0.666 nan 8.380 nan 0.000 0.453 8 N N 0.050 118.777 118.700 0.045 0.000 2.236 8 N HA 0.080 4.837 4.740 0.028 0.000 0.196 8 N C 1.169 176.693 175.510 0.023 0.000 1.114 8 N CA 0.614 53.686 53.050 0.036 0.000 0.859 8 N CB 0.195 38.690 38.487 0.014 0.000 0.982 8 N HN 0.319 nan 8.380 nan 0.000 0.493 9 G N -0.633 108.183 108.800 0.027 0.000 2.179 9 G HA2 -0.205 3.772 3.960 0.028 0.000 0.260 9 G HA3 -0.205 3.772 3.960 0.028 0.000 0.260 9 G C 0.236 175.152 174.900 0.027 0.000 0.977 9 G CA 0.285 45.397 45.100 0.020 0.000 0.641 9 G HN 0.830 nan 8.290 nan 0.000 0.533 10 A N -0.156 122.693 122.820 0.048 0.000 2.302 10 A HA 0.744 5.081 4.320 0.028 0.000 0.285 10 A C 0.359 177.995 177.584 0.087 0.000 1.105 10 A CA -0.071 52.019 52.037 0.087 0.000 0.816 10 A CB 0.629 19.709 19.000 0.133 0.000 1.067 10 A HN 0.352 nan 8.150 nan 0.000 0.489 11 K N 0.810 121.263 120.400 0.088 0.000 2.183 11 K HA 0.493 4.829 4.320 0.028 0.000 0.274 11 K C -0.769 175.796 176.600 -0.059 0.000 1.009 11 K CA 0.006 56.302 56.287 0.015 0.000 0.888 11 K CB 1.649 34.155 32.500 0.011 0.000 1.078 11 K HN 0.754 nan 8.250 nan 0.000 0.459 12 M N 4.706 124.127 119.600 -0.298 0.000 2.190 12 M HA 0.363 4.860 4.480 0.028 0.000 0.312 12 M C -2.594 173.436 176.300 -0.451 0.000 0.990 12 M CA -2.155 52.636 55.300 -0.849 0.000 0.927 12 M CB 1.792 33.790 32.600 -1.004 0.000 1.571 12 M HN 0.229 nan 8.290 nan 0.000 0.427 13 P HA 0.073 nan 4.420 nan 0.000 0.268 13 P C 0.472 177.804 177.300 0.053 0.000 1.205 13 P CA -0.028 63.052 63.100 -0.034 0.000 0.771 13 P CB 0.251 32.022 31.700 0.118 0.000 0.858 14 I N -0.091 120.519 120.570 0.067 0.000 3.251 14 I HA 0.094 4.281 4.170 0.028 0.000 0.277 14 I C 0.261 176.440 176.117 0.104 0.000 1.268 14 I CA 0.819 62.162 61.300 0.072 0.000 1.449 14 I CB -0.118 37.907 38.000 0.042 0.000 1.083 14 I HN 0.094 nan 8.210 nan 0.000 0.464 15 L N 2.250 123.561 121.223 0.145 0.000 2.307 15 L HA 0.841 5.198 4.340 0.028 0.000 0.284 15 L C 0.028 176.979 176.870 0.136 0.000 1.023 15 L CA -0.333 54.565 54.840 0.097 0.000 0.810 15 L CB 1.198 43.261 42.059 0.006 0.000 1.231 15 L HN 0.172 nan 8.230 nan 0.000 0.423 16 G N 3.658 112.443 108.800 -0.025 0.000 2.605 16 G HA2 0.540 4.517 3.960 0.028 0.000 0.296 16 G HA3 0.540 4.517 3.960 0.028 0.000 0.296 16 G C -2.038 172.935 174.900 0.121 0.000 1.304 16 G CA -0.697 44.254 45.100 -0.247 0.000 0.941 16 G HN 0.569 nan 8.290 nan 0.000 0.475 17 L N 1.519 122.820 121.223 0.131 0.000 2.264 17 L HA 0.722 5.078 4.340 0.028 0.000 0.289 17 L C 0.778 177.663 176.870 0.024 0.000 1.044 17 L CA -0.321 54.541 54.840 0.037 0.000 0.807 17 L CB 0.905 42.825 42.059 -0.231 0.000 1.192 17 L HN 0.632 nan 8.230 nan 0.000 0.425 18 G N 2.061 110.889 108.800 0.047 0.000 2.444 18 G HA2 0.425 4.402 3.960 0.028 0.000 0.268 18 G HA3 0.425 4.402 3.960 0.028 0.000 0.268 18 G C 0.412 175.338 174.900 0.045 0.000 1.203 18 G CA 0.290 45.435 45.100 0.074 0.000 0.835 18 G HN 0.825 nan 8.290 nan 0.000 0.543 19 T N -2.444 112.157 114.554 0.077 0.000 3.058 19 T HA 0.053 4.420 4.350 0.028 0.000 0.278 19 T C 0.144 174.822 174.700 -0.037 0.000 0.974 19 T CA -0.540 61.591 62.100 0.051 0.000 0.893 19 T CB -0.077 68.879 68.868 0.146 0.000 1.138 19 T HN 0.446 nan 8.240 nan 0.000 0.529 20 W N 3.885 124.878 121.300 -0.512 0.000 2.308 20 W HA 0.440 5.119 4.660 0.033 0.000 0.324 20 W C 0.527 176.836 176.519 -0.352 0.000 1.387 20 W CA -0.404 56.441 57.345 -0.832 0.000 1.250 20 W CB -0.064 28.740 29.460 -1.094 0.000 1.257 20 W HN 0.428 nan 8.180 nan 0.000 0.554 21 K N 2.148 122.309 120.400 -0.399 0.000 3.533 21 K HA -0.170 4.167 4.320 0.028 0.000 0.289 21 K C 0.287 176.755 176.600 -0.221 0.000 1.317 21 K CA 0.934 56.958 56.287 -0.439 0.000 0.967 21 K CB -1.837 30.202 32.500 -0.769 0.000 1.323 21 K HN 0.364 nan 8.250 nan 0.000 0.477 22 S N 2.845 118.460 115.700 -0.141 0.000 2.481 22 S HA 0.164 4.651 4.470 0.028 0.000 0.282 22 S C -2.182 172.394 174.600 -0.040 0.000 1.243 22 S CA -0.703 57.448 58.200 -0.081 0.000 1.078 22 S CB 0.365 63.535 63.200 -0.049 0.000 0.916 22 S HN 0.007 nan 8.310 nan 0.000 0.495 23 P HA 0.082 nan 4.420 nan 0.000 0.266 23 P C -1.655 175.645 177.300 0.000 0.000 1.195 23 P CA -1.302 61.787 63.100 -0.019 0.000 0.768 23 P CB 0.059 31.743 31.700 -0.027 0.000 0.838 24 P HA -0.181 nan 4.420 nan 0.000 0.216 24 P C 1.343 178.651 177.300 0.013 0.000 1.150 24 P CA 1.904 65.019 63.100 0.025 0.000 0.843 24 P CB -0.431 31.290 31.700 0.034 0.000 0.787 25 G N -0.791 108.012 108.800 0.006 0.000 2.848 25 G HA2 -0.131 3.846 3.960 0.028 0.000 0.208 25 G HA3 -0.131 3.846 3.960 0.028 0.000 0.208 25 G C 1.301 176.198 174.900 -0.006 0.000 1.152 25 G CA 0.214 45.315 45.100 0.001 0.000 0.789 25 G HN 0.372 nan 8.290 nan 0.000 0.531 26 Q N -1.115 118.679 119.800 -0.010 0.000 2.211 26 Q HA 0.246 4.603 4.340 0.028 0.000 0.242 26 Q C 1.976 177.963 176.000 -0.021 0.000 0.825 26 Q CA -0.160 55.632 55.803 -0.018 0.000 0.951 26 Q CB 0.778 29.500 28.738 -0.026 0.000 1.130 26 Q HN 0.237 nan 8.270 nan 0.000 0.496 27 V N 0.661 120.567 119.914 -0.014 0.000 2.719 27 V HA -0.162 3.975 4.120 0.028 0.000 0.252 27 V C 1.820 177.904 176.094 -0.016 0.000 1.065 27 V CA 2.054 64.345 62.300 -0.016 0.000 1.086 27 V CB -0.020 31.805 31.823 0.002 0.000 0.700 27 V HN 0.368 nan 8.190 nan 0.000 0.467 28 T N 0.230 114.779 114.554 -0.009 0.000 2.684 28 T HA -0.226 4.140 4.350 0.028 0.000 0.267 28 T C 1.786 176.474 174.700 -0.021 0.000 1.036 28 T CA 2.054 64.147 62.100 -0.011 0.000 1.148 28 T CB -0.212 68.653 68.868 -0.005 0.000 0.863 28 T HN 0.598 nan 8.240 nan 0.000 0.436 29 E N 1.435 121.622 120.200 -0.022 0.000 2.106 29 E HA 0.015 4.382 4.350 0.028 0.000 0.192 29 E C 2.176 178.752 176.600 -0.041 0.000 0.984 29 E CA 1.245 57.629 56.400 -0.027 0.000 0.806 29 E CB -0.577 29.110 29.700 -0.022 0.000 0.750 29 E HN 0.421 nan 8.360 nan 0.000 0.458 30 A N 0.110 122.901 122.820 -0.049 0.000 1.908 30 A HA -0.155 4.182 4.320 0.028 0.000 0.218 30 A C 2.479 179.998 177.584 -0.108 0.000 1.181 30 A CA 1.798 53.789 52.037 -0.076 0.000 0.627 30 A CB -0.785 18.170 19.000 -0.075 0.000 0.818 30 A HN 0.210 nan 8.150 nan 0.000 0.445 31 V N -0.155 119.708 119.914 -0.085 0.000 2.453 31 V HA -0.223 3.914 4.120 0.028 0.000 0.247 31 V C 2.395 178.445 176.094 -0.073 0.000 1.048 31 V CA 2.211 64.457 62.300 -0.091 0.000 1.049 31 V CB -0.651 31.144 31.823 -0.047 0.000 0.672 31 V HN 0.538 nan 8.190 nan 0.000 0.457 32 K N -0.137 120.233 120.400 -0.051 0.000 2.026 32 K HA -0.143 4.194 4.320 0.028 0.000 0.208 32 K C 2.100 178.673 176.600 -0.045 0.000 1.048 32 K CA 1.487 57.751 56.287 -0.038 0.000 0.929 32 K CB -0.489 31.995 32.500 -0.027 0.000 0.713 32 K HN 0.281 nan 8.250 nan 0.000 0.439 33 V N 1.386 121.269 119.914 -0.053 0.000 2.287 33 V HA -0.293 3.844 4.120 0.028 0.000 0.248 33 V C 2.335 178.390 176.094 -0.065 0.000 1.053 33 V CA 2.099 64.371 62.300 -0.047 0.000 1.027 33 V CB -0.713 31.084 31.823 -0.044 0.000 0.646 33 V HN 0.408 nan 8.190 nan 0.000 0.447 34 A N -0.075 122.661 122.820 -0.139 0.000 1.883 34 A HA -0.216 4.120 4.320 0.028 0.000 0.217 34 A C 2.144 179.702 177.584 -0.044 0.000 1.186 34 A CA 2.211 54.107 52.037 -0.236 0.000 0.624 34 A CB -0.603 18.038 19.000 -0.598 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 I N 0.027 120.571 120.570 -0.044 0.000 2.286 35 I HA -0.226 3.961 4.170 0.028 0.000 0.248 35 I C 1.729 177.829 176.117 -0.028 0.000 1.115 35 I CA 1.414 62.709 61.300 -0.008 0.000 1.392 35 I CB -0.394 37.604 38.000 -0.003 0.000 1.065 35 I HN 0.232 nan 8.210 nan 0.000 0.418 36 D N 0.319 120.702 120.400 -0.030 0.000 2.178 36 D HA -0.117 4.540 4.640 0.028 0.000 0.201 36 D C 2.141 178.415 176.300 -0.042 0.000 0.980 36 D CA 1.187 55.170 54.000 -0.028 0.000 0.842 36 D CB -0.102 40.687 40.800 -0.018 0.000 0.948 36 D HN 0.186 nan 8.370 nan 0.000 0.472 37 V N -0.818 119.063 119.914 -0.055 0.000 3.623 37 V HA 0.256 4.393 4.120 0.028 0.000 0.271 37 V C 1.720 177.632 176.094 -0.303 0.000 1.248 37 V CA 0.970 63.217 62.300 -0.088 0.000 1.156 37 V CB 0.449 32.267 31.823 -0.009 0.000 0.870 37 V HN 0.406 nan 8.190 nan 0.000 0.453 38 G N -1.621 106.970 108.800 -0.348 0.000 2.367 38 G HA2 -0.187 3.790 3.960 0.028 0.000 0.181 38 G HA3 -0.187 3.790 3.960 0.028 0.000 0.181 38 G C -0.098 174.421 174.900 -0.635 0.000 1.000 38 G CA -0.583 44.180 45.100 -0.562 0.000 0.693 38 G HN 0.336 nan 8.290 nan 0.000 0.480 39 Y N 1.303 121.215 120.300 -0.646 0.000 2.497 39 Y HA 0.537 5.104 4.550 0.028 0.000 0.334 39 Y C 1.791 177.684 175.900 -0.011 0.000 1.199 39 Y CA 0.050 58.026 58.100 -0.207 0.000 1.425 39 Y CB 0.656 39.073 38.460 -0.072 0.000 1.291 39 Y HN 0.005 nan 8.280 nan 0.000 0.562 40 R N 0.992 121.656 120.500 0.273 0.000 2.509 40 R HA 0.068 4.425 4.340 0.028 0.000 0.297 40 R C -0.545 175.957 176.300 0.336 0.000 0.951 40 R CA -0.045 56.197 56.100 0.236 0.000 1.103 40 R CB 0.264 30.673 30.300 0.183 0.000 1.283 40 R HN 0.770 nan 8.270 nan 0.000 0.534 41 H N 0.704 119.936 119.070 0.270 0.000 2.609 41 H HA 0.411 4.984 4.556 0.028 0.000 0.344 41 H C -1.036 174.452 175.328 0.266 0.000 1.040 41 H CA -0.669 55.553 56.048 0.290 0.000 1.216 41 H CB 1.322 31.235 29.762 0.251 0.000 1.529 41 H HN -0.177 nan 8.280 nan 0.000 0.519 42 I N 4.210 125.033 120.570 0.422 0.000 2.465 42 I HA 0.113 4.300 4.170 0.028 0.000 0.291 42 I C -0.460 175.844 176.117 0.310 0.000 1.014 42 I CA -0.602 60.842 61.300 0.239 0.000 1.093 42 I CB 1.503 39.589 38.000 0.144 0.000 1.267 42 I HN 0.722 nan 8.210 nan 0.000 0.431 43 D N 5.286 125.816 120.400 0.216 0.000 2.359 43 D HA 0.474 5.130 4.640 0.028 0.000 0.230 43 D C -0.766 175.681 176.300 0.245 0.000 1.118 43 D CA 0.114 54.263 54.000 0.249 0.000 0.844 43 D CB 0.833 41.765 40.800 0.219 0.000 1.059 43 D HN 0.506 nan 8.370 nan 0.000 0.493 44 C N 2.905 122.323 119.300 0.197 0.000 2.630 44 C HA 1.030 5.507 4.460 0.028 0.000 0.346 44 C C -0.131 174.825 174.990 -0.057 0.000 1.245 44 C CA -0.630 58.491 59.018 0.172 0.000 1.804 44 C CB 0.941 28.745 27.740 0.106 0.000 2.279 44 C HN 0.780 nan 8.230 nan 0.000 0.498 45 A N -0.776 121.854 122.820 -0.318 0.000 2.574 45 A HA 0.592 4.929 4.320 0.028 0.000 0.297 45 A C 0.073 177.455 177.584 -0.336 0.000 1.062 45 A CA -0.249 51.437 52.037 -0.585 0.000 0.686 45 A CB 0.315 18.498 19.000 -1.361 0.000 1.285 45 A HN 1.058 nan 8.150 nan 0.000 0.403 46 H N 1.449 120.377 119.070 -0.237 0.000 2.319 46 H HA -0.139 4.434 4.556 0.028 0.000 0.297 46 H C 1.599 176.732 175.328 -0.324 0.000 1.097 46 H CA 3.114 59.056 56.048 -0.177 0.000 1.285 46 H CB 0.197 29.886 29.762 -0.122 0.000 1.368 46 H HN 0.423 nan 8.280 nan 0.000 0.495 47 V N 0.332 119.814 119.914 -0.720 0.000 3.026 47 V HA -0.215 3.922 4.120 0.028 0.000 0.265 47 V C 1.138 176.937 176.094 -0.491 0.000 1.121 47 V CA 1.367 62.919 62.300 -1.246 0.000 1.142 47 V CB -0.832 29.925 31.823 -1.777 0.000 0.730 47 V HN 0.517 nan 8.190 nan 0.000 0.503 48 Y N 0.010 120.176 120.300 -0.224 0.000 2.546 48 Y HA 0.170 4.738 4.550 0.030 0.000 0.287 48 Y C 1.725 177.643 175.900 0.030 0.000 1.158 48 Y CA -0.381 57.722 58.100 0.005 0.000 1.307 48 Y CB -0.802 37.726 38.460 0.115 0.000 1.036 48 Y HN 0.450 nan 8.280 nan 0.000 0.532 49 Q N 0.252 120.099 119.800 0.080 0.000 2.481 49 Q HA -0.260 4.097 4.340 0.028 0.000 0.258 49 Q C -0.205 175.857 176.000 0.103 0.000 0.961 49 Q CA 0.867 56.721 55.803 0.084 0.000 1.121 49 Q CB -1.928 26.903 28.738 0.155 0.000 1.503 49 Q HN 0.685 nan 8.270 nan 0.000 0.544 50 N N -1.907 116.865 118.700 0.121 0.000 2.307 50 N HA 0.099 4.856 4.740 0.028 0.000 0.248 50 N C 0.404 175.970 175.510 0.093 0.000 1.322 50 N CA -0.149 52.964 53.050 0.104 0.000 0.861 50 N CB 0.327 38.880 38.487 0.110 0.000 1.303 50 N HN 0.191 nan 8.380 nan 0.000 0.498 51 E N 0.240 120.494 120.200 0.091 0.000 2.208 51 E HA -0.127 4.240 4.350 0.028 0.000 0.193 51 E C 0.941 177.575 176.600 0.057 0.000 0.988 51 E CA 0.610 57.056 56.400 0.078 0.000 0.828 51 E CB -0.002 29.746 29.700 0.080 0.000 0.763 51 E HN 0.349 nan 8.360 nan 0.000 0.478 52 N N 1.440 120.175 118.700 0.059 0.000 2.120 52 N HA -0.191 4.566 4.740 0.028 0.000 0.188 52 N C 1.446 176.975 175.510 0.031 0.000 1.024 52 N CA 1.473 54.548 53.050 0.042 0.000 0.852 52 N CB 0.111 38.624 38.487 0.045 0.000 1.003 52 N HN 0.065 nan 8.380 nan 0.000 0.424 53 E N -0.703 119.517 120.200 0.034 0.000 2.112 53 E HA -0.005 4.362 4.350 0.028 0.000 0.190 53 E C 2.083 178.695 176.600 0.020 0.000 0.979 53 E CA 0.599 57.014 56.400 0.025 0.000 0.814 53 E CB -0.172 29.544 29.700 0.027 0.000 0.762 53 E HN 0.090 nan 8.360 nan 0.000 0.460 54 V N 0.764 120.697 119.914 0.031 0.000 2.287 54 V HA -0.247 3.890 4.120 0.028 0.000 0.248 54 V C 2.277 178.379 176.094 0.013 0.000 1.053 54 V CA 2.122 64.438 62.300 0.026 0.000 1.027 54 V CB -1.110 30.741 31.823 0.047 0.000 0.646 54 V HN 0.463 nan 8.190 nan 0.000 0.447 55 G N -0.602 108.206 108.800 0.013 0.000 2.432 55 G HA2 -0.176 3.801 3.960 0.028 0.000 0.219 55 G HA3 -0.176 3.801 3.960 0.028 0.000 0.219 55 G C 1.644 176.540 174.900 -0.006 0.000 1.135 55 G CA 1.056 46.154 45.100 -0.003 0.000 0.767 55 G HN 0.388 nan 8.290 nan 0.000 0.550 56 V N 1.436 121.350 119.914 -0.000 0.000 2.343 56 V HA -0.163 3.974 4.120 0.028 0.000 0.247 56 V C 3.299 179.390 176.094 -0.006 0.000 1.051 56 V CA 2.054 64.352 62.300 -0.003 0.000 1.036 56 V CB -0.788 31.036 31.823 0.001 0.000 0.654 56 V HN 0.478 nan 8.190 nan 0.000 0.451 57 A N 0.022 122.838 122.820 -0.006 0.000 1.858 57 A HA -0.173 4.164 4.320 0.028 0.000 0.216 57 A C 2.173 179.750 177.584 -0.012 0.000 1.190 57 A CA 1.963 53.993 52.037 -0.011 0.000 0.617 57 A CB -0.551 18.440 19.000 -0.014 0.000 0.827 57 A HN 0.484 nan 8.150 nan 0.000 0.443 58 I N -0.766 119.797 120.570 -0.012 0.000 2.118 58 I HA -0.340 3.847 4.170 0.028 0.000 0.241 58 I C 2.824 178.930 176.117 -0.019 0.000 1.070 58 I CA 2.075 63.365 61.300 -0.016 0.000 1.327 58 I CB -0.489 37.496 38.000 -0.024 0.000 1.034 58 I HN 0.412 nan 8.210 nan 0.000 0.405 59 Q N 1.307 121.095 119.800 -0.021 0.000 2.061 59 Q HA -0.243 4.114 4.340 0.028 0.000 0.204 59 Q C 1.981 177.973 176.000 -0.014 0.000 0.984 59 Q CA 1.884 57.676 55.803 -0.020 0.000 0.846 59 Q CB -0.189 28.538 28.738 -0.018 0.000 0.902 59 Q HN 0.460 nan 8.270 nan 0.000 0.421 60 E N -0.543 119.651 120.200 -0.011 0.000 2.077 60 E HA -0.173 4.194 4.350 0.028 0.000 0.193 60 E C 1.864 178.459 176.600 -0.008 0.000 0.989 60 E CA 1.032 57.427 56.400 -0.009 0.000 0.800 60 E CB 0.028 29.724 29.700 -0.008 0.000 0.746 60 E HN 0.202 nan 8.360 nan 0.000 0.452 61 K N 0.485 120.880 120.400 -0.009 0.000 2.217 61 K HA -0.048 4.289 4.320 0.028 0.000 0.202 61 K C 2.170 178.767 176.600 -0.005 0.000 1.051 61 K CA 0.534 56.817 56.287 -0.007 0.000 0.952 61 K CB -0.072 32.424 32.500 -0.006 0.000 0.736 61 K HN 0.194 nan 8.250 nan 0.000 0.453 62 L N 0.178 121.396 121.223 -0.008 0.000 2.044 62 L HA -0.038 4.319 4.340 0.028 0.000 0.205 62 L C 2.764 179.631 176.870 -0.005 0.000 1.075 62 L CA 0.932 55.768 54.840 -0.006 0.000 0.747 62 L CB -0.412 41.640 42.059 -0.012 0.000 0.903 62 L HN 0.109 nan 8.230 nan 0.000 0.435 63 R N 0.768 121.265 120.500 -0.006 0.000 2.103 63 R HA -0.230 4.126 4.340 0.028 0.000 0.242 63 R C 2.020 178.319 176.300 -0.003 0.000 1.142 63 R CA 1.893 57.990 56.100 -0.005 0.000 0.960 63 R CB -0.116 30.181 30.300 -0.005 0.000 0.858 63 R HN 0.345 nan 8.270 nan 0.000 0.439 64 E N 0.233 120.431 120.200 -0.003 0.000 2.409 64 E HA -0.133 4.234 4.350 0.028 0.000 0.198 64 E C -0.004 176.595 176.600 -0.001 0.000 1.024 64 E CA 0.534 56.933 56.400 -0.002 0.000 0.861 64 E CB 0.191 29.889 29.700 -0.003 0.000 0.788 64 E HN 0.288 nan 8.360 nan 0.000 0.521 65 Q N -1.396 118.404 119.800 -0.000 0.000 2.494 65 Q HA -0.217 4.140 4.340 0.028 0.000 0.272 65 Q C 0.745 176.746 176.000 0.002 0.000 1.145 65 Q CA 0.287 56.091 55.803 0.002 0.000 0.943 65 Q CB -1.890 26.849 28.738 0.002 0.000 1.338 65 Q HN 0.217 nan 8.270 nan 0.000 0.492 66 V N -1.276 118.638 119.914 0.001 0.000 2.667 66 V HA -0.028 4.109 4.120 0.028 0.000 0.252 66 V C 0.927 177.024 176.094 0.004 0.000 1.065 66 V CA 1.621 63.922 62.300 0.001 0.000 1.083 66 V CB 0.615 32.437 31.823 -0.002 0.000 0.692 66 V HN 0.308 nan 8.190 nan 0.000 0.468 67 V N -1.217 118.701 119.914 0.007 0.000 3.216 67 V HA 0.395 4.532 4.120 0.028 0.000 0.302 67 V C -1.172 174.931 176.094 0.014 0.000 1.286 67 V CA -1.146 61.163 62.300 0.014 0.000 1.048 67 V CB 2.805 34.639 31.823 0.019 0.000 1.081 67 V HN 0.213 nan 8.190 nan 0.000 0.442 68 K N 1.246 121.659 120.400 0.021 0.000 2.118 68 K HA 0.469 4.806 4.320 0.028 0.000 0.254 68 K C 0.577 177.195 176.600 0.030 0.000 0.961 68 K CA -0.753 55.549 56.287 0.024 0.000 0.876 68 K CB 1.605 34.122 32.500 0.028 0.000 1.077 68 K HN 0.547 nan 8.250 nan 0.000 0.440 69 R N 2.177 122.694 120.500 0.028 0.000 2.105 69 R HA -0.172 4.185 4.340 0.028 0.000 0.239 69 R C 1.596 177.938 176.300 0.071 0.000 1.135 69 R CA 2.025 58.139 56.100 0.023 0.000 0.967 69 R CB -0.141 30.174 30.300 0.025 0.000 0.861 69 R HN 0.739 nan 8.270 nan 0.000 0.442 70 E N -0.133 120.124 120.200 0.095 0.000 2.338 70 E HA -0.167 4.200 4.350 0.028 0.000 0.197 70 E C 0.903 177.562 176.600 0.098 0.000 1.007 70 E CA 0.853 57.321 56.400 0.113 0.000 0.849 70 E CB -0.146 29.601 29.700 0.077 0.000 0.774 70 E HN 0.377 nan 8.360 nan 0.000 0.506 71 E N 0.553 120.801 120.200 0.080 0.000 2.435 71 E HA 0.161 4.528 4.350 0.028 0.000 0.195 71 E C 0.569 177.237 176.600 0.114 0.000 1.029 71 E CA 0.002 56.453 56.400 0.085 0.000 0.865 71 E CB 0.233 29.969 29.700 0.060 0.000 0.833 71 E HN 0.310 nan 8.360 nan 0.000 0.510 72 L N 0.362 121.645 121.223 0.101 0.000 2.357 72 L HA 0.282 4.639 4.340 0.028 0.000 0.273 72 L C -0.287 176.674 176.870 0.151 0.000 1.080 72 L CA -0.597 54.313 54.840 0.117 0.000 0.803 72 L CB 0.758 42.844 42.059 0.045 0.000 1.174 72 L HN -0.124 nan 8.230 nan 0.000 0.443 73 F N 4.197 124.183 119.950 0.060 0.000 2.434 73 F HA 0.456 5.000 4.527 0.028 0.000 0.367 73 F C -0.570 175.249 175.800 0.032 0.000 1.093 73 F CA -0.665 57.345 58.000 0.017 0.000 1.085 73 F CB 0.625 39.603 39.000 -0.037 0.000 1.322 73 F HN 0.087 nan 8.300 nan 0.000 0.452 74 I N 6.644 127.125 120.570 -0.147 0.000 2.339 74 I HA 0.365 4.552 4.170 0.028 0.000 0.290 74 I C -0.424 175.648 176.117 -0.074 0.000 0.994 74 I CA -1.013 60.268 61.300 -0.033 0.000 1.191 74 I CB 1.174 39.113 38.000 -0.101 0.000 1.343 74 I HN 0.092 nan 8.210 nan 0.000 0.458 75 V N 5.405 125.381 119.914 0.103 0.000 2.435 75 V HA 0.656 4.793 4.120 0.028 0.000 0.290 75 V C 0.242 176.400 176.094 0.107 0.000 1.030 75 V CA -0.278 62.095 62.300 0.121 0.000 0.881 75 V CB 1.743 33.712 31.823 0.242 0.000 0.983 75 V HN 0.894 nan 8.190 nan 0.000 0.445 76 S N 3.778 119.551 115.700 0.122 0.000 2.732 76 S HA 0.774 5.261 4.470 0.028 0.000 0.293 76 S C -1.377 173.248 174.600 0.040 0.000 1.159 76 S CA -0.826 57.437 58.200 0.105 0.000 0.847 76 S CB 2.045 65.332 63.200 0.146 0.000 1.169 76 S HN 0.726 nan 8.310 nan 0.000 0.501 77 K N 0.993 121.318 120.400 -0.125 0.000 2.498 77 K HA 0.461 4.798 4.320 0.028 0.000 0.254 77 K C -1.675 174.736 176.600 -0.314 0.000 0.933 77 K CA -0.779 55.264 56.287 -0.408 0.000 0.806 77 K CB 2.002 34.186 32.500 -0.526 0.000 1.301 77 K HN 0.429 nan 8.250 nan 0.000 0.432 78 L N 3.416 124.345 121.223 -0.490 0.000 2.325 78 L HA 0.228 4.585 4.340 0.028 0.000 0.284 78 L C -0.271 176.696 176.870 0.162 0.000 1.089 78 L CA -0.062 54.667 54.840 -0.186 0.000 0.836 78 L CB 0.196 42.084 42.059 -0.285 0.000 1.184 78 L HN 0.628 nan 8.230 nan 0.000 0.444 79 W N 5.775 127.123 121.300 0.080 0.000 2.112 79 W HA 0.052 4.735 4.660 0.039 0.000 0.349 79 W C 0.873 177.471 176.519 0.131 0.000 1.289 79 W CA -0.836 56.571 57.345 0.103 0.000 1.256 79 W CB 1.147 30.655 29.460 0.079 0.000 1.148 79 W HN 0.669 nan 8.180 nan 0.000 0.590 80 C N 1.445 119.847 119.300 -1.496 0.000 2.410 80 C HA -0.213 4.264 4.460 0.028 0.000 0.281 80 C C 2.454 176.892 174.990 -0.919 0.000 1.318 80 C CA 1.880 59.961 59.018 -1.561 0.000 1.776 80 C CB -1.840 24.250 27.740 -2.750 0.000 1.942 80 C HN 0.734 nan 8.230 nan 0.000 0.508 81 T N -3.634 110.648 114.554 -0.453 0.000 3.194 81 T HA 0.050 4.417 4.350 0.028 0.000 0.251 81 T C 0.396 174.918 174.700 -0.297 0.000 1.132 81 T CA 0.561 62.532 62.100 -0.214 0.000 1.028 81 T CB -0.570 68.258 68.868 -0.065 0.000 0.976 81 T HN 0.633 nan 8.240 nan 0.000 0.535 82 Y N -0.228 120.102 120.300 0.051 0.000 2.698 82 Y HA 0.408 4.974 4.550 0.027 0.000 0.261 82 Y C 1.571 177.575 175.900 0.175 0.000 1.104 82 Y CA -1.122 57.051 58.100 0.122 0.000 1.145 82 Y CB -0.154 38.387 38.460 0.135 0.000 1.191 82 Y HN 0.409 nan 8.280 nan 0.000 0.564 83 H N -0.401 118.704 119.070 0.060 0.000 2.535 83 H HA 0.024 4.589 4.556 0.014 0.000 0.273 83 H C 0.271 175.636 175.328 0.062 0.000 0.983 83 H CA -0.015 56.060 56.048 0.046 0.000 1.238 83 H CB 0.661 30.422 29.762 -0.001 0.000 1.412 83 H HN 0.299 nan 8.280 nan 0.000 0.562 84 E N 1.662 121.970 120.200 0.181 0.000 2.452 84 E HA -0.060 4.307 4.350 0.028 0.000 0.261 84 E C 0.841 177.501 176.600 0.100 0.000 0.987 84 E CA 0.099 56.569 56.400 0.117 0.000 0.926 84 E CB 0.992 30.743 29.700 0.085 0.000 0.934 84 E HN 0.411 nan 8.360 nan 0.000 0.452 85 K N 1.627 122.072 120.400 0.075 0.000 2.113 85 K HA -0.155 4.182 4.320 0.028 0.000 0.208 85 K C 1.787 178.419 176.600 0.054 0.000 1.047 85 K CA 1.480 57.800 56.287 0.056 0.000 0.928 85 K CB -0.155 32.371 32.500 0.044 0.000 0.716 85 K HN 0.620 nan 8.250 nan 0.000 0.446 86 G N 0.340 109.175 108.800 0.059 0.000 2.744 86 G HA2 -0.071 3.906 3.960 0.028 0.000 0.211 86 G HA3 -0.071 3.906 3.960 0.028 0.000 0.211 86 G C 1.202 176.146 174.900 0.075 0.000 1.143 86 G CA 0.078 45.211 45.100 0.055 0.000 0.788 86 G HN 0.107 nan 8.290 nan 0.000 0.534 87 L N 0.021 121.309 121.223 0.110 0.000 2.638 87 L HA 0.159 4.516 4.340 0.028 0.000 0.232 87 L C 2.390 179.365 176.870 0.176 0.000 1.099 87 L CA -0.085 54.858 54.840 0.173 0.000 0.883 87 L CB 0.474 42.683 42.059 0.250 0.000 1.136 87 L HN 0.023 nan 8.230 nan 0.000 0.492 88 V N 0.384 120.370 119.914 0.120 0.000 2.379 88 V HA -0.256 3.881 4.120 0.028 0.000 0.245 88 V C 2.505 178.626 176.094 0.045 0.000 1.044 88 V CA 1.730 64.090 62.300 0.100 0.000 1.036 88 V CB -0.325 31.540 31.823 0.070 0.000 0.664 88 V HN 0.405 nan 8.190 nan 0.000 0.453 89 K N 0.277 120.686 120.400 0.015 0.000 2.057 89 K HA -0.124 4.213 4.320 0.028 0.000 0.206 89 K C 2.188 178.756 176.600 -0.053 0.000 1.050 89 K CA 1.499 57.766 56.287 -0.033 0.000 0.935 89 K CB -0.591 31.891 32.500 -0.031 0.000 0.715 89 K HN 0.476 nan 8.250 nan 0.000 0.439 90 G N 0.599 109.389 108.800 -0.018 0.000 2.476 90 G HA2 -0.308 3.669 3.960 0.028 0.000 0.218 90 G HA3 -0.308 3.669 3.960 0.028 0.000 0.218 90 G C 1.560 176.396 174.900 -0.107 0.000 1.164 90 G CA 1.092 46.175 45.100 -0.027 0.000 0.768 90 G HN 0.449 nan 8.290 nan 0.000 0.560 91 A N -0.354 122.369 122.820 -0.161 0.000 1.930 91 A HA -0.081 4.256 4.320 0.028 0.000 0.217 91 A C 2.585 180.016 177.584 -0.254 0.000 1.175 91 A CA 1.790 53.589 52.037 -0.397 0.000 0.627 91 A CB -1.174 17.467 19.000 -0.598 0.000 0.815 91 A HN 0.497 nan 8.150 nan 0.000 0.443 92 C N -0.396 118.798 119.300 -0.178 0.000 2.436 92 C HA -0.159 4.318 4.460 0.028 0.000 0.277 92 C C 2.841 177.660 174.990 -0.285 0.000 1.241 92 C CA 1.639 60.440 59.018 -0.361 0.000 1.721 92 C CB -1.423 26.033 27.740 -0.475 0.000 2.043 92 C HN 0.693 nan 8.230 nan 0.000 0.472 93 Q N 0.147 119.829 119.800 -0.197 0.000 2.170 93 Q HA -0.237 4.120 4.340 0.028 0.000 0.203 93 Q C 2.255 178.181 176.000 -0.122 0.000 0.976 93 Q CA 1.753 57.471 55.803 -0.143 0.000 0.858 93 Q CB -0.312 28.366 28.738 -0.099 0.000 0.907 93 Q HN 0.734 nan 8.270 nan 0.000 0.433 94 K N 0.356 120.671 120.400 -0.140 0.000 2.155 94 K HA -0.086 4.251 4.320 0.028 0.000 0.203 94 K C 1.898 178.444 176.600 -0.090 0.000 1.052 94 K CA 1.328 57.548 56.287 -0.111 0.000 0.948 94 K CB 0.092 32.503 32.500 -0.147 0.000 0.728 94 K HN 0.015 nan 8.250 nan 0.000 0.448 95 T N 1.979 116.461 114.554 -0.120 0.000 2.708 95 T HA -0.104 4.263 4.350 0.028 0.000 0.266 95 T C 1.782 176.436 174.700 -0.077 0.000 1.037 95 T CA 1.462 63.526 62.100 -0.060 0.000 1.146 95 T CB -0.143 68.696 68.868 -0.048 0.000 0.865 95 T HN 0.159 nan 8.240 nan 0.000 0.435 96 L N 0.684 121.831 121.223 -0.126 0.000 2.042 96 L HA -0.135 4.222 4.340 0.028 0.000 0.210 96 L C 2.888 179.711 176.870 -0.079 0.000 1.076 96 L CA 1.067 55.835 54.840 -0.120 0.000 0.749 96 L CB -0.630 41.345 42.059 -0.140 0.000 0.893 96 L HN 0.219 nan 8.230 nan 0.000 0.432 97 S N -0.210 115.452 115.700 -0.063 0.000 2.351 97 S HA -0.210 4.277 4.470 0.028 0.000 0.220 97 S C 1.588 176.176 174.600 -0.020 0.000 1.035 97 S CA 1.660 59.837 58.200 -0.037 0.000 1.031 97 S CB -0.375 62.809 63.200 -0.027 0.000 0.928 97 S HN 0.456 nan 8.310 nan 0.000 0.433 98 D N 1.367 121.764 120.400 -0.005 0.000 2.149 98 D HA -0.050 4.606 4.640 0.028 0.000 0.198 98 D C 1.669 177.970 176.300 0.001 0.000 0.990 98 D CA 0.835 54.844 54.000 0.015 0.000 0.839 98 D CB -0.344 40.486 40.800 0.049 0.000 0.948 98 D HN 0.326 nan 8.370 nan 0.000 0.460 99 L N -0.226 120.986 121.223 -0.018 0.000 2.554 99 L HA 0.040 4.397 4.340 0.028 0.000 0.226 99 L C 0.181 177.024 176.870 -0.046 0.000 1.137 99 L CA 0.098 54.920 54.840 -0.030 0.000 0.863 99 L CB -0.286 41.745 42.059 -0.047 0.000 0.985 99 L HN -0.057 nan 8.230 nan 0.000 0.451 100 K N 0.885 121.257 120.400 -0.046 0.000 3.419 100 K HA -0.170 4.167 4.320 0.028 0.000 0.272 100 K C -0.793 175.764 176.600 -0.073 0.000 0.973 100 K CA 0.435 56.693 56.287 -0.048 0.000 0.749 100 K CB -1.646 30.835 32.500 -0.031 0.000 1.403 100 K HN 0.250 nan 8.250 nan 0.000 0.456 101 L N 0.016 121.180 121.223 -0.099 0.000 2.323 101 L HA 0.381 4.737 4.340 0.028 0.000 0.265 101 L C 0.825 177.621 176.870 -0.122 0.000 1.012 101 L CA -0.842 53.906 54.840 -0.153 0.000 0.820 101 L CB 1.568 43.486 42.059 -0.236 0.000 1.334 101 L HN 0.222 nan 8.230 nan 0.000 0.427 102 D N -1.200 119.134 120.400 -0.110 0.000 2.433 102 D HA 0.110 4.767 4.640 0.028 0.000 0.211 102 D C -0.517 175.818 176.300 0.059 0.000 1.114 102 D CA 0.138 54.128 54.000 -0.017 0.000 0.837 102 D CB 0.211 41.032 40.800 0.034 0.000 0.984 102 D HN 0.378 nan 8.370 nan 0.000 0.505 103 Y N -1.968 118.259 120.300 -0.121 0.000 2.624 103 Y HA 0.598 5.165 4.550 0.027 0.000 0.334 103 Y C -2.092 173.704 175.900 -0.173 0.000 1.155 103 Y CA -1.700 56.308 58.100 -0.153 0.000 1.046 103 Y CB 0.624 38.998 38.460 -0.143 0.000 1.316 103 Y HN -0.239 nan 8.280 nan 0.000 0.457 104 L N 2.641 123.812 121.223 -0.087 0.000 2.334 104 L HA 0.408 4.765 4.340 0.028 0.000 0.272 104 L C 0.758 177.573 176.870 -0.091 0.000 1.020 104 L CA -0.416 54.310 54.840 -0.190 0.000 0.812 104 L CB 1.491 43.448 42.059 -0.171 0.000 1.264 104 L HN 0.944 nan 8.230 nan 0.000 0.439 105 D N 0.871 121.093 120.400 -0.297 0.000 2.183 105 D HA -0.004 4.653 4.640 0.028 0.000 0.203 105 D C 0.052 176.110 176.300 -0.403 0.000 0.969 105 D CA 1.212 54.912 54.000 -0.500 0.000 0.842 105 D CB 0.750 40.748 40.800 -1.338 0.000 0.957 105 D HN 0.125 nan 8.370 nan 0.000 0.484 106 L N -0.263 120.814 121.223 -0.244 0.000 2.513 106 L HA 0.344 4.701 4.340 0.028 0.000 0.261 106 L C -2.137 174.788 176.870 0.092 0.000 0.945 106 L CA -0.883 53.943 54.840 -0.024 0.000 0.848 106 L CB 2.213 44.342 42.059 0.116 0.000 1.334 106 L HN -0.237 nan 8.230 nan 0.000 0.407 107 Y N 4.994 125.249 120.300 -0.075 0.000 2.346 107 Y HA 0.708 5.274 4.550 0.027 0.000 0.332 107 Y C -1.519 174.343 175.900 -0.062 0.000 0.985 107 Y CA -1.051 57.000 58.100 -0.082 0.000 1.112 107 Y CB 1.566 39.959 38.460 -0.111 0.000 1.170 107 Y HN 0.561 nan 8.280 nan 0.000 0.447 108 L N 6.446 127.482 121.223 -0.312 0.000 2.325 108 L HA 0.535 4.892 4.340 0.028 0.000 0.278 108 L C -0.206 176.452 176.870 -0.353 0.000 1.023 108 L CA -1.069 53.616 54.840 -0.259 0.000 0.811 108 L CB 1.859 43.800 42.059 -0.196 0.000 1.249 108 L HN 0.515 nan 8.230 nan 0.000 0.431 109 I N 1.932 122.394 120.570 -0.181 0.000 2.581 109 I HA -0.091 4.096 4.170 0.028 0.000 0.285 109 I C 1.340 177.477 176.117 0.034 0.000 1.129 109 I CA 0.246 61.501 61.300 -0.075 0.000 1.397 109 I CB 0.327 38.361 38.000 0.058 0.000 1.399 109 I HN 0.735 nan 8.210 nan 0.000 0.537 110 H N 5.855 124.894 119.070 -0.053 0.000 2.357 110 H HA -0.057 4.515 4.556 0.027 0.000 0.301 110 H C -0.316 174.886 175.328 -0.210 0.000 1.082 110 H CA 1.119 57.120 56.048 -0.078 0.000 1.342 110 H CB 0.436 30.265 29.762 0.112 0.000 1.389 110 H HN 0.544 nan 8.280 nan 0.000 0.511 111 W N -1.367 119.980 121.300 0.078 0.000 3.033 111 W HA 0.275 4.949 4.660 0.023 0.000 0.336 111 W C -1.889 174.598 176.519 -0.053 0.000 1.173 111 W CA -2.253 55.064 57.345 -0.047 0.000 1.185 111 W CB 1.061 30.322 29.460 -0.333 0.000 1.425 111 W HN -0.151 nan 8.180 nan 0.000 0.536 112 P HA -0.029 nan 4.420 nan 0.000 0.237 112 P C 0.448 177.652 177.300 -0.159 0.000 1.178 112 P CA 0.855 63.698 63.100 -0.428 0.000 0.766 112 P CB -0.026 31.047 31.700 -1.044 0.000 0.876 113 T N -2.010 112.379 114.554 -0.276 0.000 2.744 113 T HA 0.582 4.949 4.350 0.028 0.000 0.291 113 T C 0.620 174.793 174.700 -0.879 0.000 0.957 113 T CA -0.766 60.979 62.100 -0.591 0.000 1.002 113 T CB 1.265 69.587 68.868 -0.910 0.000 0.919 113 T HN 0.001 nan 8.240 nan 0.000 0.468 114 G N 3.294 111.768 108.800 -0.543 0.000 2.355 114 G HA2 0.526 4.503 3.960 0.028 0.000 0.276 114 G HA3 0.526 4.503 3.960 0.028 0.000 0.276 114 G C -0.736 174.169 174.900 0.008 0.000 1.198 114 G CA -0.547 44.170 45.100 -0.638 0.000 0.876 114 G HN 0.596 nan 8.290 nan 0.000 0.478 115 F N 0.539 120.282 119.950 -0.345 0.000 2.440 115 F HA 0.476 5.015 4.527 0.020 0.000 0.328 115 F C 0.861 176.590 175.800 -0.118 0.000 1.070 115 F CA -2.154 55.742 58.000 -0.172 0.000 1.011 115 F CB 1.480 40.345 39.000 -0.225 0.000 1.226 115 F HN 0.331 nan 8.300 nan 0.000 0.491 116 K N 2.863 123.345 120.400 0.135 0.000 2.504 116 K HA 0.041 4.378 4.320 0.028 0.000 0.278 116 K C -2.511 174.104 176.600 0.025 0.000 1.025 116 K CA -0.968 55.350 56.287 0.052 0.000 1.093 116 K CB 0.171 32.689 32.500 0.030 0.000 0.873 116 K HN 0.195 nan 8.250 nan 0.000 0.483 117 P HA 0.189 nan 4.420 nan 0.000 0.271 117 P C -0.469 176.806 177.300 -0.042 0.000 1.218 117 P CA -0.179 62.872 63.100 -0.083 0.000 0.780 117 P CB 1.203 32.852 31.700 -0.085 0.000 0.901 118 G N 1.023 109.786 108.800 -0.062 0.000 2.324 118 G HA2 0.215 4.192 3.960 0.028 0.000 0.293 118 G HA3 0.215 4.192 3.960 0.028 0.000 0.293 118 G C -0.558 174.348 174.900 0.011 0.000 1.297 118 G CA -0.484 44.610 45.100 -0.011 0.000 0.853 118 G HN 0.270 nan 8.290 nan 0.000 0.535 119 K N 0.550 120.963 120.400 0.023 0.000 2.404 119 K HA 0.181 4.518 4.320 0.028 0.000 0.194 119 K C 0.937 177.505 176.600 -0.053 0.000 1.023 119 K CA 0.461 56.764 56.287 0.026 0.000 1.094 119 K CB -0.095 32.413 32.500 0.013 0.000 0.841 119 K HN 0.687 nan 8.250 nan 0.000 0.523 120 E N 0.001 120.198 120.200 -0.006 0.000 2.259 120 E HA 0.038 4.405 4.350 0.028 0.000 0.281 120 E C -0.124 176.574 176.600 0.163 0.000 1.027 120 E CA -0.435 55.956 56.400 -0.015 0.000 0.838 120 E CB 0.454 30.178 29.700 0.039 0.000 1.066 120 E HN -0.119 nan 8.360 nan 0.000 0.401 121 F N 1.788 121.825 119.950 0.145 0.000 2.293 121 F HA 0.048 4.590 4.527 0.025 0.000 0.300 121 F C 0.597 176.459 175.800 0.103 0.000 1.086 121 F CA 0.440 58.519 58.000 0.131 0.000 1.375 121 F CB -0.268 38.589 39.000 -0.238 0.000 1.045 121 F HN 0.394 nan 8.300 nan 0.000 0.516 122 F N 1.229 121.467 119.950 0.481 0.000 2.660 122 F HA 0.342 4.888 4.527 0.031 0.000 0.352 122 F C -2.407 173.433 175.800 0.066 0.000 1.257 122 F CA -2.734 55.426 58.000 0.267 0.000 1.200 122 F CB 0.216 39.331 39.000 0.191 0.000 1.473 122 F HN -0.289 nan 8.300 nan 0.000 0.561 123 P HA 0.188 nan 4.420 nan 0.000 0.271 123 P C -0.584 176.702 177.300 -0.023 0.000 1.233 123 P CA 0.333 63.463 63.100 0.051 0.000 0.764 123 P CB 1.233 32.953 31.700 0.034 0.000 0.825 124 L N 2.840 124.060 121.223 -0.004 0.000 2.319 124 L HA 0.462 4.819 4.340 0.028 0.000 0.267 124 L C 0.820 177.672 176.870 -0.031 0.000 1.011 124 L CA -1.122 53.697 54.840 -0.036 0.000 0.818 124 L CB 1.386 43.430 42.059 -0.025 0.000 1.316 124 L HN 0.317 nan 8.230 nan 0.000 0.432 125 D N -0.685 119.690 120.400 -0.041 0.000 2.423 125 D HA 0.073 4.730 4.640 0.028 0.000 0.255 125 D C 0.533 176.817 176.300 -0.027 0.000 1.174 125 D CA -0.500 53.481 54.000 -0.032 0.000 1.008 125 D CB 0.673 41.451 40.800 -0.037 0.000 1.101 125 D HN 0.362 nan 8.370 nan 0.000 0.516 126 E N -0.247 119.940 120.200 -0.022 0.000 2.333 126 E HA -0.077 4.290 4.350 0.028 0.000 0.198 126 E C 1.102 177.689 176.600 -0.021 0.000 1.007 126 E CA 0.727 57.116 56.400 -0.018 0.000 0.845 126 E CB -0.276 29.415 29.700 -0.015 0.000 0.766 126 E HN 0.404 nan 8.360 nan 0.000 0.507 127 S N -0.804 114.880 115.700 -0.026 0.000 2.577 127 S HA 0.267 4.753 4.470 0.028 0.000 0.219 127 S C 1.252 175.831 174.600 -0.036 0.000 0.962 127 S CA 0.450 58.632 58.200 -0.029 0.000 0.921 127 S CB 0.775 63.957 63.200 -0.030 0.000 0.789 127 S HN 0.431 nan 8.310 nan 0.000 0.497 128 G N 2.289 111.066 108.800 -0.038 0.000 2.141 128 G HA2 -0.204 3.773 3.960 0.028 0.000 0.242 128 G HA3 -0.204 3.773 3.960 0.028 0.000 0.242 128 G C -0.282 174.579 174.900 -0.064 0.000 0.982 128 G CA -0.545 44.527 45.100 -0.047 0.000 0.662 128 G HN 0.457 nan 8.290 nan 0.000 0.527 129 N N 0.165 118.825 118.700 -0.066 0.000 2.508 129 N HA 0.509 5.266 4.740 0.028 0.000 0.285 129 N C 0.786 176.231 175.510 -0.109 0.000 1.144 129 N CA 0.247 53.247 53.050 -0.083 0.000 0.978 129 N CB 2.163 40.607 38.487 -0.072 0.000 1.180 129 N HN 0.687 nan 8.380 nan 0.000 0.484 130 V N -0.808 119.013 119.914 -0.156 0.000 2.775 130 V HA 0.243 4.380 4.120 0.028 0.000 0.299 130 V C 0.366 176.348 176.094 -0.186 0.000 1.062 130 V CA -0.673 61.470 62.300 -0.261 0.000 1.063 130 V CB 0.689 32.164 31.823 -0.579 0.000 0.994 130 V HN 0.266 nan 8.190 nan 0.000 0.483 131 V N 6.259 126.067 119.914 -0.176 0.000 2.372 131 V HA 0.303 4.440 4.120 0.028 0.000 0.261 131 V C -1.887 174.182 176.094 -0.042 0.000 1.055 131 V CA -1.262 60.984 62.300 -0.089 0.000 0.930 131 V CB 0.295 32.086 31.823 -0.053 0.000 1.031 131 V HN 0.878 nan 8.190 nan 0.000 0.479 132 P HA 0.200 nan 4.420 nan 0.000 0.273 132 P C -0.224 177.114 177.300 0.063 0.000 1.250 132 P CA -0.152 63.000 63.100 0.086 0.000 0.793 132 P CB 0.522 32.066 31.700 -0.260 0.000 1.011 133 S N -0.930 114.839 115.700 0.114 0.000 2.549 133 S HA 0.302 4.789 4.470 0.028 0.000 0.297 133 S C 0.554 175.170 174.600 0.026 0.000 1.115 133 S CA -0.367 57.866 58.200 0.055 0.000 1.059 133 S CB 1.067 64.301 63.200 0.057 0.000 1.046 133 S HN 0.267 nan 8.310 nan 0.000 0.506 134 D N 2.314 122.721 120.400 0.012 0.000 2.137 134 D HA -0.099 4.557 4.640 0.028 0.000 0.189 134 D C 0.692 177.011 176.300 0.031 0.000 0.998 134 D CA 2.457 56.460 54.000 0.005 0.000 0.839 134 D CB -0.883 39.925 40.800 0.012 0.000 0.962 134 D HN 0.996 nan 8.370 nan 0.000 0.446 135 T N 0.282 114.872 114.554 0.061 0.000 2.589 135 T HA -0.182 4.185 4.350 0.028 0.000 0.229 135 T C -0.002 174.763 174.700 0.107 0.000 1.003 135 T CA 0.142 62.298 62.100 0.094 0.000 1.178 135 T CB -0.082 68.875 68.868 0.149 0.000 1.024 135 T HN 0.318 nan 8.240 nan 0.000 0.434 136 N N 2.530 121.288 118.700 0.097 0.000 2.402 136 N HA 0.378 5.135 4.740 0.028 0.000 0.294 136 N C 1.225 176.800 175.510 0.109 0.000 1.203 136 N CA -1.037 52.066 53.050 0.090 0.000 0.838 136 N CB 1.524 40.044 38.487 0.055 0.000 1.306 136 N HN 0.766 nan 8.380 nan 0.000 0.510 137 I N -2.050 118.577 120.570 0.096 0.000 2.761 137 I HA -0.023 4.164 4.170 0.028 0.000 0.261 137 I C 1.711 177.934 176.117 0.178 0.000 1.198 137 I CA 0.553 61.936 61.300 0.139 0.000 1.482 137 I CB -0.186 37.897 38.000 0.139 0.000 1.100 137 I HN 0.323 nan 8.210 nan 0.000 0.445 138 L N 0.912 122.214 121.223 0.131 0.000 2.046 138 L HA -0.169 4.188 4.340 0.028 0.000 0.208 138 L C 1.960 178.933 176.870 0.172 0.000 1.077 138 L CA 1.733 56.665 54.840 0.154 0.000 0.747 138 L CB -0.859 41.256 42.059 0.092 0.000 0.896 138 L HN 0.259 nan 8.230 nan 0.000 0.432 139 D N -0.777 119.695 120.400 0.121 0.000 2.224 139 D HA -0.110 4.547 4.640 0.028 0.000 0.205 139 D C 2.109 178.469 176.300 0.100 0.000 0.965 139 D CA 0.982 55.042 54.000 0.101 0.000 0.852 139 D CB 0.146 40.989 40.800 0.073 0.000 0.947 139 D HN 0.174 nan 8.370 nan 0.000 0.494 140 T N -0.457 114.161 114.554 0.107 0.000 2.821 140 T HA -0.166 4.201 4.350 0.028 0.000 0.267 140 T C 1.628 176.385 174.700 0.095 0.000 1.046 140 T CA 0.576 62.709 62.100 0.055 0.000 1.139 140 T CB -0.296 68.537 68.868 -0.058 0.000 0.871 140 T HN 0.390 nan 8.240 nan 0.000 0.454 141 W N 1.868 123.167 121.300 -0.002 0.000 2.358 141 W HA -0.131 4.538 4.660 0.016 0.000 0.303 141 W C 2.559 179.093 176.519 0.025 0.000 1.208 141 W CA 1.094 58.444 57.345 0.009 0.000 1.274 141 W CB -0.337 29.138 29.460 0.025 0.000 1.138 141 W HN 0.301 nan 8.180 nan 0.000 0.515 142 A N 0.951 123.826 122.820 0.090 0.000 1.908 142 A HA -0.149 4.188 4.320 0.028 0.000 0.218 142 A C 2.113 179.643 177.584 -0.090 0.000 1.181 142 A CA 2.703 54.733 52.037 -0.012 0.000 0.627 142 A CB -1.354 17.675 19.000 0.049 0.000 0.818 142 A HN 0.320 nan 8.150 nan 0.000 0.445 143 A N -1.181 121.604 122.820 -0.059 0.000 1.940 143 A HA -0.146 4.191 4.320 0.028 0.000 0.219 143 A C 2.201 179.713 177.584 -0.121 0.000 1.176 143 A CA 2.124 54.125 52.037 -0.060 0.000 0.631 143 A CB -0.477 18.513 19.000 -0.015 0.000 0.814 143 A HN 0.528 nan 8.150 nan 0.000 0.446 144 M N -0.217 119.247 119.600 -0.227 0.000 2.117 144 M HA -0.169 4.328 4.480 0.028 0.000 0.262 144 M C 1.875 177.955 176.300 -0.367 0.000 1.065 144 M CA 1.900 57.002 55.300 -0.331 0.000 1.114 144 M CB -0.332 31.912 32.600 -0.594 0.000 1.361 144 M HN 0.540 nan 8.290 nan 0.000 0.408 145 E N -0.714 119.230 120.200 -0.426 0.000 2.118 145 E HA -0.267 4.100 4.350 0.028 0.000 0.195 145 E C 1.865 178.453 176.600 -0.020 0.000 0.992 145 E CA 1.449 57.761 56.400 -0.145 0.000 0.804 145 E CB -0.187 29.464 29.700 -0.082 0.000 0.741 145 E HN 0.555 nan 8.360 nan 0.000 0.458 146 E N 0.389 120.550 120.200 -0.064 0.000 2.268 146 E HA -0.101 4.266 4.350 0.028 0.000 0.195 146 E C 1.772 178.336 176.600 -0.060 0.000 0.995 146 E CA 0.433 56.813 56.400 -0.033 0.000 0.836 146 E CB 0.117 29.797 29.700 -0.034 0.000 0.763 146 E HN 0.215 nan 8.360 nan 0.000 0.491 147 L N -0.741 120.422 121.223 -0.100 0.000 2.240 147 L HA -0.088 4.269 4.340 0.028 0.000 0.211 147 L C 2.041 178.823 176.870 -0.148 0.000 1.106 147 L CA 0.252 55.019 54.840 -0.123 0.000 0.793 147 L CB -0.109 41.869 42.059 -0.135 0.000 0.927 147 L HN 0.077 nan 8.230 nan 0.000 0.446 148 V N -0.468 119.338 119.914 -0.179 0.000 2.323 148 V HA -0.231 3.906 4.120 0.028 0.000 0.244 148 V C 2.045 178.037 176.094 -0.171 0.000 1.041 148 V CA 1.701 63.839 62.300 -0.270 0.000 1.025 148 V CB -0.407 31.065 31.823 -0.585 0.000 0.656 148 V HN 0.389 nan 8.190 nan 0.000 0.451 149 D N 0.144 120.509 120.400 -0.057 0.000 2.178 149 D HA -0.157 4.500 4.640 0.028 0.000 0.201 149 D C 2.029 178.307 176.300 -0.036 0.000 0.980 149 D CA 1.187 55.190 54.000 0.004 0.000 0.842 149 D CB -0.080 40.757 40.800 0.061 0.000 0.948 149 D HN 0.585 nan 8.370 nan 0.000 0.472 150 E N -0.663 119.502 120.200 -0.058 0.000 2.489 150 E HA 0.196 4.563 4.350 0.028 0.000 0.193 150 E C 1.257 177.811 176.600 -0.077 0.000 1.057 150 E CA 0.332 56.696 56.400 -0.060 0.000 0.866 150 E CB 0.494 30.159 29.700 -0.059 0.000 0.916 150 E HN 0.245 nan 8.360 nan 0.000 0.500 151 G N 1.249 109.989 108.800 -0.101 0.000 2.179 151 G HA2 -0.311 3.666 3.960 0.028 0.000 0.260 151 G HA3 -0.311 3.666 3.960 0.028 0.000 0.260 151 G C 0.906 175.745 174.900 -0.101 0.000 0.977 151 G CA 0.346 45.377 45.100 -0.115 0.000 0.641 151 G HN 0.277 nan 8.290 nan 0.000 0.533 152 L N -0.284 120.875 121.223 -0.106 0.000 2.217 152 L HA 0.231 4.588 4.340 0.028 0.000 0.211 152 L C 1.442 178.244 176.870 -0.114 0.000 1.107 152 L CA 1.530 56.305 54.840 -0.110 0.000 0.783 152 L CB -0.350 41.613 42.059 -0.160 0.000 0.919 152 L HN 0.568 nan 8.230 nan 0.000 0.442 153 V N -5.171 114.662 119.914 -0.135 0.000 2.925 153 V HA 0.352 4.489 4.120 0.028 0.000 0.311 153 V C 0.383 176.392 176.094 -0.141 0.000 1.104 153 V CA -0.986 61.239 62.300 -0.125 0.000 0.954 153 V CB 2.374 34.108 31.823 -0.148 0.000 1.022 153 V HN -0.049 nan 8.190 nan 0.000 0.427 154 K N 1.729 122.060 120.400 -0.114 0.000 2.211 154 K HA 0.548 4.885 4.320 0.028 0.000 0.201 154 K C 0.578 177.087 176.600 -0.152 0.000 1.052 154 K CA 1.316 57.510 56.287 -0.155 0.000 0.973 154 K CB 0.945 33.362 32.500 -0.138 0.000 0.766 154 K HN 1.049 nan 8.250 nan 0.000 0.466 155 A N 1.245 123.998 122.820 -0.112 0.000 2.587 155 A HA 0.653 4.990 4.320 0.028 0.000 0.293 155 A C -0.985 176.575 177.584 -0.040 0.000 1.087 155 A CA -0.879 51.117 52.037 -0.068 0.000 0.692 155 A CB 1.224 20.236 19.000 0.020 0.000 1.291 155 A HN 0.197 nan 8.150 nan 0.000 0.407 156 I N -1.174 119.385 120.570 -0.019 0.000 2.689 156 I HA 0.980 5.167 4.170 0.028 0.000 0.299 156 I C 0.148 176.366 176.117 0.169 0.000 1.059 156 I CA -0.758 60.543 61.300 0.003 0.000 1.055 156 I CB 2.252 40.111 38.000 -0.235 0.000 1.243 156 I HN 0.912 nan 8.210 nan 0.000 0.425 157 G N 4.129 113.031 108.800 0.171 0.000 2.815 157 G HA2 0.751 4.728 3.960 0.028 0.000 0.305 157 G HA3 0.751 4.728 3.960 0.028 0.000 0.305 157 G C -1.229 173.698 174.900 0.045 0.000 1.277 157 G CA -0.847 44.355 45.100 0.170 0.000 0.795 157 G HN 0.962 nan 8.290 nan 0.000 0.528 158 I N -2.666 117.794 120.570 -0.183 0.000 3.042 158 I HA 0.878 5.065 4.170 0.028 0.000 0.310 158 I C -0.886 175.051 176.117 -0.299 0.000 1.117 158 I CA -1.045 59.962 61.300 -0.489 0.000 1.003 158 I CB 2.245 39.486 38.000 -1.265 0.000 1.228 158 I HN 0.595 nan 8.210 nan 0.000 0.443 159 S N 2.172 117.767 115.700 -0.174 0.000 2.540 159 S HA 0.443 4.930 4.470 0.028 0.000 0.275 159 S C -0.139 174.511 174.600 0.083 0.000 1.123 159 S CA -0.449 57.728 58.200 -0.038 0.000 0.907 159 S CB 0.966 64.101 63.200 -0.108 0.000 1.081 159 S HN 0.920 nan 8.310 nan 0.000 0.476 160 N N 0.926 119.658 118.700 0.053 0.000 2.741 160 N HA -0.151 4.606 4.740 0.028 0.000 0.251 160 N C -1.124 174.483 175.510 0.162 0.000 1.112 160 N CA 0.932 54.016 53.050 0.056 0.000 0.750 160 N CB -1.421 36.846 38.487 -0.367 0.000 1.119 160 N HN 0.455 nan 8.380 nan 0.000 0.561 161 F N 1.921 121.832 119.950 -0.066 0.000 2.410 161 F HA 0.257 4.800 4.527 0.026 0.000 0.348 161 F C 1.445 177.220 175.800 -0.042 0.000 1.106 161 F CA -1.318 56.635 58.000 -0.078 0.000 1.163 161 F CB 0.557 39.513 39.000 -0.074 0.000 1.129 161 F HN 0.065 nan 8.300 nan 0.000 0.516 162 N N 2.011 120.724 118.700 0.021 0.000 2.379 162 N HA 0.001 4.758 4.740 0.028 0.000 0.260 162 N C 1.246 176.709 175.510 -0.078 0.000 1.254 162 N CA -0.119 52.929 53.050 -0.003 0.000 0.958 162 N CB -0.103 38.329 38.487 -0.092 0.000 1.208 162 N HN 0.686 nan 8.380 nan 0.000 0.532 163 H N -0.443 118.454 119.070 -0.288 0.000 2.456 163 H HA -0.017 4.558 4.556 0.031 0.000 0.296 163 H C 1.181 176.228 175.328 -0.467 0.000 1.079 163 H CA 1.140 56.890 56.048 -0.498 0.000 1.322 163 H CB -0.148 29.051 29.762 -0.939 0.000 1.388 163 H HN 0.491 nan 8.280 nan 0.000 0.538 164 L N 0.413 121.063 121.223 -0.956 0.000 2.217 164 L HA -0.108 4.249 4.340 0.028 0.000 0.211 164 L C 2.726 179.423 176.870 -0.290 0.000 1.107 164 L CA 0.891 55.342 54.840 -0.648 0.000 0.783 164 L CB -0.231 41.473 42.059 -0.593 0.000 0.919 164 L HN 0.286 nan 8.230 nan 0.000 0.442 165 Q N -0.686 118.986 119.800 -0.215 0.000 2.123 165 Q HA -0.098 4.259 4.340 0.028 0.000 0.196 165 Q C 2.392 178.459 176.000 0.112 0.000 0.958 165 Q CA 0.961 56.718 55.803 -0.077 0.000 0.841 165 Q CB -0.005 28.613 28.738 -0.198 0.000 0.915 165 Q HN 0.291 nan 8.270 nan 0.000 0.455 166 V N 1.672 121.669 119.914 0.138 0.000 2.287 166 V HA -0.307 3.830 4.120 0.028 0.000 0.248 166 V C 2.222 178.369 176.094 0.088 0.000 1.053 166 V CA 2.266 64.645 62.300 0.132 0.000 1.027 166 V CB -0.643 31.321 31.823 0.235 0.000 0.646 166 V HN 0.455 nan 8.190 nan 0.000 0.447 167 E N -0.640 119.614 120.200 0.090 0.000 2.204 167 E HA -0.255 4.112 4.350 0.028 0.000 0.195 167 E C 2.240 178.843 176.600 0.004 0.000 0.990 167 E CA 1.185 57.640 56.400 0.092 0.000 0.821 167 E CB -0.068 29.663 29.700 0.052 0.000 0.750 167 E HN 0.359 nan 8.360 nan 0.000 0.477 168 M N 0.709 120.291 119.600 -0.030 0.000 2.086 168 M HA -0.153 4.344 4.480 0.028 0.000 0.261 168 M C 2.204 178.469 176.300 -0.058 0.000 1.067 168 M CA 1.125 56.402 55.300 -0.038 0.000 1.116 168 M CB -0.671 31.907 32.600 -0.037 0.000 1.348 168 M HN 0.259 nan 8.290 nan 0.000 0.407 169 I N -0.107 120.398 120.570 -0.110 0.000 2.202 169 I HA -0.262 3.925 4.170 0.028 0.000 0.242 169 I C 2.377 178.359 176.117 -0.225 0.000 1.091 169 I CA 1.223 62.356 61.300 -0.279 0.000 1.368 169 I CB -1.270 36.381 38.000 -0.582 0.000 1.058 169 I HN 0.283 nan 8.210 nan 0.000 0.410 170 L N 0.733 121.870 121.223 -0.143 0.000 2.187 170 L HA -0.194 4.162 4.340 0.028 0.000 0.213 170 L C 1.244 178.091 176.870 -0.038 0.000 1.100 170 L CA 1.078 55.871 54.840 -0.079 0.000 0.765 170 L CB -0.604 41.441 42.059 -0.023 0.000 0.904 170 L HN 0.326 nan 8.230 nan 0.000 0.437 171 N N -0.152 118.531 118.700 -0.027 0.000 2.235 171 N HA 0.016 4.773 4.740 0.028 0.000 0.209 171 N C 0.319 175.822 175.510 -0.011 0.000 1.122 171 N CA 0.110 53.154 53.050 -0.010 0.000 0.845 171 N CB 0.125 38.612 38.487 0.000 0.000 1.004 171 N HN 0.234 nan 8.380 nan 0.000 0.499 172 K N 2.400 122.787 120.400 -0.022 0.000 2.472 172 K HA 0.059 4.396 4.320 0.028 0.000 0.280 172 K C -2.421 174.190 176.600 0.018 0.000 1.028 172 K CA -1.014 55.275 56.287 0.003 0.000 1.045 172 K CB 0.411 32.919 32.500 0.013 0.000 0.902 172 K HN -0.111 nan 8.250 nan 0.000 0.478 173 P HA 0.047 nan 4.420 nan 0.000 0.267 173 P C 0.055 177.370 177.300 0.025 0.000 1.209 173 P CA 0.562 63.673 63.100 0.018 0.000 0.763 173 P CB 0.846 32.556 31.700 0.017 0.000 0.816 174 G N 2.950 111.759 108.800 0.015 0.000 2.143 174 G HA2 -0.224 3.753 3.960 0.028 0.000 0.249 174 G HA3 -0.224 3.753 3.960 0.028 0.000 0.249 174 G C 0.085 174.994 174.900 0.016 0.000 0.981 174 G CA -0.605 44.501 45.100 0.009 0.000 0.665 174 G HN 0.596 nan 8.290 nan 0.000 0.528 175 L N 0.526 121.770 121.223 0.035 0.000 2.667 175 L HA 0.168 4.525 4.340 0.028 0.000 0.278 175 L C 1.307 178.179 176.870 0.004 0.000 1.217 175 L CA 2.015 56.896 54.840 0.069 0.000 0.935 175 L CB 0.716 42.806 42.059 0.052 0.000 1.193 175 L HN 0.498 nan 8.230 nan 0.000 0.493 176 K N 4.715 125.097 120.400 -0.030 0.000 2.240 176 K HA 0.054 4.391 4.320 0.028 0.000 0.202 176 K C -0.551 175.767 176.600 -0.471 0.000 1.053 176 K CA 0.378 56.472 56.287 -0.322 0.000 0.973 176 K CB 0.325 32.524 32.500 -0.501 0.000 0.924 176 K HN 0.510 nan 8.250 nan 0.000 0.477 177 Y N 1.904 122.311 120.300 0.178 0.000 2.328 177 Y HA 0.309 4.875 4.550 0.026 0.000 0.333 177 Y C -0.403 175.720 175.900 0.372 0.000 0.958 177 Y CA -1.230 56.986 58.100 0.193 0.000 1.167 177 Y CB 1.356 39.871 38.460 0.091 0.000 1.151 177 Y HN -0.103 nan 8.280 nan 0.000 0.470 178 K N 5.345 125.955 120.400 0.350 0.000 2.414 178 K HA 0.176 4.513 4.320 0.028 0.000 0.272 178 K C -2.471 174.322 176.600 0.323 0.000 0.993 178 K CA -1.338 55.088 56.287 0.231 0.000 0.964 178 K CB 0.369 32.930 32.500 0.101 0.000 0.925 178 K HN 0.293 nan 8.250 nan 0.000 0.487 179 P HA -0.018 nan 4.420 nan 0.000 0.268 179 P C -0.885 176.474 177.300 0.098 0.000 1.205 179 P CA 0.104 63.303 63.100 0.164 0.000 0.771 179 P CB 1.317 32.875 31.700 -0.238 0.000 0.858 180 A N 2.940 125.831 122.820 0.119 0.000 2.063 180 A HA 0.260 4.597 4.320 0.028 0.000 0.211 180 A C 0.617 178.221 177.584 0.033 0.000 1.177 180 A CA 0.822 52.901 52.037 0.071 0.000 0.759 180 A CB 0.168 19.223 19.000 0.091 0.000 0.857 180 A HN 0.408 nan 8.150 nan 0.000 0.468 181 V N 0.568 120.499 119.914 0.028 0.000 2.789 181 V HA 0.331 4.468 4.120 0.028 0.000 0.311 181 V C -0.885 175.189 176.094 -0.033 0.000 1.073 181 V CA -0.920 61.384 62.300 0.007 0.000 0.921 181 V CB 1.885 33.729 31.823 0.034 0.000 1.009 181 V HN 0.504 nan 8.190 nan 0.000 0.426 182 N N 2.858 121.539 118.700 -0.032 0.000 2.442 182 N HA 0.363 5.120 4.740 0.028 0.000 0.274 182 N C -0.925 174.583 175.510 -0.003 0.000 1.002 182 N CA -0.463 52.559 53.050 -0.047 0.000 0.910 182 N CB 1.716 40.186 38.487 -0.029 0.000 1.244 182 N HN 0.810 nan 8.380 nan 0.000 0.492 183 Q N 5.644 125.451 119.800 0.011 0.000 2.340 183 Q HA 0.411 4.767 4.340 0.028 0.000 0.259 183 Q C -0.856 175.204 176.000 0.101 0.000 0.964 183 Q CA -0.588 55.261 55.803 0.077 0.000 0.900 183 Q CB 0.727 29.530 28.738 0.109 0.000 1.228 183 Q HN 0.686 nan 8.270 nan 0.000 0.449 184 I N -0.211 120.342 120.570 -0.028 0.000 2.865 184 I HA 0.529 4.716 4.170 0.028 0.000 0.302 184 I C -0.551 175.058 176.117 -0.847 0.000 1.140 184 I CA -1.222 59.906 61.300 -0.288 0.000 1.021 184 I CB 2.046 39.970 38.000 -0.126 0.000 1.233 184 I HN 0.524 nan 8.210 nan 0.000 0.427 185 E N 2.916 122.280 120.200 -1.394 0.000 2.480 185 E HA 0.178 4.545 4.350 0.028 0.000 0.258 185 E C -1.375 174.948 176.600 -0.461 0.000 0.984 185 E CA 0.099 55.863 56.400 -1.060 0.000 0.930 185 E CB 0.722 30.091 29.700 -0.552 0.000 0.936 185 E HN 0.737 nan 8.360 nan 0.000 0.466 186 C N 7.084 126.223 119.300 -0.267 0.000 3.046 186 C HA 0.519 4.996 4.460 0.028 0.000 0.388 186 C C -1.536 173.422 174.990 -0.053 0.000 1.041 186 C CA -0.346 58.532 59.018 -0.233 0.000 1.241 186 C CB 0.578 28.216 27.740 -0.168 0.000 1.638 186 C HN 0.989 nan 8.230 nan 0.000 0.539 187 H N 2.341 121.479 119.070 0.114 0.000 2.917 187 H HA 0.349 4.922 4.556 0.028 0.000 0.299 187 H C -2.923 172.571 175.328 0.276 0.000 1.418 187 H CA -1.113 55.053 56.048 0.196 0.000 1.138 187 H CB 0.621 30.473 29.762 0.150 0.000 1.830 187 H HN 0.124 nan 8.280 nan 0.000 0.514 188 P HA -0.112 nan 4.420 nan 0.000 0.221 188 P C 0.544 178.100 177.300 0.427 0.000 1.145 188 P CA 1.397 64.670 63.100 0.287 0.000 0.795 188 P CB -0.077 31.652 31.700 0.048 0.000 0.775 189 Y N -2.065 118.541 120.300 0.511 0.000 2.500 189 Y HA 0.327 4.894 4.550 0.028 0.000 0.270 189 Y C 1.046 177.168 175.900 0.370 0.000 1.134 189 Y CA -0.590 57.797 58.100 0.480 0.000 1.293 189 Y CB -0.280 38.556 38.460 0.626 0.000 1.063 189 Y HN -0.125 nan 8.280 nan 0.000 0.534 190 L N -0.389 120.960 121.223 0.209 0.000 2.481 190 L HA 0.346 4.703 4.340 0.028 0.000 0.255 190 L C 0.722 177.523 176.870 -0.115 0.000 1.192 190 L CA 0.202 54.998 54.840 -0.073 0.000 0.924 190 L CB 0.987 42.850 42.059 -0.327 0.000 1.179 190 L HN -0.145 nan 8.230 nan 0.000 0.491 191 T N 0.639 115.217 114.554 0.039 0.000 3.088 191 T HA 0.021 4.388 4.350 0.028 0.000 0.259 191 T C 0.681 175.367 174.700 -0.023 0.000 1.122 191 T CA 0.679 62.807 62.100 0.047 0.000 1.095 191 T CB -0.101 68.848 68.868 0.135 0.000 0.930 191 T HN 0.668 nan 8.240 nan 0.000 0.508 192 Q N 0.397 120.179 119.800 -0.030 0.000 2.468 192 Q HA -0.233 4.124 4.340 0.028 0.000 0.289 192 Q C 0.602 176.576 176.000 -0.044 0.000 1.299 192 Q CA 0.738 56.520 55.803 -0.034 0.000 0.838 192 Q CB -1.593 27.113 28.738 -0.054 0.000 1.195 192 Q HN 0.596 nan 8.270 nan 0.000 0.456 193 E N 0.687 120.854 120.200 -0.055 0.000 2.077 193 E HA -0.150 4.217 4.350 0.028 0.000 0.193 193 E C 1.746 178.265 176.600 -0.136 0.000 0.989 193 E CA 1.598 57.950 56.400 -0.080 0.000 0.800 193 E CB 0.111 29.766 29.700 -0.075 0.000 0.746 193 E HN 0.428 nan 8.360 nan 0.000 0.452 194 K N 0.059 120.312 120.400 -0.246 0.000 2.002 194 K HA -0.148 4.189 4.320 0.028 0.000 0.209 194 K C 2.175 178.607 176.600 -0.280 0.000 1.048 194 K CA 1.103 57.064 56.287 -0.543 0.000 0.930 194 K CB -0.283 31.540 32.500 -1.128 0.000 0.714 194 K HN 0.075 nan 8.250 nan 0.000 0.438 195 L N 1.524 122.766 121.223 0.031 0.000 2.093 195 L HA -0.060 4.297 4.340 0.028 0.000 0.208 195 L C 1.970 178.959 176.870 0.199 0.000 1.085 195 L CA 1.313 56.355 54.840 0.336 0.000 0.755 195 L CB -0.147 42.117 42.059 0.342 0.000 0.904 195 L HN 0.124 nan 8.230 nan 0.000 0.435 196 I N -0.823 119.788 120.570 0.068 0.000 2.252 196 I HA -0.275 3.912 4.170 0.028 0.000 0.245 196 I C 2.490 178.623 176.117 0.026 0.000 1.102 196 I CA 1.207 62.526 61.300 0.031 0.000 1.385 196 I CB -0.187 37.794 38.000 -0.032 0.000 1.064 196 I HN 0.382 nan 8.210 nan 0.000 0.414 197 Q N 0.495 120.299 119.800 0.007 0.000 2.124 197 Q HA -0.281 4.076 4.340 0.028 0.000 0.202 197 Q C 2.093 178.119 176.000 0.043 0.000 0.977 197 Q CA 1.908 57.709 55.803 -0.003 0.000 0.850 197 Q CB -0.603 28.113 28.738 -0.038 0.000 0.901 197 Q HN 0.565 nan 8.270 nan 0.000 0.429 198 Y N -0.288 120.021 120.300 0.016 0.000 2.070 198 Y HA -0.303 4.263 4.550 0.027 0.000 0.280 198 Y C 2.266 178.197 175.900 0.052 0.000 1.148 198 Y CA 1.992 60.134 58.100 0.070 0.000 1.125 198 Y CB -0.801 37.777 38.460 0.196 0.000 0.975 198 Y HN 0.276 nan 8.280 nan 0.000 0.492 199 C N 0.626 119.973 119.300 0.079 0.000 2.413 199 C HA -0.230 4.247 4.460 0.028 0.000 0.276 199 C C 2.642 177.562 174.990 -0.116 0.000 1.236 199 C CA 1.582 60.571 59.018 -0.048 0.000 1.735 199 C CB -1.250 26.530 27.740 0.066 0.000 2.031 199 C HN 0.649 nan 8.230 nan 0.000 0.474 200 Q N 0.864 120.621 119.800 -0.072 0.000 2.170 200 Q HA -0.161 4.196 4.340 0.028 0.000 0.203 200 Q C 2.355 178.292 176.000 -0.104 0.000 0.976 200 Q CA 1.879 57.637 55.803 -0.076 0.000 0.858 200 Q CB -0.252 28.452 28.738 -0.057 0.000 0.907 200 Q HN 0.875 nan 8.270 nan 0.000 0.433 201 S N 0.311 115.928 115.700 -0.138 0.000 2.442 201 S HA -0.069 4.418 4.470 0.028 0.000 0.236 201 S C 1.488 175.987 174.600 -0.169 0.000 1.007 201 S CA 0.747 58.862 58.200 -0.141 0.000 0.965 201 S CB 0.098 63.214 63.200 -0.141 0.000 0.773 201 S HN 0.120 nan 8.310 nan 0.000 0.504 202 K N 0.648 120.908 120.400 -0.232 0.000 2.358 202 K HA 0.321 4.658 4.320 0.028 0.000 0.197 202 K C 1.285 177.810 176.600 -0.125 0.000 1.025 202 K CA 0.527 56.687 56.287 -0.211 0.000 1.104 202 K CB -0.076 32.233 32.500 -0.319 0.000 0.855 202 K HN 0.559 nan 8.250 nan 0.000 0.531 203 G N 2.538 111.278 108.800 -0.100 0.000 2.143 203 G HA2 -0.255 3.722 3.960 0.028 0.000 0.248 203 G HA3 -0.255 3.722 3.960 0.028 0.000 0.248 203 G C 0.179 175.050 174.900 -0.049 0.000 0.991 203 G CA 0.361 45.423 45.100 -0.062 0.000 0.689 203 G HN 0.424 nan 8.290 nan 0.000 0.522 204 I N -1.154 119.377 120.570 -0.064 0.000 2.325 204 I HA 0.695 4.882 4.170 0.028 0.000 0.291 204 I C 0.586 176.681 176.117 -0.037 0.000 1.019 204 I CA -1.317 59.956 61.300 -0.046 0.000 1.302 204 I CB 1.504 39.471 38.000 -0.055 0.000 1.401 204 I HN -0.150 nan 8.210 nan 0.000 0.485 205 V N 6.877 126.775 119.914 -0.026 0.000 2.686 205 V HA 0.185 4.322 4.120 0.028 0.000 0.295 205 V C 0.453 176.535 176.094 -0.019 0.000 1.055 205 V CA -0.399 61.885 62.300 -0.028 0.000 1.050 205 V CB 1.626 33.431 31.823 -0.031 0.000 0.984 205 V HN 0.577 nan 8.190 nan 0.000 0.482 206 V N 4.009 123.909 119.914 -0.024 0.000 2.435 206 V HA 0.374 4.511 4.120 0.028 0.000 0.290 206 V C 0.276 176.365 176.094 -0.008 0.000 1.030 206 V CA -0.352 61.938 62.300 -0.016 0.000 0.881 206 V CB 1.981 33.788 31.823 -0.027 0.000 0.983 206 V HN 0.980 nan 8.190 nan 0.000 0.445 207 T N 4.422 118.988 114.554 0.020 0.000 2.767 207 T HA 0.590 4.957 4.350 0.028 0.000 0.284 207 T C 0.157 174.885 174.700 0.046 0.000 0.973 207 T CA -0.234 61.899 62.100 0.056 0.000 0.996 207 T CB 1.403 70.343 68.868 0.119 0.000 0.927 207 T HN 0.864 nan 8.240 nan 0.000 0.456 208 A N 3.931 126.772 122.820 0.034 0.000 2.302 208 A HA 0.595 4.932 4.320 0.028 0.000 0.295 208 A C -0.337 177.329 177.584 0.136 0.000 1.235 208 A CA -0.655 51.392 52.037 0.017 0.000 0.876 208 A CB -0.340 18.648 19.000 -0.020 0.000 1.133 208 A HN 0.805 nan 8.150 nan 0.000 0.533 209 Y N 0.898 121.256 120.300 0.096 0.000 2.488 209 Y HA 0.587 5.153 4.550 0.027 0.000 0.325 209 Y C 0.537 176.553 175.900 0.193 0.000 1.204 209 Y CA -1.611 56.574 58.100 0.141 0.000 1.229 209 Y CB 0.358 38.906 38.460 0.146 0.000 1.274 209 Y HN 0.743 nan 8.280 nan 0.000 0.493 210 S N 1.695 117.722 115.700 0.544 0.000 3.550 210 S HA -0.124 4.363 4.470 0.028 0.000 0.372 210 S C -1.845 172.944 174.600 0.315 0.000 0.966 210 S CA 0.677 59.129 58.200 0.420 0.000 1.229 210 S CB -1.236 62.290 63.200 0.544 0.000 0.917 210 S HN 0.843 nan 8.310 nan 0.000 0.496 211 P HA 0.053 nan 4.420 nan 0.000 0.233 211 P C 0.770 178.165 177.300 0.158 0.000 1.167 211 P CA 0.575 63.802 63.100 0.211 0.000 0.770 211 P CB 0.044 31.836 31.700 0.153 0.000 0.837 212 L N -1.504 119.784 121.223 0.108 0.000 2.607 212 L HA 0.452 4.809 4.340 0.028 0.000 0.228 212 L C 1.649 178.521 176.870 0.003 0.000 1.123 212 L CA 0.887 55.756 54.840 0.049 0.000 0.890 212 L CB -0.908 41.176 42.059 0.043 0.000 1.103 212 L HN 0.051 nan 8.230 nan 0.000 0.468 213 G N -1.152 107.632 108.800 -0.027 0.000 2.157 213 G HA2 -0.322 3.655 3.960 0.028 0.000 0.248 213 G HA3 -0.322 3.655 3.960 0.028 0.000 0.248 213 G C 0.635 175.555 174.900 0.033 0.000 0.979 213 G CA 0.208 45.262 45.100 -0.076 0.000 0.650 213 G HN 0.258 nan 8.290 nan 0.000 0.529 214 S N 0.027 115.756 115.700 0.048 0.000 3.477 214 S HA -0.166 4.321 4.470 0.028 0.000 0.371 214 S C 0.154 174.701 174.600 -0.087 0.000 0.965 214 S CA 1.208 59.399 58.200 -0.015 0.000 1.239 214 S CB -0.359 62.879 63.200 0.063 0.000 0.918 214 S HN 0.690 nan 8.310 nan 0.000 0.498 215 P HA -0.107 nan 4.420 nan 0.000 0.223 215 P C 0.798 178.011 177.300 -0.145 0.000 1.144 215 P CA 1.497 64.563 63.100 -0.056 0.000 0.783 215 P CB -0.174 31.508 31.700 -0.030 0.000 0.771 216 D N -0.356 119.907 120.400 -0.229 0.000 2.328 216 D HA -0.051 4.606 4.640 0.028 0.000 0.221 216 D C 0.717 176.732 176.300 -0.475 0.000 1.072 216 D CA -0.241 53.576 54.000 -0.306 0.000 0.850 216 D CB -0.760 39.858 40.800 -0.304 0.000 0.922 216 D HN 0.269 nan 8.370 nan 0.000 0.516 217 R N 0.891 121.046 120.500 -0.576 0.000 2.537 217 R HA 0.091 4.448 4.340 0.028 0.000 0.281 217 R C -1.815 174.000 176.300 -0.808 0.000 0.988 217 R CA -0.775 54.773 56.100 -0.920 0.000 1.077 217 R CB -0.218 29.426 30.300 -1.093 0.000 0.932 217 R HN -0.150 nan 8.270 nan 0.000 0.409 218 P HA -0.111 nan 4.420 nan 0.000 0.225 218 P C 0.115 177.374 177.300 -0.069 0.000 1.148 218 P CA 1.005 63.956 63.100 -0.248 0.000 0.779 218 P CB -0.059 31.630 31.700 -0.019 0.000 0.780 219 W N -1.865 119.474 121.300 0.064 0.000 3.220 219 W HA 0.653 5.330 4.660 0.030 0.000 0.328 219 W C 0.162 176.727 176.519 0.076 0.000 1.205 219 W CA -0.672 56.712 57.345 0.066 0.000 1.773 219 W CB -1.225 28.282 29.460 0.078 0.000 1.086 219 W HN -0.196 nan 8.180 nan 0.000 0.622 220 A N 2.456 125.241 122.820 -0.059 0.000 2.587 220 A HA 0.206 4.543 4.320 0.028 0.000 0.233 220 A C 0.331 177.989 177.584 0.124 0.000 1.049 220 A CA 0.400 52.475 52.037 0.063 0.000 0.754 220 A CB 0.125 19.105 19.000 -0.033 0.000 0.977 220 A HN 0.402 nan 8.150 nan 0.000 0.509 221 K N 2.891 123.389 120.400 0.164 0.000 2.267 221 K HA 0.414 4.751 4.320 0.028 0.000 0.246 221 K C -1.882 174.779 176.600 0.102 0.000 0.954 221 K CA -1.953 54.411 56.287 0.129 0.000 0.824 221 K CB 1.621 34.208 32.500 0.145 0.000 1.167 221 K HN 0.364 nan 8.250 nan 0.000 0.431 222 P HA -0.232 nan 4.420 nan 0.000 0.216 222 P C 0.838 178.165 177.300 0.045 0.000 1.150 222 P CA 1.380 64.508 63.100 0.046 0.000 0.843 222 P CB 0.403 32.123 31.700 0.034 0.000 0.787 223 E N 0.119 120.353 120.200 0.057 0.000 2.268 223 E HA -0.080 4.287 4.350 0.028 0.000 0.195 223 E C 0.030 176.648 176.600 0.031 0.000 0.995 223 E CA 0.521 56.944 56.400 0.039 0.000 0.836 223 E CB -0.938 28.791 29.700 0.048 0.000 0.763 223 E HN 0.247 nan 8.360 nan 0.000 0.491 224 D N 2.195 122.649 120.400 0.090 0.000 2.455 224 D HA 0.032 4.689 4.640 0.028 0.000 0.241 224 D C -1.984 174.302 176.300 -0.023 0.000 1.138 224 D CA -0.902 53.173 54.000 0.125 0.000 0.877 224 D CB 0.337 41.332 40.800 0.324 0.000 1.187 224 D HN 0.109 nan 8.370 nan 0.000 0.451 225 P HA 0.040 nan 4.420 nan 0.000 0.270 225 P C -0.567 176.681 177.300 -0.087 0.000 1.223 225 P CA -0.390 62.531 63.100 -0.298 0.000 0.785 225 P CB 0.647 31.946 31.700 -0.669 0.000 0.923 226 S N 1.333 117.032 115.700 -0.002 0.000 2.669 226 S HA 0.250 4.737 4.470 0.028 0.000 0.315 226 S C 1.200 175.830 174.600 0.049 0.000 1.106 226 S CA -0.755 57.474 58.200 0.049 0.000 1.107 226 S CB -0.336 62.877 63.200 0.021 0.000 0.990 226 S HN 0.303 nan 8.310 nan 0.000 0.471 227 L N 4.158 125.388 121.223 0.011 0.000 2.081 227 L HA -0.136 4.221 4.340 0.028 0.000 0.212 227 L C 1.881 178.712 176.870 -0.065 0.000 1.080 227 L CA 0.992 55.748 54.840 -0.140 0.000 0.754 227 L CB -0.327 41.575 42.059 -0.262 0.000 0.893 227 L HN 0.616 nan 8.230 nan 0.000 0.433 228 L N -0.316 120.890 121.223 -0.028 0.000 2.265 228 L HA -0.143 4.214 4.340 0.028 0.000 0.215 228 L C 1.915 178.775 176.870 -0.018 0.000 1.117 228 L CA 1.598 56.427 54.840 -0.019 0.000 0.782 228 L CB -0.889 41.165 42.059 -0.009 0.000 0.914 228 L HN 0.442 nan 8.230 nan 0.000 0.441 229 E N -0.895 119.296 120.200 -0.015 0.000 2.501 229 E HA 0.041 4.408 4.350 0.028 0.000 0.200 229 E C 0.083 176.669 176.600 -0.023 0.000 1.016 229 E CA -0.211 56.178 56.400 -0.018 0.000 0.921 229 E CB 0.545 30.236 29.700 -0.016 0.000 1.034 229 E HN 0.253 nan 8.360 nan 0.000 0.468 230 D N 2.830 123.215 120.400 -0.024 0.000 2.358 230 D HA 0.018 4.675 4.640 0.028 0.000 0.258 230 D C -1.360 174.904 176.300 -0.059 0.000 1.223 230 D CA -1.944 52.032 54.000 -0.040 0.000 0.886 230 D CB 1.607 42.387 40.800 -0.033 0.000 1.120 230 D HN -0.094 nan 8.370 nan 0.000 0.482 231 P HA -0.122 nan 4.420 nan 0.000 0.218 231 P C 1.187 178.456 177.300 -0.052 0.000 1.149 231 P CA 0.867 63.935 63.100 -0.053 0.000 0.817 231 P CB 0.426 32.094 31.700 -0.054 0.000 0.785 232 R N -0.231 120.210 120.500 -0.097 0.000 2.073 232 R HA -0.049 4.308 4.340 0.028 0.000 0.234 232 R C 2.569 178.886 176.300 0.029 0.000 1.134 232 R CA 1.348 57.407 56.100 -0.067 0.000 0.952 232 R CB -0.836 29.285 30.300 -0.298 0.000 0.850 232 R HN 0.247 nan 8.270 nan 0.000 0.433 233 I N 0.722 121.294 120.570 0.003 0.000 2.353 233 I HA -0.209 3.978 4.170 0.028 0.000 0.248 233 I C 2.384 178.518 176.117 0.028 0.000 1.119 233 I CA 1.007 62.337 61.300 0.049 0.000 1.417 233 I CB -0.325 37.682 38.000 0.011 0.000 1.078 233 I HN 0.108 nan 8.210 nan 0.000 0.421 234 K N 1.249 121.651 120.400 0.003 0.000 2.103 234 K HA -0.173 4.164 4.320 0.028 0.000 0.207 234 K C 2.230 178.834 176.600 0.007 0.000 1.048 234 K CA 1.642 57.928 56.287 -0.001 0.000 0.930 234 K CB -0.163 32.329 32.500 -0.013 0.000 0.716 234 K HN 0.322 nan 8.250 nan 0.000 0.444 235 A N 1.268 124.095 122.820 0.011 0.000 1.930 235 A HA -0.117 4.220 4.320 0.028 0.000 0.217 235 A C 2.107 179.707 177.584 0.027 0.000 1.175 235 A CA 1.087 53.130 52.037 0.012 0.000 0.627 235 A CB -0.428 18.579 19.000 0.012 0.000 0.815 235 A HN 0.197 nan 8.150 nan 0.000 0.443 236 I N -0.277 120.330 120.570 0.062 0.000 2.179 236 I HA -0.273 3.914 4.170 0.028 0.000 0.242 236 I C 3.016 179.226 176.117 0.155 0.000 1.088 236 I CA 0.972 62.338 61.300 0.111 0.000 1.357 236 I CB -0.489 37.590 38.000 0.131 0.000 1.051 236 I HN 0.365 nan 8.210 nan 0.000 0.409 237 A N 1.098 123.975 122.820 0.096 0.000 1.873 237 A HA -0.275 4.062 4.320 0.028 0.000 0.218 237 A C 2.556 180.152 177.584 0.019 0.000 1.193 237 A CA 2.367 54.436 52.037 0.053 0.000 0.629 237 A CB -1.046 17.959 19.000 0.009 0.000 0.826 237 A HN 0.453 nan 8.150 nan 0.000 0.447 238 A N -0.616 122.203 122.820 -0.002 0.000 1.972 238 A HA -0.183 4.154 4.320 0.028 0.000 0.219 238 A C 2.128 179.683 177.584 -0.048 0.000 1.169 238 A CA 2.016 54.037 52.037 -0.027 0.000 0.635 238 A CB -0.469 18.516 19.000 -0.025 0.000 0.810 238 A HN 0.584 nan 8.150 nan 0.000 0.446 239 K N -1.153 119.205 120.400 -0.071 0.000 2.209 239 K HA -0.176 4.161 4.320 0.028 0.000 0.204 239 K C 1.072 177.507 176.600 -0.275 0.000 1.048 239 K CA 1.422 57.603 56.287 -0.177 0.000 0.940 239 K CB -0.195 32.159 32.500 -0.243 0.000 0.729 239 K HN 0.686 nan 8.250 nan 0.000 0.451 240 H N -0.458 118.585 119.070 -0.045 0.000 2.586 240 H HA 0.062 4.636 4.556 0.028 0.000 0.273 240 H C 0.010 175.236 175.328 -0.169 0.000 0.997 240 H CA 0.097 56.094 56.048 -0.086 0.000 1.177 240 H CB 0.074 29.780 29.762 -0.093 0.000 1.471 240 H HN 0.379 nan 8.280 nan 0.000 0.538 241 N N 1.349 120.018 118.700 -0.052 0.000 2.735 241 N HA -0.165 4.592 4.740 0.028 0.000 0.248 241 N C -0.698 174.728 175.510 -0.140 0.000 1.083 241 N CA 0.247 53.251 53.050 -0.077 0.000 0.703 241 N CB -0.168 38.285 38.487 -0.056 0.000 1.005 241 N HN 0.250 nan 8.380 nan 0.000 0.550 242 K N 0.087 120.373 120.400 -0.190 0.000 2.352 242 K HA 0.382 4.719 4.320 0.028 0.000 0.240 242 K C 0.378 176.891 176.600 -0.146 0.000 1.017 242 K CA -0.288 55.835 56.287 -0.274 0.000 0.851 242 K CB 1.506 33.626 32.500 -0.634 0.000 1.261 242 K HN 0.235 nan 8.250 nan 0.000 0.451 243 T N -2.154 112.332 114.554 -0.113 0.000 2.874 243 T HA 0.118 4.485 4.350 0.028 0.000 0.281 243 T C 1.290 175.970 174.700 -0.034 0.000 0.994 243 T CA -0.370 61.697 62.100 -0.055 0.000 1.015 243 T CB 0.893 69.743 68.868 -0.030 0.000 1.028 243 T HN 0.441 nan 8.240 nan 0.000 0.523 244 T N 1.353 115.899 114.554 -0.013 0.000 2.759 244 T HA -0.097 4.270 4.350 0.028 0.000 0.269 244 T C 2.324 177.034 174.700 0.017 0.000 1.042 244 T CA 1.550 63.652 62.100 0.003 0.000 1.140 244 T CB -0.817 68.049 68.868 -0.004 0.000 0.864 244 T HN 0.807 nan 8.240 nan 0.000 0.455 245 A N 1.234 124.063 122.820 0.016 0.000 1.933 245 A HA -0.163 4.174 4.320 0.028 0.000 0.218 245 A C 2.264 179.879 177.584 0.051 0.000 1.175 245 A CA 1.504 53.561 52.037 0.034 0.000 0.628 245 A CB -0.571 18.448 19.000 0.032 0.000 0.814 245 A HN 0.557 nan 8.150 nan 0.000 0.444 246 Q N -0.677 119.147 119.800 0.040 0.000 2.119 246 Q HA -0.069 4.288 4.340 0.028 0.000 0.201 246 Q C 2.085 178.188 176.000 0.171 0.000 0.972 246 Q CA 1.365 57.211 55.803 0.072 0.000 0.847 246 Q CB -0.277 28.460 28.738 -0.002 0.000 0.903 246 Q HN 0.474 nan 8.270 nan 0.000 0.433 247 V N 1.044 121.040 119.914 0.136 0.000 2.343 247 V HA -0.242 3.895 4.120 0.028 0.000 0.247 247 V C 2.065 178.247 176.094 0.146 0.000 1.051 247 V CA 1.525 63.933 62.300 0.179 0.000 1.036 247 V CB -0.354 31.532 31.823 0.106 0.000 0.654 247 V HN 0.362 nan 8.190 nan 0.000 0.451 248 L N -0.939 120.351 121.223 0.111 0.000 2.275 248 L HA -0.108 4.249 4.340 0.028 0.000 0.215 248 L C 2.162 179.126 176.870 0.157 0.000 1.119 248 L CA 1.291 56.217 54.840 0.143 0.000 0.790 248 L CB -0.342 41.772 42.059 0.092 0.000 0.919 248 L HN 0.305 nan 8.230 nan 0.000 0.443 249 I N -0.848 119.780 120.570 0.098 0.000 2.400 249 I HA -0.169 4.018 4.170 0.028 0.000 0.248 249 I C 2.683 178.783 176.117 -0.028 0.000 1.109 249 I CA 0.502 61.823 61.300 0.035 0.000 1.425 249 I CB -0.078 37.925 38.000 0.005 0.000 1.094 249 I HN 0.124 nan 8.210 nan 0.000 0.425 250 R N 1.073 121.559 120.500 -0.023 0.000 2.115 250 R HA -0.202 4.155 4.340 0.028 0.000 0.230 250 R C 2.183 178.439 176.300 -0.074 0.000 1.111 250 R CA 1.407 57.411 56.100 -0.159 0.000 0.976 250 R CB -0.670 29.458 30.300 -0.285 0.000 0.870 250 R HN 0.246 nan 8.270 nan 0.000 0.445 251 F N 2.477 122.363 119.950 -0.108 0.000 2.025 251 F HA -0.084 4.460 4.527 0.029 0.000 0.297 251 F C -1.048 174.703 175.800 -0.083 0.000 1.132 251 F CA 1.218 59.167 58.000 -0.085 0.000 1.191 251 F CB -1.281 37.699 39.000 -0.034 0.000 0.963 251 F HN 0.071 nan 8.300 nan 0.000 0.481 252 P HA -0.208 nan 4.420 nan 0.000 0.218 252 P C 2.001 179.154 177.300 -0.246 0.000 1.148 252 P CA 2.064 64.927 63.100 -0.397 0.000 0.822 252 P CB -0.445 31.117 31.700 -0.229 0.000 0.784 253 M N -0.682 118.805 119.600 -0.188 0.000 2.149 253 M HA -0.172 4.325 4.480 0.028 0.000 0.261 253 M C 2.175 178.376 176.300 -0.164 0.000 1.064 253 M CA 1.801 56.998 55.300 -0.171 0.000 1.102 253 M CB -0.841 31.626 32.600 -0.222 0.000 1.369 253 M HN -0.005 nan 8.290 nan 0.000 0.408 254 Q N -0.249 119.447 119.800 -0.174 0.000 2.444 254 Q HA 0.010 4.367 4.340 0.028 0.000 0.206 254 Q C 1.030 176.951 176.000 -0.132 0.000 0.948 254 Q CA 0.367 56.087 55.803 -0.138 0.000 0.946 254 Q CB 0.240 28.910 28.738 -0.114 0.000 1.027 254 Q HN 0.482 nan 8.270 nan 0.000 0.513 255 R N 0.509 120.899 120.500 -0.184 0.000 2.388 255 R HA 0.131 4.488 4.340 0.028 0.000 0.247 255 R C -0.204 176.017 176.300 -0.132 0.000 0.931 255 R CA -0.110 55.888 56.100 -0.170 0.000 1.082 255 R CB 0.317 30.467 30.300 -0.251 0.000 1.135 255 R HN 0.127 nan 8.270 nan 0.000 0.525 256 N N 0.750 119.381 118.700 -0.115 0.000 2.776 256 N HA -0.155 4.602 4.740 0.028 0.000 0.249 256 N C -0.835 174.623 175.510 -0.087 0.000 1.111 256 N CA 0.883 53.880 53.050 -0.088 0.000 0.711 256 N CB -1.308 37.136 38.487 -0.073 0.000 1.065 256 N HN 0.254 nan 8.380 nan 0.000 0.556 257 L N -0.264 120.896 121.223 -0.106 0.000 2.352 257 L HA 0.610 4.967 4.340 0.028 0.000 0.269 257 L C 0.942 177.775 176.870 -0.061 0.000 1.034 257 L CA -1.086 53.701 54.840 -0.088 0.000 0.806 257 L CB 1.304 43.292 42.059 -0.119 0.000 1.244 257 L HN -0.267 nan 8.230 nan 0.000 0.447 258 V N 1.844 121.742 119.914 -0.025 0.000 2.607 258 V HA 0.441 4.578 4.120 0.028 0.000 0.289 258 V C -0.068 176.047 176.094 0.035 0.000 1.053 258 V CA -0.439 61.875 62.300 0.023 0.000 0.996 258 V CB 1.975 33.837 31.823 0.065 0.000 0.995 258 V HN 0.486 nan 8.190 nan 0.000 0.476 259 V N 6.278 126.219 119.914 0.044 0.000 2.888 259 V HA 0.612 4.749 4.120 0.028 0.000 0.309 259 V C -0.594 175.532 176.094 0.054 0.000 1.114 259 V CA -0.560 61.767 62.300 0.045 0.000 0.940 259 V CB 2.093 33.920 31.823 0.007 0.000 1.021 259 V HN 0.799 nan 8.190 nan 0.000 0.426 260 I N 4.274 124.896 120.570 0.086 0.000 2.954 260 I HA 0.534 4.721 4.170 0.028 0.000 0.312 260 I C -2.575 173.614 176.117 0.120 0.000 1.391 260 I CA -1.765 59.579 61.300 0.073 0.000 0.906 260 I CB 1.280 39.319 38.000 0.065 0.000 2.079 260 I HN 0.372 nan 8.210 nan 0.000 0.618 261 P HA -0.007 nan 4.420 nan 0.000 0.265 261 P C -0.597 176.768 177.300 0.110 0.000 1.193 261 P CA 0.141 63.318 63.100 0.127 0.000 0.765 261 P CB 1.247 33.026 31.700 0.131 0.000 0.823 262 K N 2.219 122.660 120.400 0.069 0.000 2.156 262 K HA 0.454 4.791 4.320 0.028 0.000 0.271 262 K C -0.834 175.762 176.600 -0.006 0.000 0.995 262 K CA -0.358 55.940 56.287 0.018 0.000 0.890 262 K CB 0.978 33.469 32.500 -0.014 0.000 1.073 262 K HN 0.499 nan 8.250 nan 0.000 0.454 263 S N 2.096 117.778 115.700 -0.030 0.000 2.550 263 S HA 0.355 4.842 4.470 0.028 0.000 0.270 263 S C -0.196 174.367 174.600 -0.063 0.000 1.145 263 S CA -0.496 57.680 58.200 -0.040 0.000 0.852 263 S CB 1.238 64.434 63.200 -0.006 0.000 1.119 263 S HN 0.425 nan 8.310 nan 0.000 0.465 264 V N 0.527 120.405 119.914 -0.060 0.000 3.528 264 V HA 0.430 4.567 4.120 0.028 0.000 0.294 264 V C 0.395 176.462 176.094 -0.045 0.000 1.404 264 V CA 0.021 62.286 62.300 -0.059 0.000 1.065 264 V CB -0.031 31.757 31.823 -0.059 0.000 0.904 264 V HN 0.720 nan 8.190 nan 0.000 0.435 265 T N 3.798 118.331 114.554 -0.035 0.000 2.723 265 T HA 0.314 4.681 4.350 0.028 0.000 0.297 265 T C -1.671 173.023 174.700 -0.012 0.000 0.925 265 T CA -0.541 61.546 62.100 -0.021 0.000 1.030 265 T CB 1.457 70.316 68.868 -0.015 0.000 0.905 265 T HN 0.232 nan 8.240 nan 0.000 0.502 266 P HA -0.154 nan 4.420 nan 0.000 0.217 266 P C 1.567 178.879 177.300 0.020 0.000 1.148 266 P CA 0.852 63.950 63.100 -0.003 0.000 0.828 266 P CB 0.256 31.953 31.700 -0.005 0.000 0.783 267 E N -0.242 119.970 120.200 0.020 0.000 2.152 267 E HA -0.108 4.259 4.350 0.028 0.000 0.192 267 E C 1.922 178.551 176.600 0.049 0.000 0.983 267 E CA 1.018 57.437 56.400 0.032 0.000 0.818 267 E CB -0.759 28.954 29.700 0.020 0.000 0.758 267 E HN 0.353 nan 8.360 nan 0.000 0.467 268 R N 0.467 120.993 120.500 0.043 0.000 2.093 268 R HA 0.155 4.512 4.340 0.028 0.000 0.224 268 R C 2.673 179.036 176.300 0.105 0.000 1.101 268 R CA 0.696 56.831 56.100 0.060 0.000 0.979 268 R CB -0.315 30.006 30.300 0.035 0.000 0.877 268 R HN 0.141 nan 8.270 nan 0.000 0.441 269 I N 0.911 121.536 120.570 0.091 0.000 2.151 269 I HA -0.321 3.866 4.170 0.028 0.000 0.243 269 I C 2.602 178.901 176.117 0.303 0.000 1.080 269 I CA 1.587 62.973 61.300 0.144 0.000 1.339 269 I CB -0.478 37.517 38.000 -0.009 0.000 1.039 269 I HN 0.203 nan 8.210 nan 0.000 0.409 270 A N 0.239 123.178 122.820 0.197 0.000 1.873 270 A HA -0.243 4.094 4.320 0.028 0.000 0.215 270 A C 2.340 180.053 177.584 0.215 0.000 1.186 270 A CA 1.742 53.903 52.037 0.207 0.000 0.616 270 A CB -0.662 18.411 19.000 0.121 0.000 0.823 270 A HN 0.512 nan 8.150 nan 0.000 0.442 271 E N 0.057 120.350 120.200 0.155 0.000 2.085 271 E HA -0.254 4.113 4.350 0.028 0.000 0.194 271 E C 1.488 178.172 176.600 0.140 0.000 0.994 271 E CA 1.511 57.983 56.400 0.120 0.000 0.801 271 E CB -0.183 29.562 29.700 0.075 0.000 0.743 271 E HN 0.527 nan 8.360 nan 0.000 0.453 272 N N -0.264 118.548 118.700 0.187 0.000 2.381 272 N HA -0.125 4.632 4.740 0.028 0.000 0.182 272 N C 1.220 176.826 175.510 0.159 0.000 1.025 272 N CA 0.662 53.818 53.050 0.178 0.000 0.888 272 N CB -0.284 38.346 38.487 0.239 0.000 0.965 272 N HN 0.218 nan 8.380 nan 0.000 0.438 273 F N 1.114 121.092 119.950 0.047 0.000 2.615 273 F HA 0.154 4.698 4.527 0.028 0.000 0.297 273 F C 0.821 176.660 175.800 0.066 0.000 1.124 273 F CA 0.337 58.304 58.000 -0.056 0.000 1.451 273 F CB 0.269 39.186 39.000 -0.139 0.000 1.103 273 F HN -0.220 nan 8.300 nan 0.000 0.569 274 K N 0.873 121.369 120.400 0.161 0.000 3.006 274 K HA 0.117 4.454 4.320 0.028 0.000 0.265 274 K C 0.369 176.999 176.600 0.049 0.000 1.279 274 K CA 0.035 56.400 56.287 0.131 0.000 1.229 274 K CB -0.133 32.444 32.500 0.129 0.000 1.555 274 K HN 0.189 nan 8.250 nan 0.000 0.300 275 V N -2.645 117.184 119.914 -0.141 0.000 3.070 275 V HA 0.242 4.379 4.120 0.028 0.000 0.345 275 V C 0.309 176.092 176.094 -0.518 0.000 1.403 275 V CA -0.288 61.896 62.300 -0.194 0.000 1.155 275 V CB -0.535 31.099 31.823 -0.315 0.000 1.140 275 V HN 0.222 nan 8.190 nan 0.000 0.505 276 F N 2.024 121.930 119.950 -0.074 0.000 2.678 276 F HA 0.327 4.871 4.527 0.028 0.000 0.305 276 F C 1.622 177.406 175.800 -0.027 0.000 1.090 276 F CA 0.161 58.096 58.000 -0.108 0.000 1.272 276 F CB 0.516 39.426 39.000 -0.150 0.000 1.060 276 F HN 0.386 nan 8.300 nan 0.000 0.576 277 D N -0.208 120.300 120.400 0.179 0.000 2.395 277 D HA 0.078 4.735 4.640 0.028 0.000 0.213 277 D C 0.092 176.533 176.300 0.236 0.000 1.110 277 D CA 0.100 54.208 54.000 0.181 0.000 0.835 277 D CB -0.366 40.533 40.800 0.165 0.000 0.965 277 D HN 0.196 nan 8.370 nan 0.000 0.505 278 F N -1.184 118.744 119.950 -0.036 0.000 2.713 278 F HA 0.682 5.226 4.527 0.028 0.000 0.311 278 F C -1.741 173.996 175.800 -0.104 0.000 1.141 278 F CA -1.226 56.742 58.000 -0.053 0.000 0.939 278 F CB 1.282 40.245 39.000 -0.062 0.000 1.325 278 F HN -0.241 nan 8.300 nan 0.000 0.453 279 E N 2.222 122.206 120.200 -0.361 0.000 2.266 279 E HA 0.527 4.894 4.350 0.028 0.000 0.268 279 E C -1.400 174.948 176.600 -0.419 0.000 0.879 279 E CA -1.020 55.089 56.400 -0.485 0.000 0.762 279 E CB 2.427 32.017 29.700 -0.183 0.000 1.199 279 E HN 0.756 nan 8.360 nan 0.000 0.422 280 L N 2.423 123.372 121.223 -0.457 0.000 2.397 280 L HA 0.159 4.516 4.340 0.028 0.000 0.271 280 L C 0.819 177.662 176.870 -0.045 0.000 1.148 280 L CA -0.090 54.607 54.840 -0.238 0.000 0.825 280 L CB 0.943 42.917 42.059 -0.142 0.000 1.117 280 L HN 0.565 nan 8.230 nan 0.000 0.456 281 S N 1.026 116.784 115.700 0.096 0.000 2.624 281 S HA 0.090 4.577 4.470 0.028 0.000 0.263 281 S C 1.122 175.741 174.600 0.033 0.000 1.287 281 S CA -0.333 57.909 58.200 0.070 0.000 0.990 281 S CB 1.553 64.814 63.200 0.103 0.000 0.950 281 S HN 0.602 nan 8.310 nan 0.000 0.561 282 S N -0.122 115.589 115.700 0.019 0.000 2.383 282 S HA -0.163 4.324 4.470 0.028 0.000 0.229 282 S C 1.938 176.543 174.600 0.009 0.000 1.030 282 S CA 1.634 59.839 58.200 0.009 0.000 1.002 282 S CB -0.615 62.586 63.200 0.003 0.000 0.829 282 S HN 0.811 nan 8.310 nan 0.000 0.467 283 Q N 0.304 120.111 119.800 0.012 0.000 2.083 283 Q HA -0.128 4.229 4.340 0.028 0.000 0.198 283 Q C 1.382 177.376 176.000 -0.010 0.000 0.969 283 Q CA 1.414 57.218 55.803 0.001 0.000 0.838 283 Q CB -0.139 28.603 28.738 0.006 0.000 0.900 283 Q HN 0.392 nan 8.270 nan 0.000 0.436 284 D N 0.261 120.669 120.400 0.015 0.000 2.157 284 D HA -0.239 4.418 4.640 0.028 0.000 0.191 284 D C 1.846 178.108 176.300 -0.062 0.000 1.004 284 D CA 1.452 55.457 54.000 0.008 0.000 0.854 284 D CB -0.115 40.741 40.800 0.093 0.000 0.936 284 D HN 0.336 nan 8.370 nan 0.000 0.446 285 M N 0.189 119.782 119.600 -0.011 0.000 2.099 285 M HA -0.079 4.418 4.480 0.028 0.000 0.262 285 M C 2.287 178.585 176.300 -0.003 0.000 1.067 285 M CA 1.163 56.488 55.300 0.042 0.000 1.124 285 M CB -1.251 31.406 32.600 0.094 0.000 1.353 285 M HN -0.030 nan 8.290 nan 0.000 0.410 286 T N 0.431 114.967 114.554 -0.030 0.000 2.746 286 T HA -0.105 4.262 4.350 0.028 0.000 0.267 286 T C 1.857 176.470 174.700 -0.146 0.000 1.039 286 T CA 1.863 63.932 62.100 -0.052 0.000 1.142 286 T CB -0.388 68.458 68.868 -0.036 0.000 0.866 286 T HN 0.385 nan 8.240 nan 0.000 0.444 287 T N 2.611 117.048 114.554 -0.196 0.000 2.652 287 T HA -0.070 4.297 4.350 0.028 0.000 0.267 287 T C 1.873 176.107 174.700 -0.777 0.000 1.039 287 T CA 0.792 62.684 62.100 -0.348 0.000 1.153 287 T CB -0.453 68.287 68.868 -0.213 0.000 0.863 287 T HN 0.050 nan 8.240 nan 0.000 0.428 288 L N 0.806 121.608 121.223 -0.702 0.000 2.013 288 L HA -0.015 4.342 4.340 0.028 0.000 0.212 288 L C 2.369 178.876 176.870 -0.605 0.000 1.073 288 L CA 1.498 55.811 54.840 -0.878 0.000 0.753 288 L CB -1.282 40.102 42.059 -1.124 0.000 0.890 288 L HN 0.317 nan 8.230 nan 0.000 0.432 289 L N -0.828 120.241 121.223 -0.257 0.000 2.131 289 L HA -0.206 4.151 4.340 0.028 0.000 0.210 289 L C 2.536 179.382 176.870 -0.039 0.000 1.092 289 L CA 1.388 56.236 54.840 0.014 0.000 0.759 289 L CB -0.540 41.564 42.059 0.075 0.000 0.903 289 L HN 0.437 nan 8.230 nan 0.000 0.435 290 S N -1.102 114.487 115.700 -0.186 0.000 2.507 290 S HA -0.157 4.330 4.470 0.028 0.000 0.235 290 S C 1.556 176.207 174.600 0.086 0.000 0.988 290 S CA 0.476 58.625 58.200 -0.085 0.000 0.944 290 S CB -0.394 62.733 63.200 -0.121 0.000 0.762 290 S HN 0.402 nan 8.310 nan 0.000 0.526 291 Y N 1.950 122.295 120.300 0.075 0.000 2.502 291 Y HA 0.390 4.957 4.550 0.028 0.000 0.295 291 Y C 0.895 176.926 175.900 0.220 0.000 1.193 291 Y CA -1.672 56.515 58.100 0.144 0.000 1.295 291 Y CB -1.650 36.918 38.460 0.180 0.000 1.059 291 Y HN 0.324 nan 8.280 nan 0.000 0.514 292 N N 1.701 120.576 118.700 0.290 0.000 2.412 292 N HA -0.065 4.691 4.740 0.028 0.000 0.258 292 N C 0.853 176.491 175.510 0.215 0.000 1.236 292 N CA 0.367 53.574 53.050 0.263 0.000 0.882 292 N CB 0.552 39.139 38.487 0.168 0.000 1.066 292 N HN 0.058 nan 8.380 nan 0.000 0.465 293 R N 2.117 122.761 120.500 0.241 0.000 2.476 293 R HA 0.186 4.543 4.340 0.028 0.000 0.276 293 R C -0.270 176.152 176.300 0.205 0.000 0.941 293 R CA -0.305 55.891 56.100 0.160 0.000 1.088 293 R CB -0.463 29.867 30.300 0.049 0.000 1.216 293 R HN 0.637 nan 8.270 nan 0.000 0.533 294 N N 0.638 119.471 118.700 0.221 0.000 2.721 294 N HA -0.209 4.548 4.740 0.028 0.000 0.249 294 N C -0.990 174.668 175.510 0.248 0.000 1.072 294 N CA 0.908 54.068 53.050 0.184 0.000 0.710 294 N CB -1.439 37.127 38.487 0.132 0.000 0.993 294 N HN 0.382 nan 8.380 nan 0.000 0.547 295 W N 2.041 123.423 121.300 0.136 0.000 2.311 295 W HA 0.348 5.026 4.660 0.031 0.000 0.317 295 W C 0.461 177.125 176.519 0.242 0.000 1.065 295 W CA -0.819 56.631 57.345 0.175 0.000 1.364 295 W CB 0.398 29.971 29.460 0.189 0.000 1.233 295 W HN 0.002 nan 8.180 nan 0.000 0.409 296 R N 5.349 125.749 120.500 -0.168 0.000 2.294 296 R HA 0.312 4.669 4.340 0.028 0.000 0.319 296 R C 0.632 176.696 176.300 -0.393 0.000 0.984 296 R CA -0.046 55.907 56.100 -0.246 0.000 0.861 296 R CB 1.392 31.549 30.300 -0.238 0.000 1.104 296 R HN 0.585 nan 8.270 nan 0.000 0.451 297 V N 1.444 121.180 119.914 -0.296 0.000 3.431 297 V HA 0.210 4.347 4.120 0.028 0.000 0.253 297 V C 0.384 176.707 176.094 0.381 0.000 1.184 297 V CA 0.096 62.326 62.300 -0.117 0.000 1.104 297 V CB 0.438 32.135 31.823 -0.209 0.000 0.799 297 V HN 0.646 nan 8.190 nan 0.000 0.462 298 C N 2.368 121.894 119.300 0.376 0.000 2.258 298 C HA 0.902 5.379 4.460 0.028 0.000 0.321 298 C C 0.356 175.642 174.990 0.493 0.000 1.168 298 C CA 0.381 59.768 59.018 0.616 0.000 1.531 298 C CB -1.076 27.147 27.740 0.806 0.000 2.095 298 C HN 1.000 nan 8.230 nan 0.000 0.449 299 A N 4.642 127.610 122.820 0.247 0.000 2.483 299 A HA 0.819 5.156 4.320 0.028 0.000 0.294 299 A C -2.213 175.260 177.584 -0.184 0.000 1.077 299 A CA -0.496 51.648 52.037 0.179 0.000 0.633 299 A CB 0.791 19.979 19.000 0.313 0.000 1.318 299 A HN 0.996 nan 8.150 nan 0.000 0.455 300 L N 0.621 121.786 121.223 -0.096 0.000 2.516 300 L HA 0.407 4.764 4.340 0.028 0.000 0.267 300 L C 0.589 177.393 176.870 -0.110 0.000 0.957 300 L CA -0.616 54.089 54.840 -0.225 0.000 0.860 300 L CB 1.768 43.668 42.059 -0.265 0.000 1.265 300 L HN 0.877 nan 8.230 nan 0.000 0.403 301 L N 1.840 122.976 121.223 -0.144 0.000 2.042 301 L HA -0.133 4.224 4.340 0.028 0.000 0.210 301 L C 1.609 178.402 176.870 -0.129 0.000 1.076 301 L CA 2.141 56.909 54.840 -0.120 0.000 0.749 301 L CB 0.038 42.035 42.059 -0.104 0.000 0.893 301 L HN 0.891 nan 8.230 nan 0.000 0.432 302 S N -1.176 114.445 115.700 -0.132 0.000 2.493 302 S HA -0.172 4.315 4.470 0.028 0.000 0.243 302 S C 1.546 176.073 174.600 -0.122 0.000 0.991 302 S CA 1.121 59.246 58.200 -0.124 0.000 0.957 302 S CB -0.454 62.666 63.200 -0.132 0.000 0.756 302 S HN 0.588 nan 8.310 nan 0.000 0.521 303 C N 1.327 120.566 119.300 -0.102 0.000 3.183 303 C HA 0.156 4.633 4.460 0.028 0.000 0.285 303 C C 2.577 177.514 174.990 -0.088 0.000 1.313 303 C CA -0.008 58.985 59.018 -0.042 0.000 1.711 303 C CB -1.325 26.444 27.740 0.049 0.000 2.135 303 C HN 0.760 nan 8.230 nan 0.000 0.651 304 T N -1.625 112.726 114.554 -0.339 0.000 2.929 304 T HA -0.107 4.260 4.350 0.028 0.000 0.271 304 T C 1.459 176.008 174.700 -0.252 0.000 1.085 304 T CA 1.794 63.460 62.100 -0.725 0.000 1.125 304 T CB -0.271 68.316 68.868 -0.468 0.000 0.874 304 T HN 0.404 nan 8.240 nan 0.000 0.494 305 S N -0.034 115.612 115.700 -0.090 0.000 2.556 305 S HA 0.120 4.607 4.470 0.028 0.000 0.216 305 S C 0.518 175.157 174.600 0.065 0.000 0.970 305 S CA -0.579 57.618 58.200 -0.005 0.000 0.912 305 S CB -0.389 62.784 63.200 -0.045 0.000 0.790 305 S HN 0.642 nan 8.310 nan 0.000 0.504 306 H N 3.222 122.301 119.070 0.015 0.000 2.848 306 H HA 0.042 4.614 4.556 0.026 0.000 0.341 306 H C 1.427 176.797 175.328 0.070 0.000 1.060 306 H CA 0.709 56.780 56.048 0.039 0.000 1.444 306 H CB 0.721 30.524 29.762 0.069 0.000 1.446 306 H HN 0.272 nan 8.280 nan 0.000 0.583 307 K N 3.282 123.680 120.400 -0.004 0.000 2.228 307 K HA -0.170 4.167 4.320 0.028 0.000 0.205 307 K C -0.078 176.586 176.600 0.107 0.000 1.045 307 K CA 2.040 58.344 56.287 0.027 0.000 0.931 307 K CB 0.249 32.709 32.500 -0.067 0.000 0.727 307 K HN 0.462 nan 8.250 nan 0.000 0.458 308 D N -0.214 120.316 120.400 0.217 0.000 2.462 308 D HA 0.001 4.658 4.640 0.028 0.000 0.221 308 D C -0.748 175.540 176.300 -0.020 0.000 1.173 308 D CA -0.409 53.645 54.000 0.089 0.000 0.831 308 D CB -0.081 40.763 40.800 0.073 0.000 1.001 308 D HN 0.208 nan 8.370 nan 0.000 0.499 309 Y N 3.800 124.051 120.300 -0.081 0.000 2.729 309 Y HA 0.024 4.589 4.550 0.025 0.000 0.331 309 Y C -1.274 174.365 175.900 -0.434 0.000 1.208 309 Y CA -1.004 56.929 58.100 -0.279 0.000 1.521 309 Y CB 1.005 39.300 38.460 -0.275 0.000 1.233 309 Y HN -0.064 nan 8.280 nan 0.000 0.539 310 P HA -0.050 nan 4.420 nan 0.000 0.245 310 P C -0.009 176.903 177.300 -0.647 0.000 1.206 310 P CA 0.896 63.492 63.100 -0.840 0.000 0.781 310 P CB 0.138 31.238 31.700 -1.000 0.000 0.994 311 F N -1.246 118.357 119.950 -0.578 0.000 2.647 311 F HA 0.229 4.776 4.527 0.034 0.000 0.300 311 F C 2.001 177.852 175.800 0.085 0.000 1.106 311 F CA -0.556 57.339 58.000 -0.175 0.000 1.313 311 F CB -0.823 38.088 39.000 -0.147 0.000 1.007 311 F HN -0.028 nan 8.300 nan 0.000 0.536 312 H N -0.398 118.879 119.070 0.345 0.000 2.436 312 H HA 0.069 4.641 4.556 0.026 0.000 0.294 312 H C 0.716 176.137 175.328 0.154 0.000 1.048 312 H CA 0.566 56.759 56.048 0.240 0.000 1.353 312 H CB -0.022 29.848 29.762 0.179 0.000 1.414 312 H HN 0.139 nan 8.280 nan 0.000 0.536 313 E N 1.030 121.357 120.200 0.211 0.000 2.392 313 E HA 0.003 4.370 4.350 0.028 0.000 0.259 313 E C 1.410 178.109 176.600 0.165 0.000 1.108 313 E CA -0.046 56.427 56.400 0.121 0.000 0.916 313 E CB 0.793 30.487 29.700 -0.011 0.000 0.989 313 E HN 0.227 nan 8.360 nan 0.000 0.432 314 E N 0.663 120.970 120.200 0.178 0.000 2.118 314 E HA -0.114 4.253 4.350 0.028 0.000 0.195 314 E C 0.348 177.169 176.600 0.369 0.000 0.992 314 E CA 1.266 57.824 56.400 0.264 0.000 0.804 314 E CB -0.089 29.810 29.700 0.332 0.000 0.741 314 E HN 0.437 nan 8.360 nan 0.000 0.458 315 F N 0.000 120.041 119.950 0.151 0.000 2.286 315 F HA 0.000 4.546 4.527 0.031 0.000 0.279 315 F CA 0.000 58.094 58.000 0.157 0.000 1.383 315 F CB 0.000 39.050 39.000 0.084 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574