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 3kym_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPGT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ YDKWPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 0.792 121.359 120.570 -0.005 0.000 2.996 2 I HA 0.029 4.199 4.170 0.000 0.000 0.285 2 I C 0.554 176.665 176.117 -0.010 0.000 1.173 2 I CA 0.422 61.719 61.300 -0.004 0.000 1.396 2 I CB -0.695 37.300 38.000 -0.009 0.000 1.470 2 I HN 0.223 nan 8.210 nan 0.000 0.586 3 Q N 5.567 125.369 119.800 0.005 0.000 2.373 3 Q HA 0.412 4.752 4.340 0.000 0.000 0.255 3 Q C -0.323 175.690 176.000 0.020 0.000 0.980 3 Q CA 0.276 56.087 55.803 0.013 0.000 0.882 3 Q CB 0.840 29.591 28.738 0.021 0.000 1.249 3 Q HN 0.421 nan 8.270 nan 0.000 0.438 4 M N 1.427 121.045 119.600 0.030 0.000 2.294 4 M HA 0.320 4.800 4.480 0.000 0.000 0.335 4 M C -0.756 175.580 176.300 0.060 0.000 1.079 4 M CA -0.305 55.016 55.300 0.036 0.000 0.982 4 M CB 1.572 34.182 32.600 0.018 0.000 1.651 4 M HN 0.394 nan 8.290 nan 0.000 0.437 5 T N 3.303 117.897 114.554 0.066 0.000 2.874 5 T HA 0.345 4.696 4.350 0.000 0.000 0.321 5 T C -0.122 174.638 174.700 0.099 0.000 1.075 5 T CA -0.265 61.881 62.100 0.078 0.000 0.966 5 T CB 0.376 69.285 68.868 0.069 0.000 1.001 5 T HN 0.507 nan 8.240 nan 0.000 0.476 6 Q N 2.881 122.746 119.800 0.108 0.000 2.431 6 Q HA 0.463 4.803 4.340 0.000 0.000 0.249 6 Q C -0.230 175.841 176.000 0.118 0.000 1.025 6 Q CA -0.499 55.385 55.803 0.134 0.000 0.835 6 Q CB 0.677 29.508 28.738 0.154 0.000 1.207 6 Q HN 0.715 nan 8.270 nan 0.000 0.490 7 S N 3.587 119.358 115.700 0.117 0.000 2.578 7 S HA 0.752 5.222 4.470 0.000 0.000 0.301 7 S C -2.508 172.150 174.600 0.097 0.000 1.091 7 S CA -1.437 56.819 58.200 0.093 0.000 1.032 7 S CB 1.662 64.908 63.200 0.077 0.000 1.064 7 S HN 0.362 nan 8.310 nan 0.000 0.508 8 P HA 0.284 nan 4.420 nan 0.000 0.277 8 P C 0.801 178.148 177.300 0.078 0.000 1.271 8 P CA -0.300 62.841 63.100 0.069 0.000 0.795 8 P CB 0.212 31.946 31.700 0.057 0.000 1.101 9 G N -1.501 107.341 108.800 0.070 0.000 2.920 9 G HA2 0.123 4.083 3.960 0.000 0.000 0.208 9 G HA3 0.123 4.083 3.960 0.000 0.000 0.208 9 G C 0.372 175.315 174.900 0.072 0.000 1.159 9 G CA 0.545 45.689 45.100 0.072 0.000 0.784 9 G HN 0.710 nan 8.290 nan 0.000 0.535 10 T N -1.144 113.455 114.554 0.074 0.000 2.830 10 T HA 0.512 4.862 4.350 0.000 0.000 0.322 10 T C -2.578 172.173 174.700 0.085 0.000 1.501 10 T CA -0.455 61.695 62.100 0.083 0.000 1.036 10 T CB 1.641 70.552 68.868 0.071 0.000 1.379 10 T HN 0.098 nan 8.240 nan 0.000 0.493 11 L N 2.645 123.931 121.223 0.105 0.000 2.588 11 L HA 0.699 5.039 4.340 0.000 0.000 0.263 11 L C -1.147 175.805 176.870 0.137 0.000 0.935 11 L CA -0.228 54.673 54.840 0.101 0.000 0.891 11 L CB 2.027 44.134 42.059 0.080 0.000 1.318 11 L HN 0.678 nan 8.230 nan 0.000 0.409 12 S N 5.878 121.656 115.700 0.130 0.000 2.594 12 S HA 0.848 5.318 4.470 0.000 0.000 0.322 12 S C -0.418 174.273 174.600 0.152 0.000 1.085 12 S CA -0.371 57.928 58.200 0.164 0.000 1.116 12 S CB 0.777 64.076 63.200 0.165 0.000 0.979 12 S HN 0.477 nan 8.310 nan 0.000 0.465 13 L N 1.156 122.495 121.223 0.193 0.000 2.257 13 L HA 0.629 4.969 4.340 0.000 0.000 0.257 13 L C 0.072 177.064 176.870 0.203 0.000 1.033 13 L CA -0.838 54.100 54.840 0.164 0.000 0.835 13 L CB 1.759 43.895 42.059 0.128 0.000 1.398 13 L HN 0.381 nan 8.230 nan 0.000 0.429 14 S N 0.880 116.667 115.700 0.145 0.000 2.585 14 S HA 0.427 4.897 4.470 0.000 0.000 0.277 14 S C -2.543 172.193 174.600 0.228 0.000 1.241 14 S CA -1.082 57.196 58.200 0.131 0.000 1.041 14 S CB 1.013 64.246 63.200 0.054 0.000 0.987 14 S HN 0.298 nan 8.310 nan 0.000 0.512 15 P HA 0.170 nan 4.420 nan 0.000 0.264 15 P C 0.958 178.320 177.300 0.103 0.000 1.193 15 P CA 0.871 64.144 63.100 0.287 0.000 0.763 15 P CB 0.237 32.095 31.700 0.263 0.000 0.810 16 G N 2.583 111.404 108.800 0.036 0.000 2.397 16 G HA2 -0.192 3.768 3.960 0.000 0.000 0.211 16 G HA3 -0.192 3.768 3.960 0.000 0.000 0.211 16 G C 0.116 175.000 174.900 -0.028 0.000 1.077 16 G CA -0.339 44.758 45.100 -0.006 0.000 0.649 16 G HN 0.550 nan 8.290 nan 0.000 0.511 17 E N 1.252 121.447 120.200 -0.007 0.000 2.438 17 E HA 0.290 4.641 4.350 0.000 0.000 0.261 17 E C 0.746 177.307 176.600 -0.066 0.000 1.103 17 E CA 0.048 56.435 56.400 -0.023 0.000 0.959 17 E CB 0.498 30.202 29.700 0.007 0.000 0.958 17 E HN 0.597 nan 8.360 nan 0.000 0.447 18 R N 0.535 120.991 120.500 -0.072 0.000 2.297 18 R HA 0.458 4.799 4.340 0.000 0.000 0.308 18 R C -1.158 175.075 176.300 -0.112 0.000 1.029 18 R CA -0.334 55.701 56.100 -0.109 0.000 0.929 18 R CB 0.957 31.200 30.300 -0.095 0.000 1.046 18 R HN 0.438 nan 8.270 nan 0.000 0.461 19 A N 3.213 125.934 122.820 -0.165 0.000 2.324 19 A HA 0.554 4.874 4.320 0.000 0.000 0.330 19 A C -0.837 176.632 177.584 -0.192 0.000 1.165 19 A CA -0.592 51.345 52.037 -0.168 0.000 0.813 19 A CB 1.821 20.689 19.000 -0.221 0.000 1.197 19 A HN 0.756 nan 8.150 nan 0.000 0.484 20 T N 2.330 116.794 114.554 -0.149 0.000 2.879 20 T HA 0.559 4.909 4.350 0.000 0.000 0.290 20 T C -1.040 173.590 174.700 -0.117 0.000 0.993 20 T CA -0.126 61.888 62.100 -0.144 0.000 0.975 20 T CB 0.674 69.487 68.868 -0.091 0.000 0.981 20 T HN 0.418 nan 8.240 nan 0.000 0.439 21 L N 2.433 123.564 121.223 -0.154 0.000 2.346 21 L HA 0.689 5.029 4.340 0.000 0.000 0.276 21 L C 0.330 177.261 176.870 0.102 0.000 1.006 21 L CA -0.628 54.180 54.840 -0.053 0.000 0.817 21 L CB 2.088 44.074 42.059 -0.121 0.000 1.272 21 L HN 0.610 nan 8.230 nan 0.000 0.421 22 S N 2.183 117.999 115.700 0.193 0.000 2.422 22 S HA 0.530 5.000 4.470 0.000 0.000 0.308 22 S C -0.604 174.202 174.600 0.343 0.000 1.097 22 S CA -0.531 57.814 58.200 0.241 0.000 1.099 22 S CB 0.674 63.959 63.200 0.142 0.000 0.976 22 S HN 0.750 nan 8.310 nan 0.000 0.471 23 c N 6.091 124.952 118.600 0.436 0.000 2.456 23 c HA 0.817 5.388 4.570 0.000 0.000 0.325 23 c C -0.435 173.819 174.090 0.273 0.000 1.217 23 c CA -0.484 56.011 56.329 0.278 0.000 1.687 23 c CB 0.546 43.079 42.510 0.037 0.000 2.270 23 c HN 1.081 nan 8.230 nan 0.000 0.499 24 R N 2.887 123.496 120.500 0.182 0.000 2.707 24 R HA 0.724 5.064 4.340 0.000 0.000 0.272 24 R C -0.986 175.386 176.300 0.120 0.000 1.011 24 R CA -0.412 55.789 56.100 0.169 0.000 0.893 24 R CB 2.159 32.526 30.300 0.112 0.000 1.233 24 R HN 0.876 nan 8.270 nan 0.000 0.464 25 A N 0.269 123.162 122.820 0.123 0.000 2.313 25 A HA 0.441 4.761 4.320 0.000 0.000 0.323 25 A C 0.384 178.004 177.584 0.060 0.000 1.133 25 A CA -0.585 51.500 52.037 0.081 0.000 0.847 25 A CB 1.246 20.303 19.000 0.095 0.000 1.308 25 A HN 0.754 nan 8.150 nan 0.000 0.475 26 S N -0.778 114.948 115.700 0.043 0.000 2.634 26 S HA 0.311 4.782 4.470 0.000 0.000 0.221 26 S C 0.207 174.828 174.600 0.034 0.000 0.952 26 S CA 0.243 58.464 58.200 0.036 0.000 0.930 26 S CB -0.762 62.455 63.200 0.028 0.000 0.780 26 S HN 0.862 nan 8.310 nan 0.000 0.498 27 Q N -1.024 118.802 119.800 0.043 0.000 2.829 27 Q HA 0.442 4.782 4.340 0.000 0.000 0.296 27 Q C -1.068 174.967 176.000 0.059 0.000 0.893 27 Q CA -0.903 54.926 55.803 0.042 0.000 0.772 27 Q CB 0.444 29.203 28.738 0.037 0.000 1.489 27 Q HN -0.024 nan 8.270 nan 0.000 0.420 28 S N -0.334 115.400 115.700 0.056 0.000 2.552 28 S HA 0.198 4.668 4.470 0.000 0.000 0.289 28 S C 0.512 175.171 174.600 0.099 0.000 1.304 28 S CA 0.469 58.714 58.200 0.075 0.000 1.063 28 S CB 0.216 63.451 63.200 0.059 0.000 0.848 28 S HN 0.893 nan 8.310 nan 0.000 0.499 29 V N 1.807 121.810 119.914 0.148 0.000 3.199 29 V HA 0.273 4.393 4.120 0.000 0.000 0.331 29 V C 0.886 177.096 176.094 0.193 0.000 1.446 29 V CA 0.309 62.695 62.300 0.144 0.000 1.120 29 V CB -1.248 30.614 31.823 0.065 0.000 1.051 29 V HN 1.188 nan 8.190 nan 0.000 0.495 30 S N 1.783 117.594 115.700 0.185 0.000 4.158 30 S HA -0.423 4.048 4.470 0.000 0.000 0.538 30 S C 1.249 175.916 174.600 0.113 0.000 1.651 30 S CA 2.635 60.912 58.200 0.128 0.000 4.023 30 S CB -2.151 61.118 63.200 0.115 0.000 1.272 30 S HN 2.334 nan 8.310 nan 0.000 0.455 31 S N -0.111 115.464 115.700 -0.207 0.000 3.025 31 S HA 0.498 4.968 4.470 0.000 0.000 0.251 31 S C -0.722 173.454 174.600 -0.708 0.000 0.954 31 S CA -0.529 57.486 58.200 -0.308 0.000 1.092 31 S CB -0.018 63.044 63.200 -0.230 0.000 1.079 31 S HN 0.662 nan 8.310 nan 0.000 0.543 32 Y N 2.023 122.099 120.300 -0.374 0.000 2.812 32 Y HA 0.589 5.139 4.550 0.000 0.000 0.354 32 Y C 0.066 175.157 175.900 -1.349 0.000 1.276 32 Y CA -0.917 56.598 58.100 -0.975 0.000 1.639 32 Y CB 0.345 38.383 38.460 -0.703 0.000 1.741 32 Y HN 0.371 nan 8.280 nan 0.000 0.479 33 L N 1.630 122.354 121.223 -0.832 0.000 2.386 33 L HA 0.914 5.254 4.340 0.000 0.000 0.271 33 L C -0.998 175.751 176.870 -0.202 0.000 0.993 33 L CA -0.661 53.790 54.840 -0.648 0.000 0.819 33 L CB 1.931 43.347 42.059 -1.071 0.000 1.294 33 L HN 0.320 nan 8.230 nan 0.000 0.414 34 A N 3.808 126.541 122.820 -0.144 0.000 2.449 34 A HA 0.704 5.024 4.320 0.000 0.000 0.302 34 A C -2.197 175.255 177.584 -0.220 0.000 1.048 34 A CA -0.459 51.578 52.037 -0.001 0.000 0.708 34 A CB 1.074 20.199 19.000 0.207 0.000 1.274 34 A HN 0.706 nan 8.150 nan 0.000 0.410 35 W N 0.686 121.893 121.300 -0.155 0.000 2.573 35 W HA 0.675 5.335 4.660 0.000 0.000 0.326 35 W C -1.146 175.241 176.519 -0.221 0.000 1.049 35 W CA 0.101 57.428 57.345 -0.029 0.000 1.220 35 W CB 1.581 31.073 29.460 0.053 0.000 1.373 35 W HN 0.596 nan 8.180 nan 0.000 0.507 36 Y N 1.663 122.239 120.300 0.460 0.000 2.391 36 Y HA 0.294 4.844 4.550 0.000 0.000 0.341 36 Y C 0.051 176.108 175.900 0.262 0.000 0.965 36 Y CA -1.269 57.022 58.100 0.319 0.000 1.067 36 Y CB 1.933 40.575 38.460 0.304 0.000 1.199 36 Y HN 0.279 nan 8.280 nan 0.000 0.450 37 Q N 3.312 123.237 119.800 0.207 0.000 2.271 37 Q HA 0.324 4.665 4.340 0.000 0.000 0.258 37 Q C -1.204 174.776 176.000 -0.034 0.000 0.936 37 Q CA -0.741 54.999 55.803 -0.106 0.000 0.909 37 Q CB 1.519 30.125 28.738 -0.220 0.000 1.253 37 Q HN 0.801 nan 8.270 nan 0.000 0.440 38 Q N 4.026 123.757 119.800 -0.115 0.000 2.490 38 Q HA 0.258 4.598 4.340 0.000 0.000 0.255 38 Q C -1.297 174.661 176.000 -0.070 0.000 0.997 38 Q CA -0.434 55.359 55.803 -0.015 0.000 0.709 38 Q CB 0.984 29.800 28.738 0.130 0.000 1.255 38 Q HN 0.502 nan 8.270 nan 0.000 0.486 39 K N 3.761 124.126 120.400 -0.058 0.000 2.485 39 K HA 0.093 4.414 4.320 0.000 0.000 0.277 39 K C -2.206 174.398 176.600 0.007 0.000 0.990 39 K CA -1.022 55.252 56.287 -0.021 0.000 0.994 39 K CB 0.263 32.763 32.500 0.001 0.000 0.906 39 K HN 0.425 nan 8.250 nan 0.000 0.488 40 P HA -0.111 nan 4.420 nan 0.000 0.256 40 P C 0.568 177.883 177.300 0.024 0.000 1.173 40 P CA 0.896 64.014 63.100 0.031 0.000 0.768 40 P CB 0.430 32.157 31.700 0.044 0.000 0.758 41 G N 2.186 110.998 108.800 0.020 0.000 2.199 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 41 G C 0.239 175.144 174.900 0.008 0.000 0.982 41 G CA -0.020 45.088 45.100 0.013 0.000 0.632 41 G HN 0.569 nan 8.290 nan 0.000 0.529 42 Q N -0.150 119.656 119.800 0.010 0.000 2.239 42 Q HA 0.756 5.096 4.340 0.000 0.000 0.193 42 Q C 0.703 176.705 176.000 0.003 0.000 1.004 42 Q CA -0.216 55.590 55.803 0.006 0.000 1.040 42 Q CB 1.216 29.959 28.738 0.008 0.000 1.149 42 Q HN 0.682 nan 8.270 nan 0.000 0.535 43 A N 0.796 123.617 122.820 0.002 0.000 2.257 43 A HA 0.586 4.906 4.320 0.000 0.000 0.289 43 A C -2.333 175.263 177.584 0.019 0.000 1.095 43 A CA -1.213 50.824 52.037 -0.001 0.000 0.836 43 A CB -0.162 18.836 19.000 -0.003 0.000 1.111 43 A HN 0.378 nan 8.150 nan 0.000 0.497 44 P HA 0.533 nan 4.420 nan 0.000 0.279 44 P C -0.950 176.426 177.300 0.127 0.000 1.252 44 P CA -0.412 62.743 63.100 0.091 0.000 0.811 44 P CB 0.772 32.522 31.700 0.084 0.000 1.035 45 R N 0.780 121.378 120.500 0.164 0.000 2.795 45 R HA 0.683 5.023 4.340 0.000 0.000 0.275 45 R C -1.083 175.325 176.300 0.180 0.000 0.981 45 R CA -1.235 54.956 56.100 0.152 0.000 0.917 45 R CB 0.429 30.758 30.300 0.048 0.000 1.202 45 R HN 0.167 nan 8.270 nan 0.000 0.469 46 L N 2.915 124.199 121.223 0.102 0.000 2.477 46 L HA 0.118 4.458 4.340 0.000 0.000 0.272 46 L C -0.089 176.730 176.870 -0.085 0.000 1.157 46 L CA 0.344 55.122 54.840 -0.102 0.000 0.889 46 L CB 0.243 42.263 42.059 -0.065 0.000 1.158 46 L HN 0.844 nan 8.230 nan 0.000 0.473 47 L N 4.776 125.933 121.223 -0.110 0.000 2.370 47 L HA 0.247 4.587 4.340 0.000 0.000 0.191 47 L C 0.221 177.101 176.870 0.016 0.000 1.203 47 L CA -0.132 54.659 54.840 -0.082 0.000 0.825 47 L CB -0.044 41.983 42.059 -0.054 0.000 1.048 47 L HN 0.430 nan 8.230 nan 0.000 0.487 48 I N -0.296 120.331 120.570 0.096 0.000 2.498 48 I HA 0.269 4.439 4.170 0.000 0.000 0.301 48 I C -0.597 175.632 176.117 0.186 0.000 0.984 48 I CA -0.535 60.848 61.300 0.138 0.000 1.204 48 I CB 1.030 39.151 38.000 0.202 0.000 1.362 48 I HN 0.165 nan 8.210 nan 0.000 0.471 49 Y N 0.925 121.259 120.300 0.058 0.000 2.581 49 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 49 Y C -0.312 175.660 175.900 0.120 0.000 1.036 49 Y CA -1.328 56.824 58.100 0.086 0.000 1.042 49 Y CB 1.093 39.573 38.460 0.033 0.000 1.289 49 Y HN 0.590 nan 8.280 nan 0.000 0.471 50 D N 1.663 122.216 120.400 0.254 0.000 2.701 50 D HA -0.272 4.369 4.640 0.000 0.000 0.235 50 D C 1.208 177.466 176.300 -0.071 0.000 1.155 50 D CA 1.758 55.806 54.000 0.080 0.000 0.649 50 D CB -1.245 39.574 40.800 0.033 0.000 1.050 50 D HN 1.553 nan 8.370 nan 0.000 0.425 51 A N -1.269 121.531 122.820 -0.034 0.000 2.617 51 A HA -0.401 3.919 4.320 0.000 0.000 0.236 51 A C 1.804 179.435 177.584 0.079 0.000 0.514 51 A CA 3.036 55.100 52.037 0.045 0.000 1.126 51 A CB -1.735 17.326 19.000 0.103 0.000 1.393 51 A HN 1.105 nan 8.150 nan 0.000 0.693 52 S N -1.073 114.608 115.700 -0.031 0.000 2.649 52 S HA 0.238 4.708 4.470 0.000 0.000 0.246 52 S C 0.139 174.663 174.600 -0.128 0.000 1.057 52 S CA 0.602 58.775 58.200 -0.046 0.000 1.051 52 S CB -0.034 63.145 63.200 -0.035 0.000 1.018 52 S HN 0.611 nan 8.310 nan 0.000 0.569 53 N N 2.389 120.914 118.700 -0.292 0.000 2.479 53 N HA 0.322 5.062 4.740 0.000 0.000 0.285 53 N C -0.722 174.585 175.510 -0.337 0.000 1.075 53 N CA -0.180 52.614 53.050 -0.426 0.000 0.967 53 N CB 1.294 39.316 38.487 -0.776 0.000 1.137 53 N HN 0.341 nan 8.380 nan 0.000 0.472 54 R N 0.893 121.324 120.500 -0.116 0.000 2.349 54 R HA 0.484 4.824 4.340 0.000 0.000 0.299 54 R C -0.205 176.192 176.300 0.162 0.000 1.027 54 R CA -0.566 55.549 56.100 0.025 0.000 0.958 54 R CB 0.756 31.078 30.300 0.036 0.000 1.047 54 R HN 0.631 nan 8.270 nan 0.000 0.468 55 A N 2.751 125.704 122.820 0.222 0.000 2.386 55 A HA 0.183 4.503 4.320 0.000 0.000 0.248 55 A C 0.066 177.709 177.584 0.098 0.000 1.082 55 A CA -0.035 52.124 52.037 0.203 0.000 0.789 55 A CB 0.666 19.732 19.000 0.110 0.000 1.025 55 A HN 0.714 nan 8.150 nan 0.000 0.490 56 T N 0.445 115.044 114.554 0.074 0.000 2.899 56 T HA 0.508 4.858 4.350 0.000 0.000 0.295 56 T C 1.498 176.214 174.700 0.026 0.000 1.033 56 T CA 1.274 63.403 62.100 0.048 0.000 1.084 56 T CB 0.907 69.801 68.868 0.043 0.000 0.979 56 T HN 1.978 nan 8.240 nan 0.000 0.532 57 G N 2.355 111.170 108.800 0.025 0.000 2.956 57 G HA2 -0.206 3.754 3.960 0.000 0.000 0.210 57 G HA3 -0.206 3.754 3.960 0.000 0.000 0.210 57 G C 0.132 175.044 174.900 0.021 0.000 1.316 57 G CA -0.320 44.791 45.100 0.018 0.000 0.819 57 G HN 0.680 nan 8.290 nan 0.000 0.544 58 I N 4.593 125.167 120.570 0.006 0.000 2.826 58 I HA 0.207 4.377 4.170 0.000 0.000 0.295 58 I C -1.343 174.817 176.117 0.071 0.000 1.213 58 I CA -1.630 59.662 61.300 -0.013 0.000 1.436 58 I CB -0.373 37.586 38.000 -0.068 0.000 1.348 58 I HN 0.188 nan 8.210 nan 0.000 0.570 59 P HA 0.226 nan 4.420 nan 0.000 0.281 59 P C 0.225 177.657 177.300 0.221 0.000 1.249 59 P CA -0.515 62.698 63.100 0.189 0.000 0.810 59 P CB 1.011 32.839 31.700 0.213 0.000 1.008 60 A N 3.400 126.284 122.820 0.107 0.000 2.070 60 A HA -0.188 4.132 4.320 0.000 0.000 0.220 60 A C 1.996 179.591 177.584 0.018 0.000 1.159 60 A CA 1.178 53.251 52.037 0.060 0.000 0.656 60 A CB -0.943 18.072 19.000 0.025 0.000 0.800 60 A HN 0.678 nan 8.150 nan 0.000 0.453 61 R N -1.677 118.806 120.500 -0.028 0.000 2.293 61 R HA -0.022 4.318 4.340 0.000 0.000 0.219 61 R C -0.572 175.549 176.300 -0.299 0.000 1.091 61 R CA 0.474 56.469 56.100 -0.174 0.000 1.004 61 R CB -0.573 29.577 30.300 -0.249 0.000 0.865 61 R HN 0.339 nan 8.270 nan 0.000 0.469 62 F N 2.159 122.066 119.950 -0.072 0.000 2.420 62 F HA 0.243 4.770 4.527 0.000 0.000 0.352 62 F C 0.280 176.017 175.800 -0.105 0.000 1.108 62 F CA -0.215 57.727 58.000 -0.097 0.000 1.162 62 F CB 1.576 40.541 39.000 -0.057 0.000 1.118 62 F HN 0.061 nan 8.300 nan 0.000 0.510 63 S N 1.615 117.314 115.700 -0.001 0.000 2.572 63 S HA 0.830 5.300 4.470 0.000 0.000 0.274 63 S C -0.608 173.924 174.600 -0.113 0.000 1.150 63 S CA -0.931 57.241 58.200 -0.047 0.000 0.944 63 S CB 1.481 64.641 63.200 -0.066 0.000 1.071 63 S HN 0.873 nan 8.310 nan 0.000 0.479 64 G N 0.771 109.526 108.800 -0.074 0.000 2.420 64 G HA2 0.748 4.708 3.960 0.000 0.000 0.331 64 G HA3 0.748 4.708 3.960 0.000 0.000 0.331 64 G C -0.492 174.421 174.900 0.022 0.000 1.168 64 G CA -0.441 44.622 45.100 -0.062 0.000 0.936 64 G HN 1.569 nan 8.290 nan 0.000 0.479 65 S N -0.261 115.492 115.700 0.090 0.000 2.643 65 S HA 0.938 5.408 4.470 0.000 0.000 0.270 65 S C -0.095 174.625 174.600 0.200 0.000 1.166 65 S CA 0.318 58.583 58.200 0.108 0.000 0.815 65 S CB 1.533 64.747 63.200 0.023 0.000 1.139 65 S HN 2.668 nan 8.310 nan 0.000 0.472 66 G N -0.078 108.766 108.800 0.074 0.000 2.479 66 G HA2 0.413 4.373 3.960 0.000 0.000 0.686 66 G HA3 0.413 4.373 3.960 0.000 0.000 0.686 66 G C -0.593 174.177 174.900 -0.217 0.000 1.295 66 G CA -0.151 44.863 45.100 -0.143 0.000 0.922 66 G HN 1.805 nan 8.290 nan 0.000 0.582 67 S N -0.950 114.376 115.700 -0.624 0.000 2.556 67 S HA 0.764 5.234 4.470 0.000 0.000 0.280 67 S C 0.842 175.187 174.600 -0.426 0.000 1.141 67 S CA 1.471 59.464 58.200 -0.345 0.000 0.883 67 S CB 0.925 64.061 63.200 -0.106 0.000 1.103 67 S HN 2.947 nan 8.310 nan 0.000 0.453 68 G N 2.655 111.383 108.800 -0.121 0.000 5.064 68 G HA2 -0.300 3.660 3.960 0.000 0.000 0.277 68 G HA3 -0.300 3.660 3.960 0.000 0.000 0.277 68 G C 0.890 175.803 174.900 0.023 0.000 1.580 68 G CA 1.218 46.295 45.100 -0.038 0.000 1.109 68 G HN 1.891 nan 8.290 nan 0.000 0.695 69 T N -2.353 112.129 114.554 -0.120 0.000 3.009 69 T HA 0.507 4.857 4.350 0.000 0.000 0.267 69 T C 0.257 174.936 174.700 -0.035 0.000 0.942 69 T CA 1.267 63.373 62.100 0.009 0.000 0.883 69 T CB 1.126 69.998 68.868 0.006 0.000 1.192 69 T HN 0.713 nan 8.240 nan 0.000 0.524 70 E N 0.211 120.194 120.200 -0.362 0.000 2.241 70 E HA 0.554 4.904 4.350 0.000 0.000 0.263 70 E C -1.970 174.302 176.600 -0.547 0.000 0.882 70 E CA -0.677 55.568 56.400 -0.258 0.000 0.769 70 E CB 1.597 31.208 29.700 -0.148 0.000 1.185 70 E HN 0.335 nan 8.360 nan 0.000 0.415 71 F N 0.886 120.906 119.950 0.117 0.000 2.565 71 F HA 0.393 4.920 4.527 0.000 0.000 0.313 71 F C 0.174 176.144 175.800 0.282 0.000 1.091 71 F CA -0.607 57.513 58.000 0.200 0.000 0.915 71 F CB 2.622 41.769 39.000 0.244 0.000 1.208 71 F HN 0.101 nan 8.300 nan 0.000 0.453 72 T N 3.784 118.578 114.554 0.401 0.000 2.847 72 T HA 0.455 4.805 4.350 0.000 0.000 0.291 72 T C -1.350 173.259 174.700 -0.151 0.000 0.998 72 T CA -0.401 61.779 62.100 0.132 0.000 0.967 72 T CB 1.066 69.949 68.868 0.025 0.000 0.954 72 T HN 0.380 nan 8.240 nan 0.000 0.441 73 L N 4.374 125.221 121.223 -0.626 0.000 2.289 73 L HA 0.683 5.024 4.340 0.000 0.000 0.285 73 L C -0.314 176.246 176.870 -0.516 0.000 1.049 73 L CA 0.297 54.573 54.840 -0.940 0.000 0.804 73 L CB 1.163 42.138 42.059 -1.805 0.000 1.195 73 L HN 0.563 nan 8.230 nan 0.000 0.428 74 T N 6.452 120.781 114.554 -0.375 0.000 2.812 74 T HA 0.581 4.931 4.350 0.000 0.000 0.282 74 T C -0.270 174.228 174.700 -0.336 0.000 0.990 74 T CA -0.122 61.802 62.100 -0.293 0.000 0.960 74 T CB 0.936 69.684 68.868 -0.201 0.000 0.948 74 T HN 0.431 nan 8.240 nan 0.000 0.438 75 I N 2.910 123.246 120.570 -0.391 0.000 2.371 75 I HA 0.216 4.386 4.170 0.000 0.000 0.282 75 I C 1.697 177.591 176.117 -0.371 0.000 1.031 75 I CA -0.614 60.370 61.300 -0.527 0.000 1.180 75 I CB 1.427 39.022 38.000 -0.675 0.000 1.336 75 I HN 0.768 nan 8.210 nan 0.000 0.467 76 S N 3.598 119.108 115.700 -0.316 0.000 2.359 76 S HA -0.129 4.341 4.470 0.000 0.000 0.222 76 S C 1.019 175.509 174.600 -0.183 0.000 1.038 76 S CA 1.144 59.219 58.200 -0.208 0.000 1.051 76 S CB 0.002 63.104 63.200 -0.163 0.000 0.944 76 S HN 0.545 nan 8.310 nan 0.000 0.433 77 S N 0.878 116.458 115.700 -0.200 0.000 2.707 77 S HA 0.568 5.038 4.470 0.000 0.000 0.312 77 S C -1.096 173.387 174.600 -0.196 0.000 1.116 77 S CA -0.751 57.355 58.200 -0.158 0.000 1.078 77 S CB 0.846 63.985 63.200 -0.103 0.000 0.997 77 S HN 0.436 nan 8.310 nan 0.000 0.477 78 L N 5.885 126.990 121.223 -0.198 0.000 2.565 78 L HA 0.243 4.583 4.340 0.000 0.000 0.275 78 L C 0.219 176.980 176.870 -0.183 0.000 1.137 78 L CA 0.816 55.489 54.840 -0.278 0.000 0.915 78 L CB 0.249 42.132 42.059 -0.295 0.000 1.232 78 L HN 0.595 nan 8.230 nan 0.000 0.473 79 Q N 2.574 122.267 119.800 -0.179 0.000 2.205 79 Q HA 0.294 4.634 4.340 0.000 0.000 0.249 79 Q C 1.372 177.395 176.000 0.039 0.000 0.948 79 Q CA -0.387 55.400 55.803 -0.028 0.000 0.895 79 Q CB 1.042 29.777 28.738 -0.004 0.000 1.249 79 Q HN 0.606 nan 8.270 nan 0.000 0.458 80 S N 1.406 117.247 115.700 0.236 0.000 2.408 80 S HA -0.255 4.215 4.470 0.000 0.000 0.241 80 S C 0.952 175.766 174.600 0.357 0.000 1.080 80 S CA 2.372 60.804 58.200 0.387 0.000 1.109 80 S CB -0.061 63.259 63.200 0.200 0.000 0.966 80 S HN 0.600 nan 8.310 nan 0.000 0.449 81 E N 0.504 120.806 120.200 0.171 0.000 2.476 81 E HA 0.084 4.434 4.350 0.000 0.000 0.191 81 E C 0.382 177.054 176.600 0.121 0.000 1.064 81 E CA 0.230 56.715 56.400 0.142 0.000 0.866 81 E CB 0.055 29.820 29.700 0.109 0.000 0.952 81 E HN 0.363 nan 8.360 nan 0.000 0.492 82 D N -0.042 120.364 120.400 0.009 0.000 2.379 82 D HA 0.039 4.679 4.640 0.000 0.000 0.208 82 D C -0.461 175.805 176.300 -0.057 0.000 1.065 82 D CA 0.006 54.017 54.000 0.018 0.000 0.848 82 D CB 0.117 40.833 40.800 -0.139 0.000 0.949 82 D HN 0.162 nan 8.370 nan 0.000 0.509 83 F N 1.561 121.613 119.950 0.170 0.000 2.468 83 F HA 0.449 4.976 4.527 0.000 0.000 0.356 83 F C 0.913 176.784 175.800 0.118 0.000 1.167 83 F CA -0.300 57.788 58.000 0.147 0.000 1.135 83 F CB 0.418 39.472 39.000 0.090 0.000 1.197 83 F HN -0.176 nan 8.300 nan 0.000 0.569 84 A N 1.983 124.955 122.820 0.252 0.000 2.493 84 A HA 0.810 5.131 4.320 0.000 0.000 0.300 84 A C -1.636 175.951 177.584 0.005 0.000 1.152 84 A CA -0.765 51.294 52.037 0.037 0.000 0.643 84 A CB 0.869 19.754 19.000 -0.191 0.000 1.316 84 A HN 0.195 nan 8.150 nan 0.000 0.469 85 V N 0.200 120.002 119.914 -0.187 0.000 2.547 85 V HA 0.609 4.730 4.120 0.000 0.000 0.299 85 V C -1.486 174.349 176.094 -0.431 0.000 1.040 85 V CA -0.205 61.981 62.300 -0.190 0.000 0.913 85 V CB 1.218 32.930 31.823 -0.186 0.000 0.992 85 V HN 0.679 nan 8.190 nan 0.000 0.449 86 Y N 3.467 123.658 120.300 -0.181 0.000 2.346 86 Y HA 0.637 5.187 4.550 0.000 0.000 0.332 86 Y C -0.531 175.363 175.900 -0.010 0.000 0.985 86 Y CA -0.666 57.446 58.100 0.020 0.000 1.112 86 Y CB 1.546 40.126 38.460 0.199 0.000 1.170 86 Y HN 0.531 nan 8.280 nan 0.000 0.447 87 Y N 1.540 122.113 120.300 0.456 0.000 2.567 87 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 87 Y C 0.211 176.252 175.900 0.234 0.000 1.106 87 Y CA -1.127 57.167 58.100 0.324 0.000 1.157 87 Y CB 1.624 40.232 38.460 0.246 0.000 1.277 87 Y HN 0.689 nan 8.280 nan 0.000 0.490 88 c N 0.712 119.399 118.600 0.146 0.000 2.797 88 c HA 0.764 5.335 4.570 0.000 0.000 0.306 88 c C -1.174 172.869 174.090 -0.078 0.000 1.207 88 c CA -0.743 55.392 56.329 -0.322 0.000 1.507 88 c CB 1.412 43.302 42.510 -1.034 0.000 2.028 88 c HN 0.893 nan 8.230 nan 0.000 0.475 89 Q N 2.218 121.931 119.800 -0.144 0.000 2.331 89 Q HA 0.535 4.875 4.340 0.000 0.000 0.272 89 Q C -1.310 174.544 176.000 -0.242 0.000 1.062 89 Q CA -0.093 55.552 55.803 -0.263 0.000 0.806 89 Q CB 2.289 30.713 28.738 -0.522 0.000 1.312 89 Q HN 0.953 nan 8.270 nan 0.000 0.431 90 Q N 2.437 122.078 119.800 -0.265 0.000 2.261 90 Q HA 0.293 4.633 4.340 0.000 0.000 0.252 90 Q C -1.162 174.751 176.000 -0.144 0.000 0.915 90 Q CA -0.116 55.526 55.803 -0.268 0.000 0.915 90 Q CB 0.523 29.143 28.738 -0.196 0.000 1.204 90 Q HN 0.651 nan 8.270 nan 0.000 0.421 91 Y N 0.175 120.447 120.300 -0.047 0.000 2.629 91 Y HA 0.410 4.961 4.550 0.000 0.000 0.282 91 Y C -0.220 175.663 175.900 -0.028 0.000 0.994 91 Y CA -0.920 57.155 58.100 -0.043 0.000 1.126 91 Y CB 0.180 38.624 38.460 -0.026 0.000 1.187 91 Y HN 0.795 nan 8.280 nan 0.000 0.600 92 D N 0.818 121.200 120.400 -0.031 0.000 2.417 92 D HA 0.133 4.774 4.640 0.000 0.000 0.207 92 D C -0.305 175.969 176.300 -0.043 0.000 1.075 92 D CA 0.335 54.270 54.000 -0.108 0.000 0.851 92 D CB 0.544 41.356 40.800 0.020 0.000 0.976 92 D HN 0.354 nan 8.370 nan 0.000 0.505 93 K N -0.105 120.301 120.400 0.009 0.000 2.553 93 K HA 0.231 4.551 4.320 0.000 0.000 0.250 93 K C -1.750 174.909 176.600 0.097 0.000 0.953 93 K CA -0.710 55.610 56.287 0.055 0.000 0.800 93 K CB 1.670 34.192 32.500 0.038 0.000 1.243 93 K HN -0.133 nan 8.250 nan 0.000 0.435 94 W N 5.485 126.768 121.300 -0.030 0.000 2.181 94 W HA 0.183 4.843 4.660 0.000 0.000 0.335 94 W C -1.846 174.661 176.519 -0.020 0.000 1.310 94 W CA -0.650 56.680 57.345 -0.025 0.000 1.226 94 W CB 0.506 29.953 29.460 -0.023 0.000 1.155 94 W HN 0.450 nan 8.180 nan 0.000 0.565 95 P HA 0.221 nan 4.420 nan 0.000 0.280 95 P C -0.852 176.151 177.300 -0.495 0.000 1.272 95 P CA -0.680 61.875 63.100 -0.909 0.000 0.819 95 P CB 0.652 31.745 31.700 -1.011 0.000 1.122 96 L N 1.017 121.922 121.223 -0.531 0.000 2.559 96 L HA 0.119 4.459 4.340 0.000 0.000 0.274 96 L C 0.484 177.166 176.870 -0.313 0.000 1.205 96 L CA 0.849 55.481 54.840 -0.346 0.000 0.907 96 L CB -0.508 41.357 42.059 -0.323 0.000 1.153 96 L HN 0.573 nan 8.230 nan 0.000 0.490 97 T N 0.288 114.663 114.554 -0.300 0.000 2.893 97 T HA 0.593 4.943 4.350 0.000 0.000 0.293 97 T C -0.692 173.838 174.700 -0.283 0.000 1.027 97 T CA -0.688 61.284 62.100 -0.213 0.000 0.988 97 T CB 1.646 70.445 68.868 -0.115 0.000 1.043 97 T HN 0.146 nan 8.240 nan 0.000 0.461 98 F N 0.881 120.772 119.950 -0.098 0.000 2.482 98 F HA 0.618 5.145 4.527 0.000 0.000 0.331 98 F C 1.293 177.072 175.800 -0.036 0.000 1.115 98 F CA -0.624 57.322 58.000 -0.090 0.000 0.955 98 F CB 1.777 40.684 39.000 -0.155 0.000 1.136 98 F HN 1.006 nan 8.300 nan 0.000 0.452 99 G N 1.087 110.012 108.800 0.210 0.000 2.559 99 G HA2 0.298 4.258 3.960 0.000 0.000 0.235 99 G HA3 0.298 4.258 3.960 0.000 0.000 0.235 99 G C 0.928 175.997 174.900 0.282 0.000 1.266 99 G CA -0.086 45.125 45.100 0.184 0.000 0.847 99 G HN 0.958 nan 8.290 nan 0.000 0.583 100 G N -0.737 108.194 108.800 0.218 0.000 3.042 100 G HA2 0.534 4.494 3.960 0.000 0.000 0.212 100 G HA3 0.534 4.494 3.960 0.000 0.000 0.212 100 G C 0.863 175.919 174.900 0.260 0.000 1.166 100 G CA 0.743 45.979 45.100 0.227 0.000 0.767 100 G HN 1.931 nan 8.290 nan 0.000 0.546 101 G N -1.277 107.648 108.800 0.207 0.000 2.784 101 G HA2 0.177 4.137 3.960 0.000 0.000 0.686 101 G HA3 0.177 4.137 3.960 0.000 0.000 0.686 101 G C -0.641 174.275 174.900 0.027 0.000 1.156 101 G CA -0.463 44.620 45.100 -0.028 0.000 0.757 101 G HN 0.528 nan 8.290 nan 0.000 0.642 102 T N 1.922 116.501 114.554 0.041 0.000 2.812 102 T HA 0.567 4.917 4.350 0.000 0.000 0.282 102 T C 0.147 174.922 174.700 0.124 0.000 0.990 102 T CA -0.579 61.586 62.100 0.109 0.000 0.960 102 T CB 1.787 70.754 68.868 0.165 0.000 0.948 102 T HN 0.671 nan 8.240 nan 0.000 0.438 103 K N 3.037 123.504 120.400 0.112 0.000 2.253 103 K HA 0.513 4.833 4.320 0.000 0.000 0.277 103 K C -0.788 175.926 176.600 0.190 0.000 1.053 103 K CA -0.548 55.822 56.287 0.139 0.000 0.892 103 K CB 0.649 33.210 32.500 0.101 0.000 1.102 103 K HN 0.339 nan 8.250 nan 0.000 0.469 104 V N 4.960 125.035 119.914 0.268 0.000 2.368 104 V HA 0.153 4.273 4.120 0.000 0.000 0.266 104 V C 0.173 176.504 176.094 0.394 0.000 1.045 104 V CA -0.328 62.141 62.300 0.281 0.000 0.899 104 V CB 0.901 32.865 31.823 0.234 0.000 1.006 104 V HN 0.766 nan 8.190 nan 0.000 0.470 105 E N 4.614 125.019 120.200 0.342 0.000 2.212 105 E HA 0.465 4.815 4.350 0.000 0.000 0.270 105 E C -0.837 175.898 176.600 0.226 0.000 0.956 105 E CA -0.827 55.740 56.400 0.279 0.000 0.825 105 E CB 1.936 31.764 29.700 0.213 0.000 1.167 105 E HN 0.576 nan 8.360 nan 0.000 0.400 106 I N 3.637 124.139 120.570 -0.112 0.000 2.379 106 I HA 0.139 4.309 4.170 0.000 0.000 0.290 106 I C 0.995 177.099 176.117 -0.023 0.000 1.063 106 I CA -0.124 60.952 61.300 -0.373 0.000 1.351 106 I CB 0.465 38.004 38.000 -0.768 0.000 1.410 106 I HN 0.156 nan 8.210 nan 0.000 0.505 107 K N 7.187 127.612 120.400 0.042 0.000 2.202 107 K HA 0.473 4.794 4.320 0.000 0.000 0.264 107 K C -0.335 176.168 176.600 -0.162 0.000 1.010 107 K CA -0.305 56.041 56.287 0.099 0.000 0.940 107 K CB 1.062 33.629 32.500 0.110 0.000 0.983 107 K HN 0.629 nan 8.250 nan 0.000 0.475 108 R N -0.036 120.216 120.500 -0.412 0.000 2.733 108 R HA 0.145 4.485 4.340 0.000 0.000 0.272 108 R C -1.014 174.965 176.300 -0.535 0.000 1.029 108 R CA -0.574 55.130 56.100 -0.661 0.000 0.888 108 R CB 1.529 31.126 30.300 -1.173 0.000 1.251 108 R HN 0.856 nan 8.270 nan 0.000 0.464 109 T N -0.359 113.986 114.554 -0.348 0.000 2.926 109 T HA 0.194 4.545 4.350 0.000 0.000 0.307 109 T C 0.686 175.313 174.700 -0.122 0.000 1.059 109 T CA -0.700 61.298 62.100 -0.170 0.000 1.122 109 T CB 0.730 69.536 68.868 -0.102 0.000 0.972 109 T HN 0.207 nan 8.240 nan 0.000 0.545 110 V N 1.998 121.937 119.914 0.041 0.000 2.788 110 V HA 0.440 4.560 4.120 0.000 0.000 0.307 110 V C 0.764 176.954 176.094 0.160 0.000 1.069 110 V CA 0.131 62.539 62.300 0.181 0.000 1.173 110 V CB -0.135 31.785 31.823 0.162 0.000 0.925 110 V HN 1.288 nan 8.190 nan 0.000 0.492 111 A N 3.679 126.659 122.820 0.266 0.000 2.498 111 A HA 0.859 5.179 4.320 0.000 0.000 0.298 111 A C -0.179 177.535 177.584 0.216 0.000 1.075 111 A CA -0.333 51.829 52.037 0.210 0.000 0.714 111 A CB 1.619 20.742 19.000 0.205 0.000 1.299 111 A HN 1.399 nan 8.150 nan 0.000 0.407 112 A N 2.714 125.615 122.820 0.136 0.000 2.350 112 A HA 0.633 4.953 4.320 0.000 0.000 0.293 112 A C -2.527 175.103 177.584 0.077 0.000 1.231 112 A CA -1.327 50.761 52.037 0.085 0.000 0.883 112 A CB -0.584 18.448 19.000 0.054 0.000 1.133 112 A HN 0.438 nan 8.150 nan 0.000 0.533 113 P HA 0.187 nan 4.420 nan 0.000 0.279 113 P C -0.313 176.960 177.300 -0.046 0.000 1.318 113 P CA 0.073 63.144 63.100 -0.049 0.000 0.819 113 P CB 0.754 32.160 31.700 -0.489 0.000 0.927 114 S N 2.255 117.982 115.700 0.045 0.000 2.510 114 S HA 0.218 4.688 4.470 0.000 0.000 0.279 114 S C 0.537 175.096 174.600 -0.068 0.000 1.284 114 S CA -0.405 57.779 58.200 -0.027 0.000 1.059 114 S CB 0.236 63.516 63.200 0.133 0.000 0.901 114 S HN 0.168 nan 8.310 nan 0.000 0.491 115 V N 4.376 124.114 119.914 -0.294 0.000 2.617 115 V HA 0.622 4.742 4.120 0.000 0.000 0.298 115 V C -0.595 175.154 176.094 -0.576 0.000 1.048 115 V CA -0.464 61.680 62.300 -0.259 0.000 0.964 115 V CB 0.852 32.541 31.823 -0.223 0.000 1.004 115 V HN 0.778 nan 8.190 nan 0.000 0.466 116 F N 3.195 123.099 119.950 -0.076 0.000 2.596 116 F HA 0.616 5.143 4.527 0.000 0.000 0.311 116 F C -0.480 175.183 175.800 -0.228 0.000 1.116 116 F CA -0.403 57.486 58.000 -0.184 0.000 0.957 116 F CB 1.934 40.833 39.000 -0.168 0.000 1.250 116 F HN 0.334 nan 8.300 nan 0.000 0.444 117 I N 2.999 123.455 120.570 -0.190 0.000 2.465 117 I HA 0.581 4.751 4.170 0.000 0.000 0.291 117 I C -1.739 174.133 176.117 -0.409 0.000 1.014 117 I CA -0.503 60.725 61.300 -0.121 0.000 1.093 117 I CB 1.159 39.192 38.000 0.055 0.000 1.267 117 I HN 0.473 nan 8.210 nan 0.000 0.431 118 F N 8.405 128.382 119.950 0.044 0.000 2.460 118 F HA 0.519 5.046 4.527 0.000 0.000 0.341 118 F C -2.128 173.545 175.800 -0.213 0.000 1.130 118 F CA -2.006 55.942 58.000 -0.086 0.000 0.962 118 F CB 1.592 40.584 39.000 -0.014 0.000 1.171 118 F HN 0.281 nan 8.300 nan 0.000 0.436 119 P HA 0.201 nan 4.420 nan 0.000 0.280 119 P C -2.647 174.593 177.300 -0.101 0.000 1.244 119 P CA -1.637 61.249 63.100 -0.356 0.000 0.784 119 P CB 0.338 31.742 31.700 -0.493 0.000 0.913 120 P HA -0.061 nan 4.420 nan 0.000 0.259 120 P C 0.457 177.684 177.300 -0.123 0.000 1.163 120 P CA 0.599 63.579 63.100 -0.200 0.000 0.760 120 P CB -0.002 31.408 31.700 -0.485 0.000 0.762 121 S N 2.505 118.147 115.700 -0.097 0.000 2.533 121 S HA 0.010 4.480 4.470 0.000 0.000 0.282 121 S C 0.880 175.444 174.600 -0.060 0.000 1.304 121 S CA -0.223 57.939 58.200 -0.063 0.000 1.063 121 S CB 0.087 63.250 63.200 -0.061 0.000 0.881 121 S HN 0.294 nan 8.310 nan 0.000 0.493 122 D N 2.932 123.315 120.400 -0.028 0.000 2.239 122 D HA -0.160 4.480 4.640 0.000 0.000 0.202 122 D C 1.665 177.951 176.300 -0.024 0.000 0.993 122 D CA 1.850 55.842 54.000 -0.014 0.000 0.874 122 D CB -0.013 40.792 40.800 0.008 0.000 0.922 122 D HN 0.885 nan 8.370 nan 0.000 0.464 123 E N 0.031 120.212 120.200 -0.031 0.000 2.072 123 E HA -0.217 4.133 4.350 0.000 0.000 0.191 123 E C 1.991 178.567 176.600 -0.041 0.000 0.985 123 E CA 0.784 57.165 56.400 -0.032 0.000 0.801 123 E CB 0.106 29.786 29.700 -0.033 0.000 0.750 123 E HN 0.297 nan 8.360 nan 0.000 0.452 124 Q N 0.135 119.899 119.800 -0.059 0.000 2.016 124 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 124 Q C 2.408 178.366 176.000 -0.070 0.000 0.978 124 Q CA 1.192 56.952 55.803 -0.072 0.000 0.833 124 Q CB -0.043 28.634 28.738 -0.101 0.000 0.895 124 Q HN 0.346 nan 8.270 nan 0.000 0.427 125 L N 0.995 122.170 121.223 -0.080 0.000 2.081 125 L HA -0.271 4.069 4.340 0.000 0.000 0.212 125 L C 2.643 179.497 176.870 -0.027 0.000 1.080 125 L CA 1.406 56.204 54.840 -0.069 0.000 0.754 125 L CB -0.521 41.508 42.059 -0.051 0.000 0.893 125 L HN 0.250 nan 8.230 nan 0.000 0.433 126 K N 0.173 120.561 120.400 -0.019 0.000 2.001 126 K HA -0.200 4.121 4.320 0.000 0.000 0.214 126 K C 1.925 178.519 176.600 -0.011 0.000 1.050 126 K CA 2.019 58.301 56.287 -0.008 0.000 0.934 126 K CB -0.134 32.361 32.500 -0.008 0.000 0.718 126 K HN 0.158 nan 8.250 nan 0.000 0.443 127 S N -0.446 115.242 115.700 -0.020 0.000 2.653 127 S HA 0.038 4.508 4.470 0.000 0.000 0.233 127 S C 0.890 175.480 174.600 -0.018 0.000 0.970 127 S CA 0.838 59.027 58.200 -0.018 0.000 0.947 127 S CB 0.010 63.196 63.200 -0.023 0.000 0.771 127 S HN 0.698 nan 8.310 nan 0.000 0.538 128 G N 0.914 109.704 108.800 -0.017 0.000 2.141 128 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 128 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 128 G C 0.018 174.907 174.900 -0.018 0.000 0.984 128 G CA 0.052 45.147 45.100 -0.009 0.000 0.660 128 G HN 0.553 nan 8.290 nan 0.000 0.525 129 T N -1.004 113.523 114.554 -0.044 0.000 2.903 129 T HA 0.842 5.192 4.350 0.000 0.000 0.299 129 T C -0.436 174.190 174.700 -0.123 0.000 1.093 129 T CA 0.061 62.122 62.100 -0.065 0.000 1.002 129 T CB 2.360 71.195 68.868 -0.055 0.000 1.127 129 T HN 1.696 nan 8.240 nan 0.000 0.488 130 A N 1.454 124.179 122.820 -0.159 0.000 2.411 130 A HA 0.702 5.022 4.320 0.000 0.000 0.285 130 A C -0.395 177.042 177.584 -0.244 0.000 1.129 130 A CA -0.780 51.085 52.037 -0.287 0.000 0.736 130 A CB 1.088 19.787 19.000 -0.501 0.000 1.186 130 A HN 0.648 nan 8.150 nan 0.000 0.445 131 S N 1.557 117.129 115.700 -0.214 0.000 2.448 131 S HA 0.487 4.957 4.470 0.000 0.000 0.320 131 S C -0.023 174.489 174.600 -0.147 0.000 1.071 131 S CA -0.486 57.616 58.200 -0.163 0.000 1.113 131 S CB 1.009 64.145 63.200 -0.106 0.000 0.972 131 S HN 0.652 nan 8.310 nan 0.000 0.465 132 V N 3.783 123.592 119.914 -0.176 0.000 2.407 132 V HA 0.470 4.590 4.120 0.000 0.000 0.278 132 V C 0.045 176.203 176.094 0.106 0.000 1.037 132 V CA -0.690 61.582 62.300 -0.048 0.000 0.900 132 V CB 1.083 32.819 31.823 -0.145 0.000 0.983 132 V HN 0.584 nan 8.190 nan 0.000 0.459 133 V N 3.975 124.083 119.914 0.323 0.000 2.555 133 V HA 0.432 4.552 4.120 0.000 0.000 0.302 133 V C -0.262 176.171 176.094 0.565 0.000 1.038 133 V CA -0.421 62.120 62.300 0.403 0.000 0.887 133 V CB 1.895 33.871 31.823 0.254 0.000 0.991 133 V HN 1.048 nan 8.190 nan 0.000 0.434 134 c N 6.749 125.666 118.600 0.527 0.000 2.340 134 c HA 0.747 5.318 4.570 0.000 0.000 0.323 134 c C -0.628 173.626 174.090 0.272 0.000 1.260 134 c CA -0.653 55.873 56.329 0.329 0.000 1.464 134 c CB 0.520 43.079 42.510 0.083 0.000 2.156 134 c HN 0.815 nan 8.230 nan 0.000 0.476 135 L N 7.787 129.182 121.223 0.287 0.000 2.294 135 L HA 0.586 4.926 4.340 0.000 0.000 0.283 135 L C -0.823 176.197 176.870 0.249 0.000 1.015 135 L CA -0.047 54.972 54.840 0.299 0.000 0.831 135 L CB 0.884 43.187 42.059 0.406 0.000 1.217 135 L HN 0.600 nan 8.230 nan 0.000 0.420 136 L N 5.521 126.864 121.223 0.201 0.000 2.268 136 L HA 0.416 4.756 4.340 0.000 0.000 0.289 136 L C 0.023 177.116 176.870 0.371 0.000 1.064 136 L CA -0.196 54.747 54.840 0.172 0.000 0.824 136 L CB 0.464 42.518 42.059 -0.009 0.000 1.202 136 L HN 0.679 nan 8.230 nan 0.000 0.433 137 N N 4.018 122.928 118.700 0.350 0.000 2.399 137 N HA 0.147 4.887 4.740 0.000 0.000 0.295 137 N C -0.475 175.214 175.510 0.299 0.000 1.048 137 N CA -0.410 52.829 53.050 0.315 0.000 0.886 137 N CB 1.241 39.899 38.487 0.286 0.000 1.185 137 N HN 0.622 nan 8.380 nan 0.000 0.487 138 N N 1.533 120.335 118.700 0.171 0.000 2.556 138 N HA -0.231 4.509 4.740 0.000 0.000 0.288 138 N C -1.357 174.253 175.510 0.167 0.000 1.226 138 N CA 1.093 54.192 53.050 0.081 0.000 0.719 138 N CB -1.074 37.462 38.487 0.081 0.000 0.923 138 N HN 0.501 nan 8.380 nan 0.000 0.544 139 F N -0.475 119.527 119.950 0.087 0.000 2.894 139 F HA 0.851 5.378 4.527 0.000 0.000 0.332 139 F C -0.988 174.973 175.800 0.268 0.000 1.192 139 F CA -1.248 56.807 58.000 0.091 0.000 0.980 139 F CB 1.257 40.195 39.000 -0.104 0.000 1.448 139 F HN 0.044 nan 8.300 nan 0.000 0.514 140 Y N 0.933 121.540 120.300 0.511 0.000 2.521 140 Y HA 0.480 5.031 4.550 0.000 0.000 0.326 140 Y C -2.951 173.278 175.900 0.549 0.000 1.176 140 Y CA -1.673 56.685 58.100 0.430 0.000 1.079 140 Y CB 2.215 40.780 38.460 0.175 0.000 1.341 140 Y HN 0.531 nan 8.280 nan 0.000 0.456 141 P HA 0.216 nan 4.420 nan 0.000 0.307 141 P C 0.068 177.405 177.300 0.062 0.000 1.306 141 P CA -0.029 62.767 63.100 -0.507 0.000 0.742 141 P CB 1.029 32.502 31.700 -0.379 0.000 1.349 142 R N -0.572 119.830 120.500 -0.162 0.000 2.090 142 R HA -0.028 4.312 4.340 0.000 0.000 0.228 142 R C 0.882 177.211 176.300 0.048 0.000 1.110 142 R CA 0.822 56.764 56.100 -0.263 0.000 0.973 142 R CB -0.146 29.732 30.300 -0.703 0.000 0.869 142 R HN 0.399 nan 8.270 nan 0.000 0.440 143 E N 1.145 121.346 120.200 0.003 0.000 2.328 143 E HA 0.168 4.518 4.350 0.000 0.000 0.265 143 E C -1.409 175.215 176.600 0.040 0.000 1.057 143 E CA 0.306 56.706 56.400 0.000 0.000 0.916 143 E CB 1.158 30.833 29.700 -0.041 0.000 0.993 143 E HN 0.406 nan 8.360 nan 0.000 0.446 144 A N 4.615 127.467 122.820 0.053 0.000 2.594 144 A HA 0.583 4.904 4.320 0.000 0.000 0.295 144 A C -1.039 176.542 177.584 -0.007 0.000 1.071 144 A CA -0.738 51.326 52.037 0.045 0.000 0.685 144 A CB 1.679 20.675 19.000 -0.006 0.000 1.285 144 A HN 0.438 nan 8.150 nan 0.000 0.405 145 K N 0.637 121.017 120.400 -0.032 0.000 2.443 145 K HA 0.616 4.936 4.320 0.000 0.000 0.252 145 K C -1.967 174.592 176.600 -0.068 0.000 0.933 145 K CA -0.501 55.765 56.287 -0.036 0.000 0.792 145 K CB 2.201 34.682 32.500 -0.031 0.000 1.185 145 K HN 1.023 nan 8.250 nan 0.000 0.425 146 V N 4.056 123.931 119.914 -0.066 0.000 2.525 146 V HA 0.430 4.550 4.120 0.000 0.000 0.299 146 V C -1.604 174.421 176.094 -0.116 0.000 1.034 146 V CA -0.442 61.782 62.300 -0.128 0.000 0.863 146 V CB 1.825 33.551 31.823 -0.161 0.000 0.999 146 V HN 0.782 nan 8.190 nan 0.000 0.423 147 Q N 4.974 124.684 119.800 -0.150 0.000 2.215 147 Q HA 0.595 4.935 4.340 0.000 0.000 0.256 147 Q C -1.494 174.389 176.000 -0.195 0.000 0.972 147 Q CA 0.051 55.804 55.803 -0.083 0.000 0.889 147 Q CB 1.969 30.684 28.738 -0.038 0.000 1.281 147 Q HN 0.817 nan 8.270 nan 0.000 0.456 148 W N 1.164 122.477 121.300 0.022 0.000 2.417 148 W HA 0.433 5.093 4.660 0.000 0.000 0.315 148 W C -0.374 176.142 176.519 -0.004 0.000 1.045 148 W CA -0.572 56.792 57.345 0.033 0.000 1.221 148 W CB 1.279 30.775 29.460 0.061 0.000 1.309 148 W HN 0.204 nan 8.180 nan 0.000 0.453 149 K N 3.350 123.868 120.400 0.196 0.000 2.389 149 K HA 0.423 4.743 4.320 0.000 0.000 0.261 149 K C -0.906 175.697 176.600 0.005 0.000 1.014 149 K CA -0.736 55.590 56.287 0.064 0.000 0.920 149 K CB 1.630 34.128 32.500 -0.003 0.000 1.149 149 K HN 0.162 nan 8.250 nan 0.000 0.444 150 V N 4.165 124.013 119.914 -0.111 0.000 2.304 150 V HA 0.057 4.177 4.120 0.000 0.000 0.269 150 V C -0.069 175.790 176.094 -0.392 0.000 1.036 150 V CA -0.454 61.614 62.300 -0.387 0.000 0.840 150 V CB 0.534 32.044 31.823 -0.522 0.000 1.036 150 V HN 0.861 nan 8.190 nan 0.000 0.466 151 D N 4.323 124.526 120.400 -0.328 0.000 2.746 151 D HA -0.188 4.452 4.640 0.000 0.000 0.236 151 D C 0.871 177.100 176.300 -0.118 0.000 1.129 151 D CA 0.995 54.885 54.000 -0.185 0.000 0.691 151 D CB -0.978 39.759 40.800 -0.105 0.000 1.077 151 D HN 0.845 nan 8.370 nan 0.000 0.432 152 N N -2.438 116.200 118.700 -0.105 0.000 2.900 152 N HA -0.233 4.507 4.740 0.000 0.000 0.240 152 N C -0.092 175.383 175.510 -0.058 0.000 0.953 152 N CA 1.410 54.420 53.050 -0.067 0.000 0.950 152 N CB -0.893 37.563 38.487 -0.051 0.000 1.102 152 N HN 0.622 nan 8.380 nan 0.000 0.593 153 A N 0.219 122.990 122.820 -0.083 0.000 2.276 153 A HA 0.548 4.868 4.320 0.000 0.000 0.300 153 A C 0.146 177.709 177.584 -0.035 0.000 1.235 153 A CA -0.401 51.596 52.037 -0.067 0.000 0.867 153 A CB 0.504 19.441 19.000 -0.104 0.000 1.137 153 A HN 0.238 nan 8.150 nan 0.000 0.527 154 L N 2.459 123.677 121.223 -0.009 0.000 2.455 154 L HA 0.213 4.553 4.340 0.000 0.000 0.272 154 L C 0.049 176.939 176.870 0.034 0.000 1.174 154 L CA 0.920 55.773 54.840 0.022 0.000 0.869 154 L CB 0.472 42.541 42.059 0.016 0.000 1.130 154 L HN 0.685 nan 8.230 nan 0.000 0.474 155 Q N 3.021 122.868 119.800 0.078 0.000 2.306 155 Q HA 0.583 4.923 4.340 0.000 0.000 0.265 155 Q C -1.029 175.021 176.000 0.084 0.000 1.022 155 Q CA -0.530 55.321 55.803 0.080 0.000 0.853 155 Q CB 2.077 30.886 28.738 0.118 0.000 1.327 155 Q HN 0.687 nan 8.270 nan 0.000 0.449 156 S N -0.904 114.830 115.700 0.055 0.000 2.548 156 S HA 0.593 5.063 4.470 0.000 0.000 0.276 156 S C 0.298 174.920 174.600 0.036 0.000 1.129 156 S CA 0.142 58.373 58.200 0.051 0.000 0.931 156 S CB 1.662 64.885 63.200 0.039 0.000 1.068 156 S HN 0.872 nan 8.310 nan 0.000 0.480 157 G N 2.774 111.596 108.800 0.037 0.000 2.184 157 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 157 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 157 G C 0.294 175.201 174.900 0.012 0.000 0.975 157 G CA 0.895 46.010 45.100 0.024 0.000 0.642 157 G HN 0.876 nan 8.290 nan 0.000 0.536 158 N N -0.717 117.984 118.700 0.002 0.000 2.250 158 N HA 0.282 5.022 4.740 0.000 0.000 0.190 158 N C 0.949 176.427 175.510 -0.053 0.000 1.116 158 N CA 0.520 53.553 53.050 -0.028 0.000 0.881 158 N CB 0.403 38.865 38.487 -0.040 0.000 1.006 158 N HN 0.629 nan 8.380 nan 0.000 0.491 159 S N 0.038 115.723 115.700 -0.026 0.000 2.565 159 S HA 0.339 4.809 4.470 0.000 0.000 0.290 159 S C -0.602 174.029 174.600 0.051 0.000 1.150 159 S CA -0.784 57.413 58.200 -0.006 0.000 1.058 159 S CB 1.840 65.074 63.200 0.058 0.000 1.032 159 S HN 0.131 nan 8.310 nan 0.000 0.510 160 Q N 1.110 120.944 119.800 0.058 0.000 2.351 160 Q HA 0.534 4.874 4.340 0.000 0.000 0.273 160 Q C -0.795 175.267 176.000 0.103 0.000 1.077 160 Q CA -0.811 55.033 55.803 0.068 0.000 0.843 160 Q CB 2.268 31.031 28.738 0.041 0.000 1.367 160 Q HN 0.939 nan 8.270 nan 0.000 0.449 161 E N -0.483 119.773 120.200 0.094 0.000 2.393 161 E HA 0.713 5.063 4.350 0.000 0.000 0.273 161 E C -1.404 175.245 176.600 0.081 0.000 0.918 161 E CA -0.823 55.640 56.400 0.106 0.000 0.773 161 E CB 2.356 32.130 29.700 0.122 0.000 1.275 161 E HN 0.340 nan 8.360 nan 0.000 0.451 162 S N 0.936 116.689 115.700 0.089 0.000 2.546 162 S HA 0.491 4.961 4.470 0.000 0.000 0.272 162 S C -1.652 172.997 174.600 0.082 0.000 1.140 162 S CA -0.599 57.644 58.200 0.071 0.000 0.920 162 S CB 1.634 64.870 63.200 0.060 0.000 1.083 162 S HN 0.425 nan 8.310 nan 0.000 0.476 163 V N 4.076 124.028 119.914 0.063 0.000 2.588 163 V HA 0.545 4.665 4.120 0.000 0.000 0.304 163 V C 0.816 176.949 176.094 0.066 0.000 1.042 163 V CA -0.692 61.647 62.300 0.065 0.000 0.877 163 V CB 1.668 33.499 31.823 0.012 0.000 0.996 163 V HN 1.040 nan 8.190 nan 0.000 0.425 164 T N 1.462 116.066 114.554 0.083 0.000 2.667 164 T HA 0.338 4.688 4.350 0.000 0.000 0.305 164 T C 0.054 174.840 174.700 0.143 0.000 1.022 164 T CA -0.517 61.633 62.100 0.083 0.000 0.995 164 T CB 0.711 69.612 68.868 0.054 0.000 1.026 164 T HN 0.560 nan 8.240 nan 0.000 0.527 165 E N 0.277 120.542 120.200 0.108 0.000 2.318 165 E HA 0.221 4.572 4.350 0.000 0.000 0.265 165 E C 0.031 176.643 176.600 0.020 0.000 1.069 165 E CA -0.585 55.893 56.400 0.130 0.000 0.893 165 E CB 0.547 30.291 29.700 0.073 0.000 1.076 165 E HN 0.701 nan 8.360 nan 0.000 0.414 166 Q N 1.308 121.038 119.800 -0.116 0.000 2.859 166 Q HA -0.171 4.169 4.340 0.000 0.000 0.364 166 Q C -0.655 175.225 176.000 -0.198 0.000 1.067 166 Q CA 0.826 56.404 55.803 -0.375 0.000 1.162 166 Q CB 0.116 28.674 28.738 -0.298 0.000 1.023 166 Q HN 0.317 nan 8.270 nan 0.000 0.415 167 D N 1.521 121.796 120.400 -0.207 0.000 2.390 167 D HA 0.049 4.689 4.640 0.000 0.000 0.249 167 D C 0.310 176.548 176.300 -0.104 0.000 1.144 167 D CA 0.254 54.181 54.000 -0.120 0.000 0.880 167 D CB 0.878 41.617 40.800 -0.103 0.000 1.182 167 D HN 0.525 nan 8.370 nan 0.000 0.451 168 S N 3.314 118.976 115.700 -0.065 0.000 2.428 168 S HA -0.221 4.249 4.470 0.000 0.000 0.240 168 S C 1.565 176.133 174.600 -0.053 0.000 1.036 168 S CA 1.122 59.293 58.200 -0.047 0.000 1.009 168 S CB -0.160 63.027 63.200 -0.022 0.000 0.803 168 S HN 0.622 nan 8.310 nan 0.000 0.486 169 K N 1.372 121.738 120.400 -0.058 0.000 2.344 169 K HA 0.006 4.326 4.320 0.000 0.000 0.200 169 K C 0.572 177.133 176.600 -0.066 0.000 1.132 169 K CA 1.565 57.822 56.287 -0.051 0.000 0.935 169 K CB 0.065 32.544 32.500 -0.035 0.000 1.089 169 K HN 0.444 nan 8.250 nan 0.000 0.496 170 D N -1.196 119.156 120.400 -0.079 0.000 2.469 170 D HA 0.171 4.811 4.640 0.000 0.000 0.213 170 D C -0.096 176.124 176.300 -0.134 0.000 1.135 170 D CA 0.070 54.015 54.000 -0.091 0.000 0.834 170 D CB 0.763 41.523 40.800 -0.065 0.000 1.009 170 D HN 0.024 nan 8.370 nan 0.000 0.507 171 S N -1.006 114.597 115.700 -0.162 0.000 3.261 171 S HA -0.202 4.268 4.470 0.000 0.000 0.287 171 S C 0.671 175.111 174.600 -0.267 0.000 1.281 171 S CA 1.086 59.150 58.200 -0.226 0.000 1.053 171 S CB -2.393 60.662 63.200 -0.242 0.000 1.251 171 S HN 0.813 nan 8.310 nan 0.000 0.659 172 T N -1.076 113.337 114.554 -0.235 0.000 2.810 172 T HA 0.681 5.031 4.350 0.000 0.000 0.277 172 T C -0.103 174.290 174.700 -0.511 0.000 0.973 172 T CA -0.498 61.443 62.100 -0.265 0.000 0.949 172 T CB 0.696 69.485 68.868 -0.131 0.000 1.075 172 T HN 0.222 nan 8.240 nan 0.000 0.537 173 Y N -0.537 119.534 120.300 -0.382 0.000 2.446 173 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 173 Y C 0.561 176.067 175.900 -0.657 0.000 1.055 173 Y CA -0.946 56.831 58.100 -0.538 0.000 1.101 173 Y CB 2.321 40.336 38.460 -0.743 0.000 1.221 173 Y HN 0.709 nan 8.280 nan 0.000 0.460 174 S N 2.792 118.424 115.700 -0.114 0.000 2.607 174 S HA 0.734 5.205 4.470 0.000 0.000 0.303 174 S C -1.489 173.214 174.600 0.172 0.000 1.086 174 S CA -0.892 57.336 58.200 0.047 0.000 0.995 174 S CB 2.001 65.248 63.200 0.078 0.000 1.084 174 S HN 0.585 nan 8.310 nan 0.000 0.507 175 L N 2.071 123.482 121.223 0.314 0.000 2.464 175 L HA 0.615 4.955 4.340 0.000 0.000 0.266 175 L C -0.753 176.242 176.870 0.209 0.000 0.965 175 L CA -0.319 54.682 54.840 0.269 0.000 0.833 175 L CB 1.928 44.204 42.059 0.361 0.000 1.296 175 L HN 0.816 nan 8.230 nan 0.000 0.405 176 S N 2.540 118.339 115.700 0.165 0.000 2.462 176 S HA 0.665 5.136 4.470 0.000 0.000 0.294 176 S C -0.511 174.195 174.600 0.177 0.000 1.144 176 S CA -0.515 57.784 58.200 0.165 0.000 1.088 176 S CB 1.719 64.993 63.200 0.124 0.000 1.009 176 S HN 0.626 nan 8.310 nan 0.000 0.484 177 S N 2.216 118.057 115.700 0.236 0.000 2.503 177 S HA 0.744 5.214 4.470 0.000 0.000 0.301 177 S C -0.976 173.850 174.600 0.377 0.000 1.087 177 S CA -0.465 57.921 58.200 0.310 0.000 1.042 177 S CB 1.231 64.653 63.200 0.370 0.000 1.043 177 S HN 0.843 nan 8.310 nan 0.000 0.489 178 T N 4.822 119.535 114.554 0.266 0.000 2.965 178 T HA 0.373 4.723 4.350 0.000 0.000 0.306 178 T C -1.168 173.485 174.700 -0.078 0.000 0.991 178 T CA -0.399 61.766 62.100 0.109 0.000 1.001 178 T CB 0.978 69.881 68.868 0.058 0.000 0.984 178 T HN 0.497 nan 8.240 nan 0.000 0.446 179 L N 3.803 124.808 121.223 -0.364 0.000 2.265 179 L HA 0.559 4.899 4.340 0.000 0.000 0.288 179 L C -0.099 176.584 176.870 -0.311 0.000 1.058 179 L CA 0.291 54.799 54.840 -0.552 0.000 0.809 179 L CB 0.989 42.320 42.059 -1.213 0.000 1.179 179 L HN 0.603 nan 8.230 nan 0.000 0.429 180 T N 6.694 121.131 114.554 -0.194 0.000 2.788 180 T HA 0.612 4.962 4.350 0.000 0.000 0.296 180 T C -0.323 174.327 174.700 -0.084 0.000 1.009 180 T CA -0.307 61.718 62.100 -0.125 0.000 0.949 180 T CB 0.285 69.104 68.868 -0.082 0.000 0.946 180 T HN 0.368 nan 8.240 nan 0.000 0.453 181 L N 1.886 123.067 121.223 -0.070 0.000 2.323 181 L HA 0.686 5.027 4.340 0.000 0.000 0.265 181 L C 0.601 177.470 176.870 -0.001 0.000 1.012 181 L CA -1.280 53.560 54.840 -0.001 0.000 0.820 181 L CB 1.887 43.997 42.059 0.085 0.000 1.334 181 L HN 0.560 nan 8.230 nan 0.000 0.427 182 S N -0.612 115.109 115.700 0.035 0.000 2.601 182 S HA 0.167 4.638 4.470 0.000 0.000 0.271 182 S C 0.819 175.463 174.600 0.072 0.000 1.305 182 S CA -0.678 57.542 58.200 0.033 0.000 1.022 182 S CB 1.629 64.850 63.200 0.034 0.000 0.940 182 S HN 0.786 nan 8.310 nan 0.000 0.525 183 K N 1.630 122.060 120.400 0.052 0.000 2.032 183 K HA -0.281 4.040 4.320 0.000 0.000 0.218 183 K C 2.095 178.791 176.600 0.160 0.000 1.054 183 K CA 1.904 58.247 56.287 0.094 0.000 0.941 183 K CB -1.045 31.489 32.500 0.057 0.000 0.720 183 K HN 0.792 nan 8.250 nan 0.000 0.449 184 A N 1.479 124.362 122.820 0.105 0.000 1.858 184 A HA -0.230 4.090 4.320 0.000 0.000 0.216 184 A C 1.993 179.643 177.584 0.110 0.000 1.190 184 A CA 2.097 54.187 52.037 0.089 0.000 0.617 184 A CB -1.016 18.016 19.000 0.053 0.000 0.827 184 A HN 0.596 nan 8.150 nan 0.000 0.443 185 D N -1.779 118.694 120.400 0.122 0.000 2.149 185 D HA -0.223 4.417 4.640 0.000 0.000 0.194 185 D C 1.665 178.123 176.300 0.263 0.000 1.001 185 D CA 1.882 55.977 54.000 0.159 0.000 0.849 185 D CB -0.309 40.575 40.800 0.140 0.000 0.939 185 D HN 0.595 nan 8.370 nan 0.000 0.449 186 Y N 0.982 121.369 120.300 0.145 0.000 2.184 186 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 186 Y C 2.162 178.202 175.900 0.234 0.000 1.129 186 Y CA 1.627 59.858 58.100 0.218 0.000 1.144 186 Y CB -0.208 38.300 38.460 0.081 0.000 0.995 186 Y HN -0.100 nan 8.280 nan 0.000 0.513 187 E N 0.162 120.446 120.200 0.140 0.000 2.418 187 E HA -0.075 4.276 4.350 0.000 0.000 0.197 187 E C 0.758 177.331 176.600 -0.045 0.000 1.026 187 E CA 0.516 56.925 56.400 0.016 0.000 0.862 187 E CB 0.039 29.803 29.700 0.108 0.000 0.799 187 E HN 0.328 nan 8.360 nan 0.000 0.518 188 K N 0.414 120.781 120.400 -0.056 0.000 2.811 188 K HA 0.136 4.456 4.320 0.000 0.000 0.217 188 K C -0.668 175.702 176.600 -0.384 0.000 1.115 188 K CA -0.042 56.139 56.287 -0.177 0.000 1.179 188 K CB 0.374 32.769 32.500 -0.177 0.000 0.994 188 K HN 0.062 nan 8.250 nan 0.000 0.464 189 H N -0.952 118.046 119.070 -0.119 0.000 3.016 189 H HA 0.285 4.841 4.556 0.000 0.000 0.362 189 H C 0.235 175.416 175.328 -0.245 0.000 1.233 189 H CA -0.651 55.277 56.048 -0.201 0.000 1.124 189 H CB 2.014 31.612 29.762 -0.274 0.000 1.850 189 H HN -0.191 nan 8.280 nan 0.000 0.549 190 K N 0.695 121.015 120.400 -0.133 0.000 2.313 190 K HA 0.097 4.417 4.320 0.000 0.000 0.215 190 K C 0.311 176.773 176.600 -0.230 0.000 1.109 190 K CA 0.437 56.636 56.287 -0.146 0.000 0.895 190 K CB 0.427 32.874 32.500 -0.089 0.000 1.234 190 K HN 0.275 nan 8.250 nan 0.000 0.463 191 V N 2.153 121.894 119.914 -0.288 0.000 2.432 191 V HA 0.321 4.441 4.120 0.000 0.000 0.275 191 V C -1.466 174.326 176.094 -0.503 0.000 1.043 191 V CA -0.494 61.628 62.300 -0.297 0.000 0.925 191 V CB 0.258 31.979 31.823 -0.171 0.000 0.985 191 V HN 0.169 nan 8.190 nan 0.000 0.466 192 Y N 5.008 125.089 120.300 -0.365 0.000 2.328 192 Y HA 0.806 5.356 4.550 0.000 0.000 0.336 192 Y C 0.352 176.226 175.900 -0.045 0.000 0.960 192 Y CA 0.021 57.987 58.100 -0.224 0.000 1.134 192 Y CB 2.074 40.286 38.460 -0.413 0.000 1.166 192 Y HN 0.997 nan 8.280 nan 0.000 0.464 193 A N 1.886 124.858 122.820 0.254 0.000 2.486 193 A HA 0.621 4.942 4.320 0.000 0.000 0.300 193 A C -1.673 175.868 177.584 -0.071 0.000 1.048 193 A CA -0.706 51.399 52.037 0.113 0.000 0.696 193 A CB 1.090 20.097 19.000 0.011 0.000 1.278 193 A HN 0.807 nan 8.150 nan 0.000 0.405 194 c N 1.897 120.333 118.600 -0.273 0.000 2.264 194 c HA 0.690 5.260 4.570 0.000 0.000 0.324 194 c C 0.024 173.904 174.090 -0.350 0.000 1.267 194 c CA -0.261 55.701 56.329 -0.612 0.000 1.618 194 c CB -0.502 41.613 42.510 -0.659 0.000 2.278 194 c HN 0.897 nan 8.230 nan 0.000 0.499 195 E N 4.534 124.541 120.200 -0.322 0.000 2.133 195 E HA 0.574 4.925 4.350 0.000 0.000 0.274 195 E C -1.349 175.138 176.600 -0.189 0.000 0.930 195 E CA -0.363 55.917 56.400 -0.199 0.000 0.770 195 E CB 1.216 30.836 29.700 -0.134 0.000 1.104 195 E HN 0.585 nan 8.360 nan 0.000 0.403 196 V N 4.837 124.655 119.914 -0.160 0.000 2.357 196 V HA 0.279 4.399 4.120 0.000 0.000 0.284 196 V C -0.221 175.812 176.094 -0.102 0.000 1.018 196 V CA -0.596 61.614 62.300 -0.150 0.000 0.841 196 V CB 1.729 33.445 31.823 -0.179 0.000 0.991 196 V HN 0.767 nan 8.190 nan 0.000 0.437 197 T N 4.341 118.849 114.554 -0.077 0.000 2.837 197 T HA 0.647 4.998 4.350 0.000 0.000 0.285 197 T C -0.785 173.919 174.700 0.007 0.000 0.984 197 T CA -0.309 61.767 62.100 -0.041 0.000 1.049 197 T CB 0.908 69.750 68.868 -0.044 0.000 0.947 197 T HN 0.819 nan 8.240 nan 0.000 0.472 198 H N 0.366 119.370 119.070 -0.110 0.000 3.112 198 H HA 0.224 4.780 4.556 0.000 0.000 0.347 198 H C 0.671 175.965 175.328 -0.056 0.000 1.188 198 H CA -0.568 55.413 56.048 -0.112 0.000 1.240 198 H CB 1.647 31.302 29.762 -0.178 0.000 1.920 198 H HN 0.592 nan 8.280 nan 0.000 0.535 199 Q N 2.470 121.959 119.800 -0.518 0.000 2.197 199 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 199 Q C 1.366 177.334 176.000 -0.053 0.000 0.984 199 Q CA 2.199 57.840 55.803 -0.269 0.000 0.869 199 Q CB -0.276 28.272 28.738 -0.317 0.000 0.906 199 Q HN 0.875 nan 8.270 nan 0.000 0.426 200 G N 0.256 109.152 108.800 0.160 0.000 2.511 200 G HA2 0.078 4.038 3.960 0.000 0.000 0.217 200 G HA3 0.078 4.038 3.960 0.000 0.000 0.217 200 G C 0.256 175.243 174.900 0.146 0.000 1.133 200 G CA 0.138 45.404 45.100 0.277 0.000 0.792 200 G HN 0.296 nan 8.290 nan 0.000 0.539 201 L N -0.702 120.584 121.223 0.106 0.000 2.472 201 L HA 0.397 4.737 4.340 0.000 0.000 0.260 201 L C 1.130 178.011 176.870 0.017 0.000 0.963 201 L CA -0.559 54.308 54.840 0.046 0.000 0.829 201 L CB 1.898 43.972 42.059 0.026 0.000 1.348 201 L HN 0.141 nan 8.230 nan 0.000 0.408 202 S N 0.851 116.554 115.700 0.006 0.000 2.174 202 S HA -0.275 4.195 4.470 0.000 0.000 0.538 202 S C 0.599 175.193 174.600 -0.010 0.000 0.914 202 S CA 1.905 60.102 58.200 -0.004 0.000 3.388 202 S CB -0.940 62.255 63.200 -0.009 0.000 2.356 202 S HN 0.878 nan 8.310 nan 0.000 0.577 203 S N 2.965 118.655 115.700 -0.017 0.000 2.745 203 S HA 0.646 5.116 4.470 0.000 0.000 0.292 203 S C -2.903 171.680 174.600 -0.029 0.000 1.127 203 S CA -1.471 56.716 58.200 -0.022 0.000 1.007 203 S CB -0.047 63.139 63.200 -0.023 0.000 1.165 203 S HN 0.297 nan 8.310 nan 0.000 0.544 204 P HA 0.281 nan 4.420 nan 0.000 0.267 204 P C -1.208 176.057 177.300 -0.058 0.000 1.200 204 P CA -0.309 62.763 63.100 -0.047 0.000 0.772 204 P CB 0.228 31.899 31.700 -0.049 0.000 0.855 205 V N 2.033 121.901 119.914 -0.076 0.000 2.495 205 V HA 0.525 4.646 4.120 0.000 0.000 0.298 205 V C 0.055 176.083 176.094 -0.109 0.000 1.031 205 V CA -0.342 61.904 62.300 -0.090 0.000 0.871 205 V CB 1.820 33.582 31.823 -0.103 0.000 0.988 205 V HN 0.481 nan 8.190 nan 0.000 0.432 206 T N 4.710 119.204 114.554 -0.100 0.000 2.881 206 T HA 0.481 4.832 4.350 0.000 0.000 0.291 206 T C -0.596 174.050 174.700 -0.090 0.000 0.990 206 T CA -0.780 61.260 62.100 -0.100 0.000 0.976 206 T CB 1.286 70.109 68.868 -0.075 0.000 0.970 206 T HN 0.501 nan 8.240 nan 0.000 0.438 207 K N 2.404 122.746 120.400 -0.096 0.000 2.270 207 K HA 0.805 5.126 4.320 0.000 0.000 0.255 207 K C -0.285 176.333 176.600 0.030 0.000 0.936 207 K CA -0.672 55.583 56.287 -0.054 0.000 0.809 207 K CB 2.160 34.602 32.500 -0.095 0.000 1.131 207 K HN 0.823 nan 8.250 nan 0.000 0.427 208 S N 1.140 116.902 115.700 0.104 0.000 2.656 208 S HA 0.851 5.321 4.470 0.000 0.000 0.273 208 S C -0.962 173.847 174.600 0.348 0.000 1.168 208 S CA -0.942 57.384 58.200 0.210 0.000 0.817 208 S CB 1.421 64.665 63.200 0.073 0.000 1.146 208 S HN 0.587 nan 8.310 nan 0.000 0.475 209 F N -1.235 118.786 119.950 0.119 0.000 2.744 209 F HA 0.674 5.201 4.527 0.000 0.000 0.311 209 F C -1.910 173.988 175.800 0.164 0.000 1.144 209 F CA -1.064 57.008 58.000 0.120 0.000 0.938 209 F CB 1.027 40.101 39.000 0.123 0.000 1.292 209 F HN 0.867 nan 8.300 nan 0.000 0.444 210 N N 1.546 120.307 118.700 0.102 0.000 2.258 210 N HA 0.382 5.122 4.740 0.000 0.000 0.299 210 N C -0.069 175.534 175.510 0.155 0.000 1.047 210 N CA -1.018 52.041 53.050 0.016 0.000 0.814 210 N CB 2.691 41.180 38.487 0.004 0.000 1.413 210 N HN 0.725 nan 8.380 nan 0.000 0.478 211 R N 1.268 121.841 120.500 0.123 0.000 2.228 211 R HA -0.152 4.188 4.340 0.000 0.000 0.259 211 R C 0.782 177.155 176.300 0.122 0.000 1.183 211 R CA 1.378 57.569 56.100 0.151 0.000 1.002 211 R CB -0.759 29.566 30.300 0.041 0.000 0.879 211 R HN 0.991 nan 8.270 nan 0.000 0.467 212 G N 2.715 111.565 108.800 0.083 0.000 2.266 212 G HA2 -0.300 3.660 3.960 0.000 0.000 0.269 212 G HA3 -0.300 3.660 3.960 0.000 0.000 0.269 212 G C -0.104 174.834 174.900 0.063 0.000 0.863 212 G CA 0.819 45.960 45.100 0.068 0.000 1.268 212 G HN 0.546 nan 8.290 nan 0.000 0.426 213 E N 0.000 120.228 120.200 0.047 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.426 56.400 0.043 0.000 0.976 213 E CB 0.000 29.717 29.700 0.028 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440