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 2v7n_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSLSPGERAT LScRASQXXS VSSXXXXXNY LAWYQQKPGQ DATA SEQUENCE APRLLIYDXX XXXXXXSSSR ATGVPARFSG SGSGXXTDFT LTISSLEPED DATA SEQUENCE FAVYYcHQYS DXXXXXXXXX XXXXXXXXXX XXXXISPTFG QGTKVEIKRT DATA SEQUENCE VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK VDNALQSGNS DATA SEQUENCE QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ GLSSPVTKSF DATA SEQUENCE NR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.008 54.000 0.012 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 1.891 122.465 120.570 0.006 0.000 2.337 2 I HA 0.230 4.400 4.170 0.000 0.000 0.291 2 I C 0.155 176.282 176.117 0.015 0.000 1.046 2 I CA -0.745 60.558 61.300 0.006 0.000 1.324 2 I CB 0.884 38.877 38.000 -0.011 0.000 1.409 2 I HN 0.063 nan 8.210 nan 0.000 0.494 3 V N 8.085 128.015 119.914 0.028 0.000 2.488 3 V HA 0.224 4.344 4.120 0.000 0.000 0.277 3 V C 0.282 176.404 176.094 0.047 0.000 1.046 3 V CA -0.303 62.022 62.300 0.041 0.000 0.986 3 V CB 1.144 32.993 31.823 0.044 0.000 0.989 3 V HN 0.471 nan 8.190 nan 0.000 0.475 4 L N 4.803 126.059 121.223 0.055 0.000 2.287 4 L HA 0.526 4.866 4.340 0.000 0.000 0.287 4 L C 0.112 177.034 176.870 0.087 0.000 1.022 4 L CA -0.098 54.778 54.840 0.060 0.000 0.814 4 L CB 1.777 43.855 42.059 0.032 0.000 1.217 4 L HN 0.567 nan 8.230 nan 0.000 0.420 5 T N 2.789 117.399 114.554 0.094 0.000 2.791 5 T HA 0.348 4.698 4.350 0.000 0.000 0.288 5 T C -0.358 174.417 174.700 0.125 0.000 0.999 5 T CA -0.541 61.620 62.100 0.103 0.000 0.952 5 T CB 1.345 70.265 68.868 0.087 0.000 0.938 5 T HN 0.478 nan 8.240 nan 0.000 0.444 6 Q N 1.589 121.472 119.800 0.138 0.000 2.230 6 Q HA 0.693 5.033 4.340 0.000 0.000 0.248 6 Q C -0.558 175.529 176.000 0.146 0.000 0.915 6 Q CA -0.617 55.289 55.803 0.171 0.000 0.900 6 Q CB 1.557 30.412 28.738 0.195 0.000 1.229 6 Q HN 0.503 nan 8.270 nan 0.000 0.439 7 S N 1.899 117.691 115.700 0.155 0.000 2.540 7 S HA 0.558 5.028 4.470 0.000 0.000 0.275 7 S C -2.521 172.146 174.600 0.112 0.000 1.123 7 S CA -1.039 57.231 58.200 0.117 0.000 0.907 7 S CB 1.833 65.091 63.200 0.098 0.000 1.081 7 S HN 0.456 nan 8.310 nan 0.000 0.476 8 P HA 0.370 nan 4.420 nan 0.000 0.279 8 P C 0.423 177.775 177.300 0.086 0.000 1.276 8 P CA -0.422 62.725 63.100 0.078 0.000 0.801 8 P CB 0.624 32.362 31.700 0.063 0.000 1.127 9 A N 0.571 123.436 122.820 0.075 0.000 1.908 9 A HA -0.021 4.299 4.320 0.000 0.000 0.218 9 A C 0.935 178.567 177.584 0.080 0.000 1.181 9 A CA 1.690 53.772 52.037 0.075 0.000 0.627 9 A CB -1.221 17.815 19.000 0.061 0.000 0.818 9 A HN 0.629 nan 8.150 nan 0.000 0.445 10 T N -0.398 114.203 114.554 0.080 0.000 2.886 10 T HA 0.550 4.900 4.350 0.000 0.000 0.292 10 T C -1.437 173.324 174.700 0.101 0.000 1.012 10 T CA -0.436 61.722 62.100 0.097 0.000 0.982 10 T CB 1.674 70.594 68.868 0.086 0.000 1.018 10 T HN 0.029 nan 8.240 nan 0.000 0.451 11 L N 2.582 123.880 121.223 0.125 0.000 2.313 11 L HA 0.627 4.967 4.340 0.000 0.000 0.283 11 L C -0.227 176.748 176.870 0.175 0.000 1.013 11 L CA -0.340 54.574 54.840 0.123 0.000 0.816 11 L CB 1.679 43.796 42.059 0.096 0.000 1.236 11 L HN 0.644 nan 8.230 nan 0.000 0.419 12 S N 5.724 121.522 115.700 0.163 0.000 2.498 12 S HA 0.823 5.293 4.470 0.000 0.000 0.324 12 S C -0.425 174.283 174.600 0.180 0.000 1.071 12 S CA -0.414 57.908 58.200 0.202 0.000 1.113 12 S CB 0.570 63.898 63.200 0.213 0.000 0.976 12 S HN 0.421 nan 8.310 nan 0.000 0.462 13 L N 1.226 122.583 121.223 0.224 0.000 2.397 13 L HA 0.623 4.963 4.340 0.000 0.000 0.251 13 L C -0.278 176.722 176.870 0.217 0.000 1.064 13 L CA -0.889 54.070 54.840 0.199 0.000 0.859 13 L CB 2.124 44.297 42.059 0.190 0.000 1.468 13 L HN 0.402 nan 8.230 nan 0.000 0.411 14 S N -0.126 115.675 115.700 0.167 0.000 2.638 14 S HA 0.561 5.031 4.470 0.000 0.000 0.298 14 S C -2.627 172.119 174.600 0.243 0.000 1.111 14 S CA -1.246 57.042 58.200 0.147 0.000 1.027 14 S CB 1.490 64.722 63.200 0.055 0.000 1.064 14 S HN 0.296 nan 8.310 nan 0.000 0.525 15 P HA 0.207 nan 4.420 nan 0.000 0.265 15 P C 0.935 178.281 177.300 0.076 0.000 1.193 15 P CA 0.992 64.212 63.100 0.200 0.000 0.765 15 P CB 0.136 31.936 31.700 0.168 0.000 0.823 16 G N 1.287 110.099 108.800 0.020 0.000 2.217 16 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 16 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 16 G C 0.126 175.012 174.900 -0.023 0.000 0.990 16 G CA -0.238 44.854 45.100 -0.013 0.000 0.627 16 G HN 0.553 nan 8.290 nan 0.000 0.522 17 E N 0.223 120.419 120.200 -0.006 0.000 2.349 17 E HA 0.446 4.796 4.350 0.000 0.000 0.262 17 E C 0.601 177.162 176.600 -0.066 0.000 1.088 17 E CA -0.775 55.614 56.400 -0.019 0.000 0.899 17 E CB 0.899 30.608 29.700 0.016 0.000 1.044 17 E HN 0.383 nan 8.360 nan 0.000 0.420 18 R N 0.730 121.188 120.500 -0.070 0.000 2.390 18 R HA 0.437 4.777 4.340 0.000 0.000 0.291 18 R C -1.252 174.985 176.300 -0.105 0.000 1.070 18 R CA -0.166 55.872 56.100 -0.105 0.000 1.014 18 R CB 0.790 31.038 30.300 -0.087 0.000 1.007 18 R HN 0.458 nan 8.270 nan 0.000 0.466 19 A N 2.970 125.695 122.820 -0.158 0.000 2.342 19 A HA 0.506 4.827 4.320 0.000 0.000 0.323 19 A C -0.996 176.484 177.584 -0.172 0.000 1.125 19 A CA -0.638 51.306 52.037 -0.155 0.000 0.785 19 A CB 1.956 20.831 19.000 -0.209 0.000 1.221 19 A HN 0.722 nan 8.150 nan 0.000 0.463 20 T N 3.065 117.543 114.554 -0.127 0.000 2.892 20 T HA 0.486 4.836 4.350 0.000 0.000 0.311 20 T C -0.912 173.730 174.700 -0.096 0.000 1.033 20 T CA -0.092 61.936 62.100 -0.120 0.000 0.991 20 T CB 0.112 68.938 68.868 -0.070 0.000 0.981 20 T HN 0.365 nan 8.240 nan 0.000 0.457 21 L N 2.739 123.868 121.223 -0.158 0.000 2.282 21 L HA 0.582 4.922 4.340 0.000 0.000 0.288 21 L C 0.523 177.434 176.870 0.069 0.000 1.033 21 L CA -0.068 54.733 54.840 -0.065 0.000 0.807 21 L CB 1.684 43.650 42.059 -0.155 0.000 1.209 21 L HN 0.503 nan 8.230 nan 0.000 0.423 22 S N 1.059 116.882 115.700 0.206 0.000 2.549 22 S HA 0.622 5.092 4.470 0.000 0.000 0.297 22 S C -0.958 173.887 174.600 0.408 0.000 1.115 22 S CA -0.562 57.806 58.200 0.281 0.000 1.059 22 S CB 1.563 64.862 63.200 0.165 0.000 1.046 22 S HN 0.714 nan 8.310 nan 0.000 0.506 23 c N 3.640 122.491 118.600 0.418 0.000 2.522 23 c HA 0.697 5.267 4.570 0.000 0.000 0.344 23 c C -0.555 173.694 174.090 0.266 0.000 1.104 23 c CA -0.639 55.867 56.329 0.295 0.000 1.317 23 c CB 0.079 42.665 42.510 0.126 0.000 1.896 23 c HN 1.016 nan 8.230 nan 0.000 0.443 24 R N 4.154 124.764 120.500 0.182 0.000 2.393 24 R HA 0.788 5.129 4.340 0.000 0.000 0.310 24 R C -0.243 176.137 176.300 0.133 0.000 0.968 24 R CA 0.083 56.275 56.100 0.154 0.000 0.867 24 R CB 1.447 31.810 30.300 0.105 0.000 1.124 24 R HN 0.914 nan 8.270 nan 0.000 0.450 25 A N 2.209 125.116 122.820 0.145 0.000 2.303 25 A HA 0.317 4.637 4.320 0.000 0.000 0.317 25 A C 0.669 178.296 177.584 0.071 0.000 1.149 25 A CA -0.320 51.782 52.037 0.108 0.000 0.822 25 A CB 1.087 20.178 19.000 0.151 0.000 1.131 25 A HN 0.986 nan 8.150 nan 0.000 0.493 26 S N 0.759 116.489 115.700 0.051 0.000 2.481 26 S HA 0.048 4.518 4.470 0.000 0.000 0.231 26 S C 0.574 175.192 174.600 0.031 0.000 0.996 26 S CA 1.004 59.227 58.200 0.038 0.000 0.942 26 S CB -0.508 62.711 63.200 0.032 0.000 0.768 26 S HN 0.862 nan 8.310 nan 0.000 0.520 31 V N 3.875 123.851 119.914 0.104 0.000 2.320 31 V HA 0.398 4.518 4.120 0.000 0.000 0.265 31 V C 0.801 176.899 176.094 0.007 0.000 1.048 31 V CA -0.337 61.995 62.300 0.053 0.000 0.865 31 V CB 0.959 32.838 31.823 0.093 0.000 1.043 31 V HN 0.854 nan 8.190 nan 0.000 0.474 32 S N 4.688 120.347 115.700 -0.068 0.000 2.546 32 S HA 0.282 4.752 4.470 0.000 0.000 0.290 32 S C 0.609 175.090 174.600 -0.199 0.000 1.290 32 S CA 0.608 58.738 58.200 -0.116 0.000 1.069 32 S CB -0.062 63.053 63.200 -0.141 0.000 0.846 32 S HN 1.083 nan 8.310 nan 0.000 0.495 40 Y N 1.577 121.665 120.300 -0.354 0.000 2.604 40 Y HA 0.342 4.892 4.550 0.000 0.000 0.341 40 Y C 0.181 175.388 175.900 -1.155 0.000 1.249 40 Y CA -0.193 57.439 58.100 -0.780 0.000 1.926 40 Y CB -0.331 37.635 38.460 -0.823 0.000 1.941 40 Y HN 0.227 nan 8.280 nan 0.000 0.426 41 L N 1.392 122.219 121.223 -0.659 0.000 2.431 41 L HA 0.877 5.217 4.340 0.000 0.000 0.266 41 L C -0.889 175.849 176.870 -0.220 0.000 0.978 41 L CA -0.465 54.008 54.840 -0.610 0.000 0.822 41 L CB 1.567 43.014 42.059 -1.021 0.000 1.310 41 L HN 0.278 nan 8.230 nan 0.000 0.409 42 A N 3.142 125.892 122.820 -0.117 0.000 2.386 42 A HA 0.849 5.169 4.320 0.000 0.000 0.308 42 A C -2.132 175.289 177.584 -0.272 0.000 1.128 42 A CA -0.466 51.547 52.037 -0.041 0.000 0.789 42 A CB 0.969 20.011 19.000 0.069 0.000 1.325 42 A HN 0.709 nan 8.150 nan 0.000 0.437 43 W N -0.326 120.859 121.300 -0.192 0.000 2.785 43 W HA 0.661 5.321 4.660 0.000 0.000 0.333 43 W C -1.320 174.973 176.519 -0.378 0.000 1.062 43 W CA 0.062 57.355 57.345 -0.087 0.000 1.233 43 W CB 1.517 31.002 29.460 0.041 0.000 1.413 43 W HN 0.603 nan 8.180 nan 0.000 0.489 44 Y N 0.929 121.513 120.300 0.473 0.000 2.524 44 Y HA 0.419 4.969 4.550 0.000 0.000 0.344 44 Y C -0.011 176.035 175.900 0.244 0.000 1.012 44 Y CA -1.431 56.850 58.100 0.301 0.000 1.068 44 Y CB 1.944 40.543 38.460 0.232 0.000 1.249 44 Y HN 0.291 nan 8.280 nan 0.000 0.468 45 Q N 2.393 122.294 119.800 0.170 0.000 2.282 45 Q HA 0.400 4.740 4.340 0.000 0.000 0.260 45 Q C -1.541 174.407 176.000 -0.087 0.000 0.964 45 Q CA -0.803 54.867 55.803 -0.223 0.000 0.880 45 Q CB 1.836 30.380 28.738 -0.323 0.000 1.286 45 Q HN 0.822 nan 8.270 nan 0.000 0.445 46 Q N 3.160 122.878 119.800 -0.136 0.000 2.304 46 Q HA 0.385 4.725 4.340 0.000 0.000 0.270 46 Q C -1.575 174.398 176.000 -0.045 0.000 1.035 46 Q CA -0.558 55.235 55.803 -0.016 0.000 0.781 46 Q CB 1.756 30.574 28.738 0.134 0.000 1.261 46 Q HN 0.515 nan 8.270 nan 0.000 0.444 47 K N 3.478 123.864 120.400 -0.023 0.000 2.118 47 K HA 0.495 4.815 4.320 0.000 0.000 0.254 47 K C -2.532 174.076 176.600 0.013 0.000 0.961 47 K CA -2.010 54.276 56.287 -0.002 0.000 0.876 47 K CB 1.201 33.703 32.500 0.004 0.000 1.077 47 K HN 0.378 nan 8.250 nan 0.000 0.440 48 P HA -0.081 nan 4.420 nan 0.000 0.262 48 P C 0.527 177.834 177.300 0.013 0.000 1.182 48 P CA 1.061 64.176 63.100 0.025 0.000 0.761 48 P CB 0.403 32.123 31.700 0.033 0.000 0.795 49 G N 1.912 110.716 108.800 0.007 0.000 2.184 49 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 49 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 49 G C 0.059 174.953 174.900 -0.011 0.000 0.975 49 G CA 0.048 45.146 45.100 -0.003 0.000 0.642 49 G HN 0.601 nan 8.290 nan 0.000 0.536 50 Q N -0.328 119.466 119.800 -0.011 0.000 2.418 50 Q HA 0.785 5.125 4.340 0.000 0.000 0.276 50 Q C 0.206 176.188 176.000 -0.031 0.000 1.081 50 Q CA -0.495 55.297 55.803 -0.018 0.000 0.864 50 Q CB 1.706 30.436 28.738 -0.012 0.000 1.384 50 Q HN 0.711 nan 8.270 nan 0.000 0.467 51 A N 1.194 123.990 122.820 -0.039 0.000 2.304 51 A HA 0.570 4.890 4.320 0.000 0.000 0.271 51 A C -2.229 175.326 177.584 -0.049 0.000 1.091 51 A CA -1.179 50.821 52.037 -0.061 0.000 0.812 51 A CB -0.446 18.515 19.000 -0.064 0.000 1.056 51 A HN 0.406 nan 8.150 nan 0.000 0.489 52 P HA 0.298 nan 4.420 nan 0.000 0.270 52 P C -0.561 176.766 177.300 0.046 0.000 1.223 52 P CA -0.123 62.962 63.100 -0.026 0.000 0.785 52 P CB 0.396 31.993 31.700 -0.172 0.000 0.923 53 R N 1.861 122.444 120.500 0.138 0.000 2.532 53 R HA 0.428 4.768 4.340 0.000 0.000 0.297 53 R C -1.137 175.289 176.300 0.210 0.000 0.984 53 R CA -1.014 55.163 56.100 0.128 0.000 0.884 53 R CB 0.735 31.053 30.300 0.031 0.000 1.182 53 R HN 0.297 nan 8.270 nan 0.000 0.442 54 L N 5.205 126.546 121.223 0.197 0.000 2.499 54 L HA 0.102 4.442 4.340 0.000 0.000 0.273 54 L C -0.185 176.662 176.870 -0.039 0.000 1.195 54 L CA 0.707 55.574 54.840 0.045 0.000 0.882 54 L CB 0.679 42.755 42.059 0.027 0.000 1.133 54 L HN 0.905 nan 8.230 nan 0.000 0.483 55 L N 5.021 126.193 121.223 -0.085 0.000 2.519 55 L HA 0.317 4.657 4.340 0.000 0.000 0.194 55 L C -0.059 176.827 176.870 0.027 0.000 1.072 55 L CA -0.034 54.755 54.840 -0.085 0.000 0.845 55 L CB 0.090 42.064 42.059 -0.140 0.000 1.138 55 L HN 0.413 nan 8.230 nan 0.000 0.487 56 I N -0.216 120.409 120.570 0.091 0.000 2.582 56 I HA 0.321 4.491 4.170 0.000 0.000 0.292 56 I C -1.056 175.187 176.117 0.210 0.000 1.066 56 I CA -0.683 60.718 61.300 0.168 0.000 1.053 56 I CB 1.794 39.936 38.000 0.237 0.000 1.241 56 I HN 0.029 nan 8.210 nan 0.000 0.421 57 Y N 2.580 122.903 120.300 0.039 0.000 2.634 57 Y HA 0.722 5.272 4.550 0.000 0.000 0.340 57 Y C -0.344 175.598 175.900 0.069 0.000 1.058 57 Y CA -1.258 56.860 58.100 0.029 0.000 1.081 57 Y CB 0.593 39.030 38.460 -0.039 0.000 1.295 57 Y HN 0.625 nan 8.280 nan 0.000 0.487 68 S N 0.508 116.230 115.700 0.036 0.000 2.800 68 S HA 0.460 4.930 4.470 0.000 0.000 0.266 68 S C -0.056 174.485 174.600 -0.098 0.000 1.029 68 S CA 0.154 58.358 58.200 0.006 0.000 1.302 68 S CB 0.548 63.763 63.200 0.024 0.000 1.212 68 S HN 0.359 nan 8.310 nan 0.000 0.683 69 S N 2.176 117.702 115.700 -0.289 0.000 2.562 69 S HA 0.504 4.974 4.470 0.000 0.000 0.275 69 S C -0.114 174.339 174.600 -0.244 0.000 1.281 69 S CA -0.588 57.372 58.200 -0.400 0.000 1.045 69 S CB 1.142 63.821 63.200 -0.868 0.000 0.962 69 S HN 0.450 nan 8.310 nan 0.000 0.503 70 R N 1.614 122.084 120.500 -0.050 0.000 2.340 70 R HA 0.470 4.810 4.340 0.000 0.000 0.300 70 R C 0.347 176.767 176.300 0.199 0.000 1.069 70 R CA -0.264 55.881 56.100 0.074 0.000 0.984 70 R CB 0.350 30.692 30.300 0.069 0.000 1.003 70 R HN 0.782 nan 8.270 nan 0.000 0.459 71 A N 2.978 125.932 122.820 0.224 0.000 2.429 71 A HA 0.104 4.425 4.320 0.000 0.000 0.242 71 A C -0.083 177.564 177.584 0.105 0.000 1.088 71 A CA -0.075 52.075 52.037 0.189 0.000 0.784 71 A CB 0.238 19.288 19.000 0.083 0.000 1.038 71 A HN 0.761 nan 8.150 nan 0.000 0.501 72 T N 0.828 115.421 114.554 0.066 0.000 2.908 72 T HA 0.406 4.756 4.350 0.000 0.000 0.301 72 T C 1.474 176.195 174.700 0.035 0.000 1.019 72 T CA 1.560 63.688 62.100 0.047 0.000 1.152 72 T CB 0.315 69.197 68.868 0.023 0.000 0.966 72 T HN 2.053 nan 8.240 nan 0.000 0.540 73 G N 2.261 111.086 108.800 0.041 0.000 2.184 73 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 73 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 73 G C 0.242 175.168 174.900 0.045 0.000 0.975 73 G CA 0.014 45.136 45.100 0.037 0.000 0.642 73 G HN 0.770 nan 8.290 nan 0.000 0.536 74 V N 2.178 122.122 119.914 0.050 0.000 2.583 74 V HA 0.418 4.538 4.120 0.000 0.000 0.287 74 V C -1.175 175.001 176.094 0.137 0.000 1.051 74 V CA -1.265 61.070 62.300 0.058 0.000 1.010 74 V CB 1.286 33.115 31.823 0.011 0.000 0.988 74 V HN 0.151 nan 8.190 nan 0.000 0.478 75 P HA 0.116 nan 4.420 nan 0.000 0.269 75 P C 0.524 177.945 177.300 0.202 0.000 1.209 75 P CA -0.075 63.154 63.100 0.216 0.000 0.776 75 P CB 0.648 32.504 31.700 0.260 0.000 0.876 76 A N 3.767 126.641 122.820 0.089 0.000 2.131 76 A HA -0.216 4.104 4.320 0.000 0.000 0.220 76 A C 1.889 179.469 177.584 -0.006 0.000 1.158 76 A CA 1.345 53.410 52.037 0.045 0.000 0.665 76 A CB -0.880 18.130 19.000 0.015 0.000 0.795 76 A HN 0.686 nan 8.150 nan 0.000 0.460 77 R N -1.771 118.683 120.500 -0.076 0.000 2.280 77 R HA 0.064 4.404 4.340 0.000 0.000 0.207 77 R C -0.570 175.501 176.300 -0.382 0.000 1.043 77 R CA 0.248 56.198 56.100 -0.250 0.000 1.006 77 R CB -0.421 29.664 30.300 -0.358 0.000 0.885 77 R HN 0.338 nan 8.270 nan 0.000 0.467 78 F N 2.372 122.278 119.950 -0.074 0.000 2.424 78 F HA 0.266 4.793 4.527 0.000 0.000 0.356 78 F C 0.416 176.156 175.800 -0.100 0.000 1.110 78 F CA -0.329 57.609 58.000 -0.103 0.000 1.161 78 F CB 1.453 40.415 39.000 -0.062 0.000 1.115 78 F HN 0.072 nan 8.300 nan 0.000 0.507 79 S N 1.601 117.300 115.700 -0.003 0.000 2.564 79 S HA 0.921 5.391 4.470 0.000 0.000 0.274 79 S C -0.597 173.954 174.600 -0.081 0.000 1.124 79 S CA -0.874 57.312 58.200 -0.023 0.000 0.869 79 S CB 1.788 64.965 63.200 -0.038 0.000 1.105 79 S HN 0.849 nan 8.310 nan 0.000 0.472 80 G N 0.414 109.197 108.800 -0.028 0.000 2.448 80 G HA2 0.747 4.707 3.960 0.000 0.000 0.324 80 G HA3 0.747 4.707 3.960 0.000 0.000 0.324 80 G C -0.588 174.359 174.900 0.078 0.000 1.203 80 G CA -0.458 44.649 45.100 0.011 0.000 0.954 80 G HN 1.565 nan 8.290 nan 0.000 0.480 81 S N -0.767 115.018 115.700 0.142 0.000 2.688 81 S HA 0.952 5.422 4.470 0.000 0.000 0.275 81 S C -0.027 174.701 174.600 0.214 0.000 1.175 81 S CA 0.017 58.300 58.200 0.138 0.000 0.818 81 S CB 1.522 64.753 63.200 0.052 0.000 1.157 81 S HN 2.636 nan 8.310 nan 0.000 0.482 82 G N -0.133 108.719 108.800 0.086 0.000 2.497 82 G HA2 0.451 4.411 3.960 0.000 0.000 0.686 82 G HA3 0.451 4.411 3.960 0.000 0.000 0.686 82 G C -0.527 174.219 174.900 -0.257 0.000 1.288 82 G CA 0.082 45.110 45.100 -0.121 0.000 0.899 82 G HN 2.346 nan 8.290 nan 0.000 0.608 83 S N -1.027 114.283 115.700 -0.650 0.000 2.615 83 S HA 1.030 5.500 4.470 0.000 0.000 0.269 83 S C 0.719 174.965 174.600 -0.590 0.000 1.161 83 S CA 0.570 58.498 58.200 -0.454 0.000 0.817 83 S CB 1.304 64.434 63.200 -0.115 0.000 1.131 83 S HN 3.219 nan 8.310 nan 0.000 0.467 88 D N 0.680 120.845 120.400 -0.393 0.000 2.421 88 D HA 0.652 5.292 4.640 0.000 0.000 0.254 88 D C -1.329 174.724 176.300 -0.411 0.000 1.238 88 D CA -0.195 53.662 54.000 -0.237 0.000 0.919 88 D CB 0.684 41.390 40.800 -0.157 0.000 1.152 88 D HN 0.247 nan 8.370 nan 0.000 0.552 89 F N 0.666 120.695 119.950 0.131 0.000 2.561 89 F HA 0.662 5.189 4.527 0.000 0.000 0.321 89 F C 0.694 176.688 175.800 0.323 0.000 1.065 89 F CA -0.823 57.307 58.000 0.215 0.000 0.934 89 F CB 2.337 41.479 39.000 0.238 0.000 1.215 89 F HN 0.006 nan 8.300 nan 0.000 0.471 90 T N 1.239 116.072 114.554 0.466 0.000 2.933 90 T HA 0.630 4.980 4.350 0.000 0.000 0.305 90 T C -1.865 172.794 174.700 -0.069 0.000 1.092 90 T CA -0.728 61.522 62.100 0.251 0.000 1.008 90 T CB 1.487 70.404 68.868 0.080 0.000 1.102 90 T HN 0.608 nan 8.240 nan 0.000 0.469 91 L N 3.307 124.148 121.223 -0.636 0.000 2.282 91 L HA 0.738 5.078 4.340 0.000 0.000 0.288 91 L C -0.273 176.288 176.870 -0.515 0.000 1.033 91 L CA 0.229 54.473 54.840 -0.994 0.000 0.807 91 L CB 1.577 42.481 42.059 -1.925 0.000 1.209 91 L HN 0.904 nan 8.230 nan 0.000 0.423 92 T N 6.432 120.777 114.554 -0.348 0.000 2.797 92 T HA 0.566 4.916 4.350 0.000 0.000 0.279 92 T C -0.093 174.432 174.700 -0.292 0.000 0.991 92 T CA -0.129 61.811 62.100 -0.266 0.000 0.979 92 T CB 0.914 69.675 68.868 -0.178 0.000 0.943 92 T HN 0.434 nan 8.240 nan 0.000 0.444 93 I N 3.090 123.453 120.570 -0.344 0.000 2.337 93 I HA 0.166 4.336 4.170 0.000 0.000 0.285 93 I C 1.538 177.446 176.117 -0.347 0.000 1.041 93 I CA -0.537 60.483 61.300 -0.468 0.000 1.199 93 I CB 1.291 38.955 38.000 -0.559 0.000 1.370 93 I HN 0.744 nan 8.210 nan 0.000 0.470 94 S N 2.731 118.246 115.700 -0.307 0.000 2.402 94 S HA -0.077 4.393 4.470 0.000 0.000 0.229 94 S C 0.932 175.422 174.600 -0.183 0.000 1.021 94 S CA 0.346 58.424 58.200 -0.203 0.000 0.974 94 S CB 0.038 63.141 63.200 -0.161 0.000 0.800 94 S HN 0.585 nan 8.310 nan 0.000 0.484 95 S N 0.284 115.851 115.700 -0.221 0.000 2.750 95 S HA 0.531 5.001 4.470 0.000 0.000 0.276 95 S C -0.795 173.680 174.600 -0.208 0.000 1.165 95 S CA -0.866 57.232 58.200 -0.170 0.000 1.047 95 S CB 0.449 63.577 63.200 -0.120 0.000 1.056 95 S HN 0.389 nan 8.310 nan 0.000 0.481 96 L N 4.340 125.447 121.223 -0.193 0.000 2.416 96 L HA 0.403 4.743 4.340 0.000 0.000 0.272 96 L C 0.612 177.398 176.870 -0.140 0.000 1.161 96 L CA -0.133 54.555 54.840 -0.254 0.000 0.845 96 L CB 0.458 42.326 42.059 -0.319 0.000 1.119 96 L HN 0.596 nan 8.230 nan 0.000 0.464 97 E N 3.844 123.958 120.200 -0.144 0.000 2.227 97 E HA 0.252 4.602 4.350 0.000 0.000 0.268 97 E C -1.769 174.875 176.600 0.073 0.000 0.990 97 E CA -2.003 54.388 56.400 -0.014 0.000 0.856 97 E CB 1.049 30.750 29.700 0.001 0.000 1.159 97 E HN 0.269 nan 8.360 nan 0.000 0.401 98 P HA -0.176 nan 4.420 nan 0.000 0.218 98 P C 0.944 178.412 177.300 0.279 0.000 1.148 98 P CA 1.294 64.584 63.100 0.316 0.000 0.822 98 P CB 0.257 32.056 31.700 0.165 0.000 0.784 99 E N -0.890 119.406 120.200 0.160 0.000 2.511 99 E HA -0.115 4.235 4.350 0.000 0.000 0.196 99 E C 0.287 176.978 176.600 0.153 0.000 1.066 99 E CA 0.835 57.322 56.400 0.144 0.000 0.871 99 E CB -0.638 29.130 29.700 0.112 0.000 0.863 99 E HN 0.268 nan 8.360 nan 0.000 0.520 100 D N 0.235 120.691 120.400 0.094 0.000 2.360 100 D HA 0.092 4.732 4.640 0.000 0.000 0.210 100 D C -0.451 175.864 176.300 0.025 0.000 1.047 100 D CA 0.037 54.085 54.000 0.080 0.000 0.854 100 D CB -0.130 40.605 40.800 -0.109 0.000 0.936 100 D HN 0.107 nan 8.370 nan 0.000 0.514 101 F N 1.250 121.306 119.950 0.176 0.000 2.444 101 F HA 0.494 5.021 4.527 0.000 0.000 0.360 101 F C 0.868 176.747 175.800 0.131 0.000 1.106 101 F CA -0.282 57.819 58.000 0.168 0.000 1.170 101 F CB 0.787 39.847 39.000 0.100 0.000 1.113 101 F HN -0.169 nan 8.300 nan 0.000 0.521 102 A N 1.893 124.884 122.820 0.285 0.000 2.457 102 A HA 0.728 5.049 4.320 0.000 0.000 0.305 102 A C -1.691 175.905 177.584 0.020 0.000 1.110 102 A CA -0.813 51.260 52.037 0.059 0.000 0.616 102 A CB 0.451 19.360 19.000 -0.152 0.000 1.371 102 A HN 0.258 nan 8.150 nan 0.000 0.525 103 V N 0.255 120.087 119.914 -0.136 0.000 2.539 103 V HA 0.556 4.676 4.120 0.000 0.000 0.292 103 V C -1.185 174.694 176.094 -0.359 0.000 1.045 103 V CA -0.107 62.103 62.300 -0.149 0.000 0.945 103 V CB 0.972 32.688 31.823 -0.177 0.000 0.993 103 V HN 0.658 nan 8.190 nan 0.000 0.464 104 Y N 3.012 123.249 120.300 -0.106 0.000 2.350 104 Y HA 0.640 5.190 4.550 0.000 0.000 0.338 104 Y C -0.624 175.295 175.900 0.032 0.000 0.961 104 Y CA -0.609 57.542 58.100 0.085 0.000 1.100 104 Y CB 1.734 40.312 38.460 0.196 0.000 1.179 104 Y HN 0.522 nan 8.280 nan 0.000 0.454 105 Y N 1.880 122.467 120.300 0.477 0.000 2.429 105 Y HA 0.566 5.116 4.550 0.000 0.000 0.342 105 Y C 0.298 176.399 175.900 0.334 0.000 1.004 105 Y CA -1.314 57.013 58.100 0.379 0.000 1.075 105 Y CB 1.346 39.974 38.460 0.279 0.000 1.214 105 Y HN 0.749 nan 8.280 nan 0.000 0.455 106 c N 0.766 119.457 118.600 0.152 0.000 2.349 106 c HA 0.864 5.434 4.570 0.000 0.000 0.361 106 c C -0.639 173.501 174.090 0.084 0.000 1.189 106 c CA -0.629 55.464 56.329 -0.392 0.000 2.155 106 c CB 0.976 42.844 42.510 -1.071 0.000 2.336 106 c HN 0.983 nan 8.230 nan 0.000 0.540 107 H N 0.909 119.850 119.070 -0.215 0.000 3.128 107 H HA 0.500 5.056 4.556 0.000 0.000 0.336 107 H C -1.083 174.098 175.328 -0.245 0.000 1.026 107 H CA 0.006 55.919 56.048 -0.226 0.000 1.376 107 H CB 1.027 30.802 29.762 0.021 0.000 1.882 107 H HN 0.931 nan 8.280 nan 0.000 0.479 108 Q N 3.532 123.097 119.800 -0.392 0.000 2.256 108 Q HA 0.389 4.729 4.340 0.000 0.000 0.257 108 Q C -1.234 174.481 176.000 -0.475 0.000 0.936 108 Q CA -0.715 54.790 55.803 -0.497 0.000 0.903 108 Q CB 1.377 29.919 28.738 -0.327 0.000 1.263 108 Q HN 0.686 nan 8.270 nan 0.000 0.440 109 Y N 0.116 120.153 120.300 -0.438 0.000 2.666 109 Y HA 0.430 4.980 4.550 0.000 0.000 0.264 109 Y C 0.489 176.403 175.900 0.023 0.000 1.054 109 Y CA -0.348 57.604 58.100 -0.245 0.000 1.121 109 Y CB -0.045 38.219 38.460 -0.326 0.000 1.190 109 Y HN 0.689 nan 8.280 nan 0.000 0.587 110 S N -1.413 114.202 115.700 -0.140 0.000 2.558 110 S HA 0.098 4.568 4.470 0.000 0.000 0.217 110 S C 0.173 174.748 174.600 -0.042 0.000 0.975 110 S CA 0.465 58.614 58.200 -0.084 0.000 0.912 110 S CB -0.268 62.836 63.200 -0.160 0.000 0.776 110 S HN 0.613 nan 8.310 nan 0.000 0.526 136 S N 3.100 118.813 115.700 0.022 0.000 2.158 136 S HA 0.500 4.970 4.470 0.000 0.000 0.160 136 S C -2.523 172.086 174.600 0.016 0.000 1.693 136 S CA -0.888 57.325 58.200 0.022 0.000 1.251 136 S CB 0.628 63.838 63.200 0.016 0.000 1.153 136 S HN 0.078 nan 8.310 nan 0.000 0.439 137 P HA 0.152 nan 4.420 nan 0.000 0.265 137 P C 0.069 177.346 177.300 -0.038 0.000 1.193 137 P CA 0.244 63.346 63.100 0.004 0.000 0.765 137 P CB 0.428 32.173 31.700 0.075 0.000 0.823 138 T N -0.231 114.266 114.554 -0.095 0.000 2.916 138 T HA 0.757 5.108 4.350 0.000 0.000 0.292 138 T C -0.796 173.791 174.700 -0.189 0.000 1.064 138 T CA -0.664 61.401 62.100 -0.059 0.000 1.011 138 T CB 1.031 69.900 68.868 0.001 0.000 1.152 138 T HN 0.055 nan 8.240 nan 0.000 0.510 139 F N -0.419 119.570 119.950 0.065 0.000 2.577 139 F HA 0.683 5.210 4.527 0.000 0.000 0.318 139 F C 1.056 176.903 175.800 0.080 0.000 1.065 139 F CA -0.756 57.283 58.000 0.065 0.000 0.929 139 F CB 2.068 41.047 39.000 -0.036 0.000 1.237 139 F HN 1.018 nan 8.300 nan 0.000 0.468 140 G N 0.296 109.287 108.800 0.318 0.000 2.616 140 G HA2 0.374 4.334 3.960 0.000 0.000 0.268 140 G HA3 0.374 4.334 3.960 0.000 0.000 0.268 140 G C -0.071 175.037 174.900 0.347 0.000 1.213 140 G CA -0.459 44.792 45.100 0.252 0.000 0.926 140 G HN 0.595 nan 8.290 nan 0.000 0.523 141 Q N -0.797 119.161 119.800 0.264 0.000 2.360 141 Q HA 0.418 4.758 4.340 0.000 0.000 0.202 141 Q C 0.901 177.067 176.000 0.277 0.000 0.915 141 Q CA -0.141 55.828 55.803 0.278 0.000 0.943 141 Q CB -0.184 28.659 28.738 0.175 0.000 1.064 141 Q HN 1.572 nan 8.270 nan 0.000 0.511 142 G N -0.341 108.559 108.800 0.165 0.000 2.712 142 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 142 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 142 G C -0.835 174.045 174.900 -0.033 0.000 1.181 142 G CA -0.531 44.438 45.100 -0.218 0.000 0.762 142 G HN 0.090 nan 8.290 nan 0.000 0.641 143 T N 2.332 116.894 114.554 0.013 0.000 2.786 143 T HA 0.512 4.862 4.350 0.000 0.000 0.283 143 T C 0.313 175.087 174.700 0.123 0.000 0.992 143 T CA -0.532 61.633 62.100 0.108 0.000 0.954 143 T CB 1.454 70.427 68.868 0.174 0.000 0.934 143 T HN 0.664 nan 8.240 nan 0.000 0.440 144 K N 3.577 124.043 120.400 0.110 0.000 2.248 144 K HA 0.435 4.755 4.320 0.000 0.000 0.281 144 K C -0.810 175.917 176.600 0.213 0.000 1.054 144 K CA -0.475 55.903 56.287 0.151 0.000 0.903 144 K CB 0.635 33.210 32.500 0.125 0.000 1.077 144 K HN 0.326 nan 8.250 nan 0.000 0.474 145 V N 5.581 125.672 119.914 0.296 0.000 2.348 145 V HA 0.133 4.253 4.120 0.000 0.000 0.270 145 V C -0.153 176.218 176.094 0.463 0.000 1.037 145 V CA -0.528 61.966 62.300 0.324 0.000 0.872 145 V CB 0.618 32.606 31.823 0.274 0.000 1.002 145 V HN 0.866 nan 8.190 nan 0.000 0.464 146 E N 5.076 125.528 120.200 0.419 0.000 2.249 146 E HA 0.734 5.084 4.350 0.000 0.000 0.263 146 E C -0.914 175.767 176.600 0.136 0.000 0.950 146 E CA -1.020 55.578 56.400 0.330 0.000 0.827 146 E CB 1.812 31.689 29.700 0.294 0.000 1.220 146 E HN 0.463 nan 8.360 nan 0.000 0.411 147 I N 1.529 121.896 120.570 -0.338 0.000 2.337 147 I HA 0.226 4.397 4.170 0.000 0.000 0.291 147 I C 0.396 176.333 176.117 -0.300 0.000 1.046 147 I CA -0.682 60.198 61.300 -0.700 0.000 1.324 147 I CB 0.694 38.122 38.000 -0.953 0.000 1.409 147 I HN 0.488 nan 8.210 nan 0.000 0.494 148 K N 6.457 126.768 120.400 -0.148 0.000 2.258 148 K HA 0.423 4.743 4.320 0.000 0.000 0.264 148 K C -0.168 176.228 176.600 -0.339 0.000 1.007 148 K CA -0.269 55.949 56.287 -0.116 0.000 0.941 148 K CB 0.758 33.292 32.500 0.056 0.000 0.966 148 K HN 0.596 nan 8.250 nan 0.000 0.480 149 R N 1.310 121.518 120.500 -0.487 0.000 2.733 149 R HA 0.195 4.536 4.340 0.000 0.000 0.272 149 R C -1.151 175.037 176.300 -0.185 0.000 1.029 149 R CA -0.572 55.278 56.100 -0.417 0.000 0.888 149 R CB 1.273 31.196 30.300 -0.629 0.000 1.251 149 R HN 0.780 nan 8.270 nan 0.000 0.464 150 T N 1.206 115.717 114.554 -0.071 0.000 2.937 150 T HA 0.089 4.439 4.350 0.000 0.000 0.316 150 T C 0.162 174.967 174.700 0.176 0.000 1.079 150 T CA -0.063 62.068 62.100 0.052 0.000 1.131 150 T CB 0.381 69.267 68.868 0.031 0.000 1.000 150 T HN 0.259 nan 8.240 nan 0.000 0.549 151 V N 2.322 122.371 119.914 0.225 0.000 2.673 151 V HA 0.404 4.524 4.120 0.000 0.000 0.303 151 V C 0.558 176.807 176.094 0.259 0.000 1.046 151 V CA -0.171 62.306 62.300 0.295 0.000 1.126 151 V CB 0.429 32.366 31.823 0.190 0.000 0.934 151 V HN 1.032 nan 8.190 nan 0.000 0.487 152 A N 4.403 127.430 122.820 0.345 0.000 2.385 152 A HA 0.799 5.119 4.320 0.000 0.000 0.290 152 A C -0.033 177.699 177.584 0.248 0.000 1.094 152 A CA -0.174 52.013 52.037 0.251 0.000 0.729 152 A CB 1.092 20.218 19.000 0.210 0.000 1.194 152 A HN 1.337 nan 8.150 nan 0.000 0.442 153 A N 4.461 127.374 122.820 0.154 0.000 2.425 153 A HA 0.679 4.999 4.320 0.000 0.000 0.249 153 A C -2.156 175.411 177.584 -0.029 0.000 1.084 153 A CA -1.026 51.028 52.037 0.028 0.000 0.781 153 A CB -0.321 18.709 19.000 0.051 0.000 1.019 153 A HN 0.586 nan 8.150 nan 0.000 0.490 154 P HA 0.247 nan 4.420 nan 0.000 0.276 154 P C -0.639 176.633 177.300 -0.047 0.000 1.244 154 P CA -0.340 62.752 63.100 -0.013 0.000 0.801 154 P CB 0.913 32.531 31.700 -0.136 0.000 1.006 155 S N 0.150 115.860 115.700 0.016 0.000 2.513 155 S HA 0.370 4.840 4.470 0.000 0.000 0.276 155 S C 0.228 174.657 174.600 -0.285 0.000 1.254 155 S CA -0.711 57.402 58.200 -0.145 0.000 1.053 155 S CB 0.476 63.660 63.200 -0.028 0.000 0.958 155 S HN 0.221 nan 8.310 nan 0.000 0.491 156 V N 3.711 123.317 119.914 -0.513 0.000 2.472 156 V HA 0.598 4.718 4.120 0.000 0.000 0.290 156 V C -0.777 174.892 176.094 -0.709 0.000 1.037 156 V CA -0.570 61.486 62.300 -0.408 0.000 0.908 156 V CB 0.411 32.067 31.823 -0.277 0.000 0.985 156 V HN 0.821 nan 8.190 nan 0.000 0.454 157 F N 4.026 123.923 119.950 -0.087 0.000 2.578 157 F HA 0.662 5.189 4.527 0.000 0.000 0.311 157 F C -0.308 175.312 175.800 -0.301 0.000 1.094 157 F CA -0.575 57.290 58.000 -0.224 0.000 0.923 157 F CB 1.975 40.821 39.000 -0.256 0.000 1.230 157 F HN 0.316 nan 8.300 nan 0.000 0.450 158 I N 2.683 123.116 120.570 -0.229 0.000 2.509 158 I HA 0.586 4.756 4.170 0.000 0.000 0.293 158 I C -1.757 174.181 176.117 -0.299 0.000 1.020 158 I CA -0.760 60.502 61.300 -0.063 0.000 1.088 158 I CB 1.566 39.680 38.000 0.191 0.000 1.267 158 I HN 0.508 nan 8.210 nan 0.000 0.430 159 F N 7.989 128.080 119.950 0.236 0.000 2.507 159 F HA 0.519 5.046 4.527 0.000 0.000 0.328 159 F C -2.172 173.591 175.800 -0.062 0.000 1.136 159 F CA -1.955 56.070 58.000 0.042 0.000 0.930 159 F CB 1.552 40.578 39.000 0.043 0.000 1.166 159 F HN 0.263 nan 8.300 nan 0.000 0.436 160 P HA 0.210 nan 4.420 nan 0.000 0.276 160 P C -2.654 174.514 177.300 -0.221 0.000 1.261 160 P CA -1.529 61.268 63.100 -0.506 0.000 0.800 160 P CB 0.249 31.298 31.700 -1.084 0.000 1.066 161 P HA 0.034 nan 4.420 nan 0.000 0.272 161 P C 0.068 177.248 177.300 -0.200 0.000 1.223 161 P CA 0.065 62.993 63.100 -0.287 0.000 0.784 161 P CB 0.259 31.648 31.700 -0.519 0.000 0.923 162 S N 0.508 116.122 115.700 -0.144 0.000 2.592 162 S HA 0.108 4.579 4.470 0.000 0.000 0.271 162 S C 0.822 175.372 174.600 -0.082 0.000 1.326 162 S CA -0.387 57.756 58.200 -0.096 0.000 1.024 162 S CB 0.347 63.500 63.200 -0.077 0.000 0.921 162 S HN 0.315 nan 8.310 nan 0.000 0.527 163 D N 1.147 121.519 120.400 -0.045 0.000 2.144 163 D HA -0.124 4.516 4.640 0.000 0.000 0.199 163 D C 1.671 177.955 176.300 -0.026 0.000 0.984 163 D CA 1.453 55.440 54.000 -0.021 0.000 0.834 163 D CB -0.292 40.507 40.800 -0.002 0.000 0.955 163 D HN 0.876 nan 8.370 nan 0.000 0.465 164 E N 0.468 120.648 120.200 -0.034 0.000 2.058 164 E HA -0.239 4.112 4.350 0.000 0.000 0.194 164 E C 2.037 178.613 176.600 -0.040 0.000 0.997 164 E CA 1.017 57.398 56.400 -0.032 0.000 0.801 164 E CB 0.066 29.745 29.700 -0.034 0.000 0.746 164 E HN 0.263 nan 8.360 nan 0.000 0.450 165 Q N 0.424 120.188 119.800 -0.059 0.000 2.020 165 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 165 Q C 2.430 178.393 176.000 -0.063 0.000 0.982 165 Q CA 1.280 57.042 55.803 -0.068 0.000 0.838 165 Q CB -0.162 28.519 28.738 -0.096 0.000 0.899 165 Q HN 0.363 nan 8.270 nan 0.000 0.423 166 L N 0.597 121.777 121.223 -0.072 0.000 2.103 166 L HA -0.283 4.057 4.340 0.000 0.000 0.215 166 L C 2.299 179.163 176.870 -0.011 0.000 1.080 166 L CA 1.761 56.575 54.840 -0.044 0.000 0.764 166 L CB -0.269 41.781 42.059 -0.015 0.000 0.890 166 L HN 0.245 nan 8.230 nan 0.000 0.435 167 K N -0.548 119.846 120.400 -0.011 0.000 2.280 167 K HA -0.146 4.174 4.320 0.000 0.000 0.202 167 K C 2.063 178.660 176.600 -0.006 0.000 1.047 167 K CA 1.486 57.772 56.287 -0.003 0.000 0.942 167 K CB -0.198 32.299 32.500 -0.005 0.000 0.739 167 K HN 0.387 nan 8.250 nan 0.000 0.457 168 S N -0.953 114.738 115.700 -0.014 0.000 2.527 168 S HA 0.097 4.567 4.470 0.000 0.000 0.222 168 S C 1.498 176.092 174.600 -0.010 0.000 0.985 168 S CA 0.529 58.720 58.200 -0.015 0.000 0.921 168 S CB 0.284 63.470 63.200 -0.023 0.000 0.772 168 S HN 0.428 nan 8.310 nan 0.000 0.529 169 G N -0.514 108.282 108.800 -0.007 0.000 2.201 169 G HA2 -0.126 3.834 3.960 0.000 0.000 0.212 169 G HA3 -0.126 3.834 3.960 0.000 0.000 0.212 169 G C 0.117 175.016 174.900 -0.002 0.000 0.994 169 G CA 0.025 45.126 45.100 0.002 0.000 0.644 169 G HN 0.713 nan 8.290 nan 0.000 0.508 170 T N 0.061 114.601 114.554 -0.023 0.000 2.906 170 T HA 0.796 5.146 4.350 0.000 0.000 0.295 170 T C -0.497 174.149 174.700 -0.091 0.000 1.075 170 T CA 0.284 62.360 62.100 -0.040 0.000 1.005 170 T CB 2.129 70.971 68.868 -0.044 0.000 1.136 170 T HN 1.509 nan 8.240 nan 0.000 0.498 171 A N 1.540 124.284 122.820 -0.126 0.000 2.332 171 A HA 0.708 5.028 4.320 0.000 0.000 0.300 171 A C -0.287 177.162 177.584 -0.225 0.000 1.153 171 A CA -0.693 51.187 52.037 -0.262 0.000 0.764 171 A CB 0.943 19.676 19.000 -0.446 0.000 1.174 171 A HN 0.635 nan 8.150 nan 0.000 0.467 172 S N 1.280 116.854 115.700 -0.209 0.000 2.438 172 S HA 0.513 4.983 4.470 0.000 0.000 0.293 172 S C -0.138 174.363 174.600 -0.165 0.000 1.141 172 S CA -0.454 57.649 58.200 -0.162 0.000 1.080 172 S CB 1.114 64.252 63.200 -0.102 0.000 0.978 172 S HN 0.596 nan 8.310 nan 0.000 0.479 173 V N 4.242 124.044 119.914 -0.186 0.000 2.370 173 V HA 0.474 4.594 4.120 0.000 0.000 0.283 173 V C -0.212 175.919 176.094 0.062 0.000 1.023 173 V CA -0.707 61.547 62.300 -0.077 0.000 0.857 173 V CB 1.366 33.093 31.823 -0.160 0.000 0.985 173 V HN 0.639 nan 8.190 nan 0.000 0.443 174 V N 3.804 123.933 119.914 0.358 0.000 2.459 174 V HA 0.416 4.536 4.120 0.000 0.000 0.295 174 V C -0.153 176.357 176.094 0.693 0.000 1.029 174 V CA -0.491 62.106 62.300 0.495 0.000 0.874 174 V CB 1.816 33.845 31.823 0.343 0.000 0.985 174 V HN 1.011 nan 8.190 nan 0.000 0.438 175 c N 6.929 125.926 118.600 0.662 0.000 2.322 175 c HA 0.792 5.362 4.570 0.000 0.000 0.324 175 c C -0.441 173.828 174.090 0.299 0.000 1.284 175 c CA -0.604 55.929 56.329 0.339 0.000 1.606 175 c CB 0.319 42.782 42.510 -0.079 0.000 2.251 175 c HN 0.855 nan 8.230 nan 0.000 0.502 176 L N 6.883 128.299 121.223 0.321 0.000 2.313 176 L HA 0.761 5.102 4.340 0.000 0.000 0.283 176 L C -1.231 175.812 176.870 0.289 0.000 1.013 176 L CA -0.067 54.984 54.840 0.352 0.000 0.816 176 L CB 1.237 43.593 42.059 0.495 0.000 1.236 176 L HN 0.613 nan 8.230 nan 0.000 0.419 177 L N 5.886 127.255 121.223 0.242 0.000 2.276 177 L HA 0.499 4.839 4.340 0.000 0.000 0.286 177 L C -0.120 176.989 176.870 0.398 0.000 1.024 177 L CA 0.145 55.101 54.840 0.193 0.000 0.826 177 L CB 1.027 43.074 42.059 -0.021 0.000 1.211 177 L HN 0.686 nan 8.230 nan 0.000 0.422 178 N N 2.936 121.859 118.700 0.372 0.000 2.400 178 N HA 0.213 4.953 4.740 0.000 0.000 0.288 178 N C -0.723 174.968 175.510 0.302 0.000 1.024 178 N CA -0.534 52.725 53.050 0.349 0.000 0.894 178 N CB 0.929 39.651 38.487 0.392 0.000 1.173 178 N HN 0.567 nan 8.380 nan 0.000 0.487 179 N N 1.845 120.659 118.700 0.190 0.000 2.614 179 N HA -0.224 4.516 4.740 0.000 0.000 0.276 179 N C -1.458 174.143 175.510 0.152 0.000 1.119 179 N CA 0.990 54.095 53.050 0.092 0.000 0.742 179 N CB -1.305 37.235 38.487 0.088 0.000 0.900 179 N HN 0.439 nan 8.380 nan 0.000 0.549 180 F N -1.395 118.606 119.950 0.085 0.000 2.611 180 F HA 0.851 5.378 4.527 0.000 0.000 0.324 180 F C -0.541 175.413 175.800 0.257 0.000 1.061 180 F CA -1.420 56.600 58.000 0.033 0.000 0.954 180 F CB 1.504 40.353 39.000 -0.250 0.000 1.301 180 F HN 0.057 nan 8.300 nan 0.000 0.482 181 Y N 1.997 122.530 120.300 0.387 0.000 2.480 181 Y HA 0.512 5.062 4.550 0.000 0.000 0.329 181 Y C -2.951 173.239 175.900 0.483 0.000 1.127 181 Y CA -2.120 56.209 58.100 0.381 0.000 1.037 181 Y CB 2.597 41.163 38.460 0.177 0.000 1.320 181 Y HN 0.524 nan 8.280 nan 0.000 0.446 182 P HA 0.176 nan 4.420 nan 0.000 0.279 182 P C 0.179 177.415 177.300 -0.107 0.000 1.282 182 P CA -0.186 62.332 63.100 -0.969 0.000 0.788 182 P CB 1.182 32.449 31.700 -0.721 0.000 1.139 183 R N -0.372 119.983 120.500 -0.241 0.000 2.189 183 R HA -0.072 4.268 4.340 0.000 0.000 0.223 183 R C -0.085 176.287 176.300 0.121 0.000 1.092 183 R CA 0.978 56.983 56.100 -0.160 0.000 0.989 183 R CB -0.302 29.510 30.300 -0.814 0.000 0.876 183 R HN 0.511 nan 8.270 nan 0.000 0.457 184 E N 0.168 120.370 120.200 0.003 0.000 2.299 184 E HA 0.265 4.615 4.350 0.000 0.000 0.272 184 E C -0.932 175.687 176.600 0.031 0.000 1.043 184 E CA 0.171 56.568 56.400 -0.006 0.000 0.895 184 E CB 1.344 31.003 29.700 -0.069 0.000 1.011 184 E HN 0.266 nan 8.360 nan 0.000 0.432 185 A N 3.478 126.305 122.820 0.011 0.000 2.547 185 A HA 0.579 4.899 4.320 0.000 0.000 0.297 185 A C -1.040 176.501 177.584 -0.072 0.000 1.056 185 A CA -0.899 51.107 52.037 -0.052 0.000 0.688 185 A CB 1.294 20.138 19.000 -0.260 0.000 1.282 185 A HN 0.434 nan 8.150 nan 0.000 0.400 186 K N 1.410 121.760 120.400 -0.083 0.000 2.235 186 K HA 0.656 4.976 4.320 0.000 0.000 0.266 186 K C -1.451 175.085 176.600 -0.106 0.000 0.980 186 K CA -0.335 55.908 56.287 -0.073 0.000 0.849 186 K CB 1.396 33.859 32.500 -0.061 0.000 1.098 186 K HN 0.460 nan 8.250 nan 0.000 0.445 187 V N 5.048 124.905 119.914 -0.094 0.000 2.407 187 V HA 0.303 4.423 4.120 0.000 0.000 0.291 187 V C -0.643 175.365 176.094 -0.144 0.000 1.018 187 V CA -0.819 61.387 62.300 -0.156 0.000 0.842 187 V CB 1.378 33.107 31.823 -0.156 0.000 0.996 187 V HN 0.810 nan 8.190 nan 0.000 0.426 188 Q N 2.832 122.513 119.800 -0.198 0.000 2.345 188 Q HA 0.525 4.865 4.340 0.000 0.000 0.268 188 Q C -1.576 174.298 176.000 -0.211 0.000 1.054 188 Q CA -0.603 55.132 55.803 -0.113 0.000 0.835 188 Q CB 2.938 31.643 28.738 -0.056 0.000 1.339 188 Q HN 0.700 nan 8.270 nan 0.000 0.447 189 W N 1.330 122.630 121.300 0.000 0.000 2.573 189 W HA 0.445 5.106 4.660 0.000 0.000 0.326 189 W C -0.154 176.346 176.519 -0.031 0.000 1.049 189 W CA -0.491 56.856 57.345 0.004 0.000 1.220 189 W CB 1.431 30.911 29.460 0.034 0.000 1.373 189 W HN 0.171 nan 8.180 nan 0.000 0.507 190 K N 2.357 122.879 120.400 0.203 0.000 2.397 190 K HA 0.628 4.948 4.320 0.000 0.000 0.253 190 K C -1.456 175.121 176.600 -0.038 0.000 0.932 190 K CA -1.036 55.278 56.287 0.045 0.000 0.795 190 K CB 2.608 35.095 32.500 -0.022 0.000 1.159 190 K HN 0.170 nan 8.250 nan 0.000 0.424 191 V N 3.006 122.817 119.914 -0.172 0.000 2.407 191 V HA 0.095 4.215 4.120 0.000 0.000 0.291 191 V C -0.377 175.449 176.094 -0.448 0.000 1.018 191 V CA -0.586 61.454 62.300 -0.433 0.000 0.842 191 V CB 1.323 32.867 31.823 -0.465 0.000 0.996 191 V HN 0.854 nan 8.190 nan 0.000 0.426 192 D N 3.944 124.087 120.400 -0.428 0.000 2.701 192 D HA -0.222 4.418 4.640 0.000 0.000 0.235 192 D C 0.892 177.097 176.300 -0.158 0.000 1.155 192 D CA 1.449 55.313 54.000 -0.228 0.000 0.649 192 D CB -1.012 39.731 40.800 -0.096 0.000 1.050 192 D HN 0.985 nan 8.370 nan 0.000 0.425 193 N N -2.258 116.348 118.700 -0.156 0.000 2.714 193 N HA -0.266 4.474 4.740 0.000 0.000 0.250 193 N C -0.630 174.826 175.510 -0.090 0.000 1.117 193 N CA 1.273 54.261 53.050 -0.103 0.000 0.719 193 N CB -0.626 37.815 38.487 -0.076 0.000 1.081 193 N HN 0.546 nan 8.380 nan 0.000 0.557 194 A N 0.258 123.006 122.820 -0.120 0.000 2.271 194 A HA 0.603 4.923 4.320 0.000 0.000 0.317 194 A C 0.082 177.628 177.584 -0.063 0.000 1.245 194 A CA -0.588 51.394 52.037 -0.093 0.000 0.857 194 A CB 0.757 19.686 19.000 -0.119 0.000 1.175 194 A HN 0.394 nan 8.150 nan 0.000 0.512 195 L N 2.381 123.586 121.223 -0.030 0.000 2.540 195 L HA 0.086 4.426 4.340 0.000 0.000 0.276 195 L C 0.233 177.112 176.870 0.015 0.000 1.212 195 L CA 0.794 55.636 54.840 0.003 0.000 0.893 195 L CB 0.324 42.385 42.059 0.003 0.000 1.138 195 L HN 0.670 nan 8.230 nan 0.000 0.491 196 Q N 3.144 122.981 119.800 0.061 0.000 2.260 196 Q HA 0.498 4.838 4.340 0.000 0.000 0.242 196 Q C -0.436 175.606 176.000 0.070 0.000 0.932 196 Q CA -0.204 55.637 55.803 0.063 0.000 0.891 196 Q CB 1.647 30.448 28.738 0.104 0.000 1.222 196 Q HN 0.728 nan 8.270 nan 0.000 0.453 197 S N -1.387 114.341 115.700 0.046 0.000 2.575 197 S HA 0.582 5.052 4.470 0.000 0.000 0.278 197 S C 0.482 175.103 174.600 0.035 0.000 1.139 197 S CA 0.065 58.292 58.200 0.044 0.000 0.954 197 S CB 1.503 64.721 63.200 0.029 0.000 1.054 197 S HN 0.941 nan 8.310 nan 0.000 0.483 198 G N 3.122 111.947 108.800 0.041 0.000 2.175 198 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 198 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 198 G C 0.142 175.055 174.900 0.023 0.000 0.979 198 G CA 0.587 45.707 45.100 0.032 0.000 0.663 198 G HN 1.462 nan 8.290 nan 0.000 0.533 199 N N -0.197 118.513 118.700 0.016 0.000 2.416 199 N HA 0.377 5.117 4.740 0.000 0.000 0.267 199 N C 0.053 175.539 175.510 -0.039 0.000 1.294 199 N CA 0.384 53.427 53.050 -0.013 0.000 0.891 199 N CB 0.264 38.734 38.487 -0.028 0.000 1.238 199 N HN 0.770 nan 8.380 nan 0.000 0.508 200 S N -1.006 114.702 115.700 0.013 0.000 2.549 200 S HA 0.588 5.058 4.470 0.000 0.000 0.280 200 S C -0.881 173.767 174.600 0.079 0.000 1.109 200 S CA -0.809 57.414 58.200 0.038 0.000 0.905 200 S CB 2.325 65.618 63.200 0.156 0.000 1.081 200 S HN 0.151 nan 8.310 nan 0.000 0.477 201 Q N 0.728 120.580 119.800 0.088 0.000 2.375 201 Q HA 0.485 4.825 4.340 0.000 0.000 0.271 201 Q C -1.045 175.028 176.000 0.123 0.000 1.074 201 Q CA -0.663 55.193 55.803 0.089 0.000 0.808 201 Q CB 2.604 31.377 28.738 0.058 0.000 1.327 201 Q HN 0.730 nan 8.270 nan 0.000 0.441 202 E N 0.586 120.853 120.200 0.113 0.000 2.222 202 E HA 0.580 4.930 4.350 0.000 0.000 0.267 202 E C -1.043 175.619 176.600 0.103 0.000 0.963 202 E CA -0.544 55.931 56.400 0.124 0.000 0.837 202 E CB 2.099 31.868 29.700 0.116 0.000 1.183 202 E HN 0.327 nan 8.360 nan 0.000 0.403 203 S N 0.862 116.630 115.700 0.114 0.000 2.540 203 S HA 0.493 4.963 4.470 0.000 0.000 0.275 203 S C -1.419 173.253 174.600 0.120 0.000 1.123 203 S CA -0.658 57.601 58.200 0.099 0.000 0.907 203 S CB 1.238 64.489 63.200 0.084 0.000 1.081 203 S HN 0.223 nan 8.310 nan 0.000 0.476 204 V N 3.545 123.526 119.914 0.112 0.000 2.769 204 V HA 0.622 4.742 4.120 0.000 0.000 0.312 204 V C 0.671 176.846 176.094 0.134 0.000 1.061 204 V CA -0.741 61.640 62.300 0.135 0.000 0.931 204 V CB 1.911 33.798 31.823 0.106 0.000 1.010 204 V HN 1.032 nan 8.190 nan 0.000 0.433 205 T N 0.428 115.071 114.554 0.148 0.000 2.816 205 T HA 0.403 4.753 4.350 0.000 0.000 0.282 205 T C -0.009 174.797 174.700 0.175 0.000 0.993 205 T CA -0.704 61.466 62.100 0.116 0.000 0.994 205 T CB 0.838 69.742 68.868 0.061 0.000 1.025 205 T HN 0.585 nan 8.240 nan 0.000 0.529 206 E N 0.798 121.057 120.200 0.098 0.000 2.408 206 E HA 0.068 4.418 4.350 0.000 0.000 0.259 206 E C 0.264 176.802 176.600 -0.104 0.000 1.110 206 E CA -0.183 56.264 56.400 0.079 0.000 0.929 206 E CB 0.384 30.107 29.700 0.038 0.000 0.971 206 E HN 0.646 nan 8.360 nan 0.000 0.438 207 Q N 1.208 120.829 119.800 -0.299 0.000 2.269 207 Q HA -0.096 4.244 4.340 0.000 0.000 0.300 207 Q C -0.481 175.320 176.000 -0.331 0.000 1.070 207 Q CA 0.409 55.835 55.803 -0.629 0.000 0.957 207 Q CB 0.285 28.693 28.738 -0.551 0.000 1.131 207 Q HN 0.329 nan 8.270 nan 0.000 0.377 208 D N 0.791 121.000 120.400 -0.318 0.000 2.450 208 D HA -0.041 4.599 4.640 0.000 0.000 0.247 208 D C 0.796 176.999 176.300 -0.161 0.000 1.162 208 D CA 0.342 54.232 54.000 -0.185 0.000 0.879 208 D CB 0.848 41.556 40.800 -0.153 0.000 1.163 208 D HN 0.512 nan 8.370 nan 0.000 0.472 209 S N 3.416 119.050 115.700 -0.110 0.000 2.419 209 S HA -0.190 4.281 4.470 0.000 0.000 0.233 209 S C 1.459 176.008 174.600 -0.084 0.000 1.016 209 S CA 0.751 58.899 58.200 -0.086 0.000 0.974 209 S CB -0.072 63.096 63.200 -0.052 0.000 0.786 209 S HN 0.520 nan 8.310 nan 0.000 0.492 210 K N 1.181 121.532 120.400 -0.082 0.000 2.078 210 K HA 0.004 4.324 4.320 0.000 0.000 0.203 210 K C 1.190 177.737 176.600 -0.089 0.000 1.043 210 K CA 1.385 57.629 56.287 -0.071 0.000 0.960 210 K CB -0.094 32.374 32.500 -0.053 0.000 0.761 210 K HN 0.569 nan 8.250 nan 0.000 0.448 211 D N -1.641 118.695 120.400 -0.106 0.000 2.469 211 D HA 0.090 4.730 4.640 0.000 0.000 0.213 211 D C -0.080 176.118 176.300 -0.170 0.000 1.135 211 D CA -0.097 53.835 54.000 -0.113 0.000 0.834 211 D CB 0.765 41.519 40.800 -0.076 0.000 1.009 211 D HN -0.125 nan 8.370 nan 0.000 0.507 212 S N -0.845 114.725 115.700 -0.217 0.000 3.382 212 S HA -0.165 4.305 4.470 0.000 0.000 0.293 212 S C 0.496 174.900 174.600 -0.326 0.000 1.262 212 S CA 1.036 59.049 58.200 -0.311 0.000 0.969 212 S CB -2.346 60.638 63.200 -0.360 0.000 1.136 212 S HN 0.844 nan 8.310 nan 0.000 0.635 213 T N -1.088 113.316 114.554 -0.250 0.000 2.912 213 T HA 0.754 5.104 4.350 0.000 0.000 0.280 213 T C -0.148 174.307 174.700 -0.409 0.000 0.989 213 T CA -0.628 61.358 62.100 -0.189 0.000 0.995 213 T CB 0.975 69.794 68.868 -0.081 0.000 1.077 213 T HN 0.174 nan 8.240 nan 0.000 0.531 214 Y N -0.561 119.532 120.300 -0.345 0.000 2.534 214 Y HA 0.643 5.193 4.550 0.000 0.000 0.329 214 Y C 0.688 176.226 175.900 -0.604 0.000 1.154 214 Y CA -0.840 56.972 58.100 -0.480 0.000 1.192 214 Y CB 2.155 40.253 38.460 -0.603 0.000 1.275 214 Y HN 0.706 nan 8.280 nan 0.000 0.491 215 S N 1.557 117.196 115.700 -0.101 0.000 2.548 215 S HA 0.708 5.178 4.470 0.000 0.000 0.286 215 S C -1.708 173.039 174.600 0.246 0.000 1.098 215 S CA -0.769 57.493 58.200 0.103 0.000 0.930 215 S CB 1.811 65.082 63.200 0.118 0.000 1.070 215 S HN 0.557 nan 8.310 nan 0.000 0.480 216 L N 2.343 123.815 121.223 0.414 0.000 2.422 216 L HA 0.750 5.091 4.340 0.000 0.000 0.264 216 L C -0.776 176.245 176.870 0.252 0.000 0.984 216 L CA -0.280 54.759 54.840 0.331 0.000 0.819 216 L CB 2.019 44.336 42.059 0.431 0.000 1.330 216 L HN 0.782 nan 8.230 nan 0.000 0.410 217 S N 1.944 117.765 115.700 0.201 0.000 2.501 217 S HA 0.682 5.152 4.470 0.000 0.000 0.301 217 S C -0.610 174.114 174.600 0.208 0.000 1.096 217 S CA -0.612 57.711 58.200 0.204 0.000 1.063 217 S CB 1.789 65.092 63.200 0.172 0.000 1.042 217 S HN 0.612 nan 8.310 nan 0.000 0.494 218 S N 1.727 117.588 115.700 0.268 0.000 2.498 218 S HA 0.626 5.096 4.470 0.000 0.000 0.317 218 S C -0.875 174.004 174.600 0.465 0.000 1.090 218 S CA -0.487 57.926 58.200 0.355 0.000 1.089 218 S CB 0.691 64.128 63.200 0.395 0.000 0.997 218 S HN 0.803 nan 8.310 nan 0.000 0.470 219 T N 5.580 120.306 114.554 0.287 0.000 2.772 219 T HA 0.371 4.721 4.350 0.000 0.000 0.288 219 T C -0.594 174.067 174.700 -0.065 0.000 0.994 219 T CA -0.425 61.755 62.100 0.133 0.000 0.951 219 T CB 0.850 69.760 68.868 0.071 0.000 0.933 219 T HN 0.535 nan 8.240 nan 0.000 0.447 220 L N 4.328 125.299 121.223 -0.421 0.000 2.290 220 L HA 0.465 4.805 4.340 0.000 0.000 0.284 220 L C -0.022 176.649 176.870 -0.332 0.000 1.078 220 L CA 0.392 54.853 54.840 -0.632 0.000 0.815 220 L CB 0.634 41.858 42.059 -1.392 0.000 1.162 220 L HN 0.567 nan 8.230 nan 0.000 0.435 221 T N 6.842 121.277 114.554 -0.199 0.000 2.758 221 T HA 0.601 4.951 4.350 0.000 0.000 0.285 221 T C -0.290 174.360 174.700 -0.084 0.000 0.981 221 T CA -0.314 61.713 62.100 -0.121 0.000 0.965 221 T CB 0.532 69.356 68.868 -0.072 0.000 0.927 221 T HN 0.430 nan 8.240 nan 0.000 0.448 222 L N 2.409 123.595 121.223 -0.062 0.000 2.370 222 L HA 0.565 4.905 4.340 0.000 0.000 0.266 222 L C 0.743 177.629 176.870 0.027 0.000 1.002 222 L CA -1.190 53.658 54.840 0.013 0.000 0.818 222 L CB 2.189 44.308 42.059 0.099 0.000 1.325 222 L HN 0.696 nan 8.230 nan 0.000 0.418 223 S N 0.436 116.170 115.700 0.056 0.000 2.573 223 S HA 0.031 4.501 4.470 0.000 0.000 0.277 223 S C 0.946 175.605 174.600 0.098 0.000 1.346 223 S CA -0.319 57.915 58.200 0.058 0.000 1.034 223 S CB 1.098 64.333 63.200 0.057 0.000 0.879 223 S HN 0.813 nan 8.310 nan 0.000 0.528 224 K N 1.662 122.107 120.400 0.075 0.000 2.074 224 K HA -0.201 4.120 4.320 0.000 0.000 0.209 224 K C 2.122 178.811 176.600 0.149 0.000 1.048 224 K CA 1.539 57.892 56.287 0.109 0.000 0.926 224 K CB -0.917 31.623 32.500 0.066 0.000 0.713 224 K HN 0.781 nan 8.250 nan 0.000 0.444 225 A N 1.524 124.406 122.820 0.103 0.000 1.858 225 A HA -0.207 4.113 4.320 0.000 0.000 0.216 225 A C 1.878 179.527 177.584 0.109 0.000 1.190 225 A CA 2.040 54.128 52.037 0.085 0.000 0.617 225 A CB -0.783 18.251 19.000 0.057 0.000 0.827 225 A HN 0.445 nan 8.150 nan 0.000 0.443 226 D N -1.882 118.608 120.400 0.151 0.000 2.097 226 D HA -0.156 4.484 4.640 0.000 0.000 0.195 226 D C 1.733 178.234 176.300 0.336 0.000 0.989 226 D CA 1.541 55.677 54.000 0.228 0.000 0.827 226 D CB -0.445 40.485 40.800 0.216 0.000 0.966 226 D HN 0.523 nan 8.370 nan 0.000 0.456 227 Y N 1.763 122.186 120.300 0.206 0.000 2.114 227 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 227 Y C 1.947 178.008 175.900 0.269 0.000 1.165 227 Y CA 1.872 60.126 58.100 0.258 0.000 1.148 227 Y CB -0.168 38.345 38.460 0.089 0.000 0.972 227 Y HN 0.021 nan 8.280 nan 0.000 0.504 228 E N -0.135 120.128 120.200 0.104 0.000 2.427 228 E HA -0.132 4.218 4.350 0.000 0.000 0.196 228 E C 1.699 178.256 176.600 -0.071 0.000 1.028 228 E CA 0.713 57.101 56.400 -0.020 0.000 0.864 228 E CB -0.048 29.704 29.700 0.087 0.000 0.813 228 E HN 0.537 nan 8.360 nan 0.000 0.514 229 K N 0.245 120.587 120.400 -0.096 0.000 2.404 229 K HA 0.021 4.341 4.320 0.000 0.000 0.194 229 K C -0.267 176.023 176.600 -0.518 0.000 1.023 229 K CA 0.277 56.395 56.287 -0.282 0.000 1.094 229 K CB 0.262 32.570 32.500 -0.321 0.000 0.841 229 K HN 0.066 nan 8.250 nan 0.000 0.523 230 H N -1.058 117.974 119.070 -0.063 0.000 2.894 230 H HA 0.268 4.824 4.556 0.000 0.000 0.368 230 H C -0.109 175.154 175.328 -0.109 0.000 1.181 230 H CA -0.969 55.001 56.048 -0.129 0.000 1.146 230 H CB 2.217 31.835 29.762 -0.240 0.000 1.839 230 H HN -0.124 nan 8.280 nan 0.000 0.557 231 K N 0.189 120.575 120.400 -0.022 0.000 2.325 231 K HA 0.274 4.594 4.320 0.000 0.000 0.203 231 K C -0.614 175.984 176.600 -0.004 0.000 1.128 231 K CA 0.368 56.668 56.287 0.022 0.000 0.931 231 K CB 0.831 33.331 32.500 -0.000 0.000 1.125 231 K HN 0.306 nan 8.250 nan 0.000 0.487 232 V N 2.516 122.287 119.914 -0.238 0.000 2.394 232 V HA 0.339 4.459 4.120 0.000 0.000 0.282 232 V C -1.253 174.482 176.094 -0.598 0.000 1.031 232 V CA -0.680 61.463 62.300 -0.261 0.000 0.881 232 V CB 0.952 32.672 31.823 -0.171 0.000 0.982 232 V HN 0.099 nan 8.190 nan 0.000 0.451 233 Y N 2.877 122.932 120.300 -0.409 0.000 2.326 233 Y HA 0.746 5.297 4.550 0.000 0.000 0.331 233 Y C 0.302 176.075 175.900 -0.212 0.000 0.962 233 Y CA -0.499 57.377 58.100 -0.373 0.000 1.167 233 Y CB 2.009 39.998 38.460 -0.785 0.000 1.148 233 Y HN 0.721 nan 8.280 nan 0.000 0.463 234 A N 2.006 124.864 122.820 0.064 0.000 2.371 234 A HA 0.657 4.977 4.320 0.000 0.000 0.311 234 A C -1.326 176.218 177.584 -0.066 0.000 1.068 234 A CA -0.737 51.301 52.037 0.002 0.000 0.744 234 A CB 1.003 19.970 19.000 -0.056 0.000 1.239 234 A HN 0.863 nan 8.150 nan 0.000 0.435 235 c N 2.168 120.608 118.600 -0.267 0.000 2.281 235 c HA 0.652 5.222 4.570 0.000 0.000 0.323 235 c C -0.055 173.812 174.090 -0.373 0.000 1.270 235 c CA -0.331 55.627 56.329 -0.618 0.000 1.559 235 c CB -0.483 41.527 42.510 -0.834 0.000 2.239 235 c HN 0.907 nan 8.230 nan 0.000 0.488 236 E N 3.931 123.931 120.200 -0.333 0.000 2.115 236 E HA 0.545 4.895 4.350 0.000 0.000 0.282 236 E C -1.067 175.403 176.600 -0.216 0.000 0.987 236 E CA -0.223 56.047 56.400 -0.217 0.000 0.797 236 E CB 1.240 30.849 29.700 -0.152 0.000 1.086 236 E HN 0.662 nan 8.360 nan 0.000 0.397 237 V N 4.017 123.820 119.914 -0.185 0.000 2.487 237 V HA 0.358 4.478 4.120 0.000 0.000 0.298 237 V C -0.268 175.751 176.094 -0.125 0.000 1.028 237 V CA -0.644 61.550 62.300 -0.176 0.000 0.860 237 V CB 2.043 33.744 31.823 -0.204 0.000 0.991 237 V HN 0.680 nan 8.190 nan 0.000 0.427 238 T N 4.679 119.171 114.554 -0.103 0.000 2.807 238 T HA 0.612 4.962 4.350 0.000 0.000 0.279 238 T C -0.914 173.773 174.700 -0.022 0.000 0.993 238 T CA -0.397 61.665 62.100 -0.063 0.000 0.970 238 T CB 0.877 69.707 68.868 -0.063 0.000 0.950 238 T HN 0.792 nan 8.240 nan 0.000 0.441 239 H N 1.728 120.722 119.070 -0.126 0.000 3.079 239 H HA 0.159 4.715 4.556 0.000 0.000 0.356 239 H C 0.674 175.960 175.328 -0.070 0.000 1.221 239 H CA -0.428 55.545 56.048 -0.124 0.000 1.185 239 H CB 2.010 31.659 29.762 -0.189 0.000 1.882 239 H HN 0.699 nan 8.280 nan 0.000 0.543 240 Q N 2.694 122.164 119.800 -0.549 0.000 2.173 240 Q HA -0.095 4.245 4.340 0.000 0.000 0.208 240 Q C 1.203 177.163 176.000 -0.066 0.000 0.989 240 Q CA 2.372 57.998 55.803 -0.296 0.000 0.872 240 Q CB -0.404 28.117 28.738 -0.362 0.000 0.909 240 Q HN 0.752 nan 8.270 nan 0.000 0.420 241 G N 0.204 109.091 108.800 0.146 0.000 3.061 241 G HA2 0.235 4.195 3.960 0.000 0.000 0.208 241 G HA3 0.235 4.195 3.960 0.000 0.000 0.208 241 G C -0.293 174.692 174.900 0.142 0.000 1.175 241 G CA -0.179 45.057 45.100 0.227 0.000 0.812 241 G HN 0.226 nan 8.290 nan 0.000 0.523 242 L N 0.545 121.826 121.223 0.096 0.000 2.376 242 L HA 0.261 4.601 4.340 0.000 0.000 0.275 242 L C 1.424 178.298 176.870 0.008 0.000 0.987 242 L CA -0.676 54.186 54.840 0.036 0.000 0.828 242 L CB 2.109 44.179 42.059 0.019 0.000 1.249 242 L HN 0.089 nan 8.230 nan 0.000 0.409 243 S N 0.011 115.712 115.700 0.001 0.000 2.400 243 S HA -0.059 4.411 4.470 0.000 0.000 0.232 243 S C 0.861 175.451 174.600 -0.017 0.000 1.025 243 S CA 0.593 58.788 58.200 -0.008 0.000 0.993 243 S CB -0.025 63.170 63.200 -0.008 0.000 0.808 243 S HN 0.517 nan 8.310 nan 0.000 0.478 244 S N 1.857 117.544 115.700 -0.021 0.000 2.536 244 S HA 0.614 5.084 4.470 0.000 0.000 0.287 244 S C -2.901 171.675 174.600 -0.039 0.000 1.101 244 S CA -1.631 56.551 58.200 -0.030 0.000 0.950 244 S CB 1.327 64.508 63.200 -0.030 0.000 1.056 244 S HN 0.043 nan 8.310 nan 0.000 0.481 245 P HA 0.063 nan 4.420 nan 0.000 0.264 245 P C -1.250 176.006 177.300 -0.073 0.000 1.179 245 P CA -0.117 62.946 63.100 -0.062 0.000 0.763 245 P CB 0.364 32.027 31.700 -0.063 0.000 0.806 246 V N 3.839 123.696 119.914 -0.095 0.000 2.398 246 V HA 0.254 4.374 4.120 0.000 0.000 0.286 246 V C 0.239 176.260 176.094 -0.123 0.000 1.026 246 V CA -0.136 62.101 62.300 -0.106 0.000 0.868 246 V CB 1.687 33.436 31.823 -0.124 0.000 0.982 246 V HN 0.496 nan 8.190 nan 0.000 0.443 247 T N 6.114 120.605 114.554 -0.106 0.000 2.749 247 T HA 0.439 4.790 4.350 0.000 0.000 0.287 247 T C -0.287 174.349 174.700 -0.106 0.000 0.970 247 T CA -0.686 61.348 62.100 -0.110 0.000 0.980 247 T CB 0.614 69.431 68.868 -0.085 0.000 0.924 247 T HN 0.386 nan 8.240 nan 0.000 0.456 248 K N 2.844 123.171 120.400 -0.121 0.000 2.323 248 K HA 0.662 4.982 4.320 0.000 0.000 0.259 248 K C -0.382 176.199 176.600 -0.031 0.000 0.947 248 K CA -0.648 55.588 56.287 -0.085 0.000 0.819 248 K CB 1.995 34.426 32.500 -0.115 0.000 1.109 248 K HN 0.780 nan 8.250 nan 0.000 0.429 249 S N 1.372 117.088 115.700 0.028 0.000 2.618 249 S HA 0.810 5.280 4.470 0.000 0.000 0.277 249 S C -0.729 173.985 174.600 0.190 0.000 1.138 249 S CA -0.961 57.276 58.200 0.061 0.000 0.844 249 S CB 1.190 64.386 63.200 -0.007 0.000 1.127 249 S HN 0.468 nan 8.310 nan 0.000 0.474 250 F N -0.850 119.187 119.950 0.146 0.000 2.603 250 F HA 0.672 5.199 4.527 0.000 0.000 0.317 250 F C -0.940 174.971 175.800 0.185 0.000 1.066 250 F CA -1.083 57.002 58.000 0.141 0.000 0.941 250 F CB 1.236 40.319 39.000 0.140 0.000 1.291 250 F HN 0.612 nan 8.300 nan 0.000 0.472 251 N N 2.737 121.632 118.700 0.325 0.000 2.419 251 N HA 0.261 5.001 4.740 0.000 0.000 0.277 251 N C -0.463 175.282 175.510 0.391 0.000 1.006 251 N CA -0.831 52.362 53.050 0.239 0.000 0.923 251 N CB 1.857 40.425 38.487 0.134 0.000 1.140 251 N HN 0.566 nan 8.380 nan 0.000 0.488 252 R N 0.000 120.733 120.500 0.388 0.000 2.786 252 R HA 0.000 4.340 4.340 0.000 0.000 0.208 252 R CA 0.000 56.320 56.100 0.367 0.000 0.921 252 R CB 0.000 30.394 30.300 0.156 0.000 0.687 252 R HN 0.000 nan 8.270 nan 0.000 0.535