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 2w65_1_A DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DYSIHWVKQA PGKGLKWMGW DATA SEQUENCE INTETGEPTY TDDFKGRFAF SLESSASTAF LQINNLKNED TATYFcARAT DATA SEQUENCE TATELAYWGQ GTLVTVSAAK TTPPSVYPLA PGXXXXXXSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.004 176.000 0.006 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 2 I N 3.567 124.112 120.570 -0.042 0.000 2.363 2 I HA 0.334 4.473 4.170 -0.052 0.000 0.292 2 I C -0.335 175.754 176.117 -0.047 0.000 1.075 2 I CA 0.558 61.782 61.300 -0.127 0.000 1.333 2 I CB 0.254 37.903 38.000 -0.586 0.000 1.415 2 I HN 0.365 nan 8.210 nan 0.000 0.502 3 Q N 5.398 125.217 119.800 0.031 0.000 2.416 3 Q HA 0.664 4.973 4.340 -0.052 0.000 0.281 3 Q C -1.620 174.435 176.000 0.091 0.000 1.067 3 Q CA -0.961 54.881 55.803 0.065 0.000 0.809 3 Q CB 3.204 31.977 28.738 0.057 0.000 1.418 3 Q HN 0.296 nan 8.270 nan 0.000 0.411 4 L N 1.421 122.700 121.223 0.094 0.000 2.406 4 L HA 0.469 4.778 4.340 -0.052 0.000 0.270 4 L C -1.107 175.812 176.870 0.083 0.000 0.982 4 L CA -0.432 54.460 54.840 0.086 0.000 0.843 4 L CB 1.957 44.059 42.059 0.073 0.000 1.225 4 L HN 0.368 nan 8.230 nan 0.000 0.412 5 V N 3.281 123.232 119.914 0.063 0.000 2.384 5 V HA 0.500 4.589 4.120 -0.052 0.000 0.287 5 V C 0.064 176.201 176.094 0.071 0.000 1.020 5 V CA -0.713 61.628 62.300 0.068 0.000 0.850 5 V CB 1.487 33.340 31.823 0.050 0.000 0.987 5 V HN 0.718 nan 8.190 nan 0.000 0.436 6 Q N 1.946 121.807 119.800 0.101 0.000 2.193 6 Q HA 0.528 4.837 4.340 -0.052 0.000 0.246 6 Q C 0.337 176.402 176.000 0.108 0.000 0.959 6 Q CA -0.597 55.281 55.803 0.125 0.000 0.904 6 Q CB 1.623 30.463 28.738 0.171 0.000 1.238 6 Q HN 0.869 nan 8.270 nan 0.000 0.469 7 S N -0.237 115.535 115.700 0.120 0.000 2.596 7 S HA 0.374 4.813 4.470 -0.052 0.000 0.260 7 S C 0.548 175.202 174.600 0.091 0.000 1.336 7 S CA -0.536 57.724 58.200 0.100 0.000 0.993 7 S CB 0.494 63.761 63.200 0.112 0.000 0.923 7 S HN 0.709 nan 8.310 nan 0.000 0.567 8 G N 0.257 109.100 108.800 0.073 0.000 2.653 8 G HA2 0.486 4.415 3.960 -0.052 0.000 0.265 8 G HA3 0.486 4.415 3.960 -0.052 0.000 0.265 8 G C -2.759 172.179 174.900 0.063 0.000 1.237 8 G CA -1.479 43.658 45.100 0.062 0.000 0.946 8 G HN 0.601 nan 8.290 nan 0.000 0.522 9 P HA 0.191 nan 4.420 nan 0.000 0.269 9 P C -0.598 176.735 177.300 0.055 0.000 1.209 9 P CA 0.225 63.358 63.100 0.056 0.000 0.776 9 P CB 0.755 32.479 31.700 0.040 0.000 0.876 10 E N 1.604 121.843 120.200 0.066 0.000 2.248 10 E HA 0.420 4.739 4.350 -0.052 0.000 0.267 10 E C -1.164 175.482 176.600 0.077 0.000 0.877 10 E CA -0.839 55.599 56.400 0.063 0.000 0.759 10 E CB 2.391 32.126 29.700 0.058 0.000 1.182 10 E HN 0.218 nan 8.360 nan 0.000 0.418 11 L N 2.990 124.257 121.223 0.074 0.000 2.319 11 L HA 0.449 4.758 4.340 -0.052 0.000 0.281 11 L C -1.069 175.860 176.870 0.099 0.000 1.005 11 L CA -0.227 54.677 54.840 0.105 0.000 0.828 11 L CB 0.639 42.757 42.059 0.099 0.000 1.227 11 L HN 0.233 nan 8.230 nan 0.000 0.415 12 K N 4.015 124.478 120.400 0.105 0.000 2.443 12 K HA 0.556 4.845 4.320 -0.052 0.000 0.251 12 K C -1.045 175.600 176.600 0.075 0.000 0.972 12 K CA -0.867 55.464 56.287 0.073 0.000 0.833 12 K CB 2.403 34.929 32.500 0.043 0.000 1.317 12 K HN 0.514 nan 8.250 nan 0.000 0.441 13 K N 1.388 121.816 120.400 0.045 0.000 2.118 13 K HA 0.425 4.714 4.320 -0.052 0.000 0.254 13 K C -2.469 174.134 176.600 0.006 0.000 0.961 13 K CA -1.949 54.354 56.287 0.026 0.000 0.876 13 K CB 0.733 33.242 32.500 0.015 0.000 1.077 13 K HN 0.175 nan 8.250 nan 0.000 0.440 14 P HA -0.094 nan 4.420 nan 0.000 0.264 14 P C 0.547 177.833 177.300 -0.024 0.000 1.183 14 P CA 1.103 64.195 63.100 -0.014 0.000 0.763 14 P CB 0.438 32.126 31.700 -0.020 0.000 0.807 15 G N 1.386 110.165 108.800 -0.034 0.000 2.217 15 G HA2 -0.229 3.700 3.960 -0.052 0.000 0.246 15 G HA3 -0.229 3.700 3.960 -0.052 0.000 0.246 15 G C 0.235 175.106 174.900 -0.049 0.000 0.990 15 G CA -0.159 44.915 45.100 -0.043 0.000 0.627 15 G HN 0.543 nan 8.290 nan 0.000 0.522 16 E N 0.219 120.395 120.200 -0.041 0.000 2.385 16 E HA 0.585 4.904 4.350 -0.052 0.000 0.254 16 E C -0.023 176.538 176.600 -0.064 0.000 1.228 16 E CA 0.104 56.478 56.400 -0.043 0.000 0.956 16 E CB 0.626 30.312 29.700 -0.023 0.000 1.116 16 E HN 0.167 nan 8.360 nan 0.000 0.507 17 T N 0.311 114.825 114.554 -0.066 0.000 2.912 17 T HA 0.494 4.813 4.350 -0.052 0.000 0.288 17 T C -1.177 173.478 174.700 -0.075 0.000 1.030 17 T CA -0.639 61.407 62.100 -0.090 0.000 1.020 17 T CB 1.754 70.565 68.868 -0.094 0.000 1.056 17 T HN 0.176 nan 8.240 nan 0.000 0.480 18 V N 1.737 121.594 119.914 -0.094 0.000 2.888 18 V HA 0.752 4.841 4.120 -0.052 0.000 0.309 18 V C -1.545 174.497 176.094 -0.087 0.000 1.114 18 V CA -0.785 61.471 62.300 -0.073 0.000 0.940 18 V CB 2.063 33.846 31.823 -0.066 0.000 1.021 18 V HN 0.817 nan 8.190 nan 0.000 0.426 19 K N 6.737 127.107 120.400 -0.049 0.000 2.545 19 K HA 0.609 4.898 4.320 -0.052 0.000 0.252 19 K C -0.969 175.659 176.600 0.047 0.000 0.948 19 K CA -0.641 55.632 56.287 -0.024 0.000 0.827 19 K CB 1.557 34.034 32.500 -0.038 0.000 1.128 19 K HN 0.803 nan 8.250 nan 0.000 0.429 20 I N 0.695 121.293 120.570 0.046 0.000 2.525 20 I HA 0.584 4.723 4.170 -0.052 0.000 0.301 20 I C -0.372 175.876 176.117 0.219 0.000 0.992 20 I CA -0.501 60.862 61.300 0.106 0.000 1.162 20 I CB 2.054 40.082 38.000 0.047 0.000 1.332 20 I HN 0.589 nan 8.210 nan 0.000 0.458 21 S N 4.498 120.333 115.700 0.225 0.000 2.648 21 S HA 0.691 5.130 4.470 -0.052 0.000 0.305 21 S C -0.787 173.899 174.600 0.143 0.000 1.094 21 S CA -0.730 57.535 58.200 0.110 0.000 0.983 21 S CB 1.695 64.900 63.200 0.009 0.000 1.101 21 S HN 0.949 nan 8.310 nan 0.000 0.514 22 c N 1.988 120.602 118.600 0.023 0.000 2.571 22 c HA 0.625 5.164 4.570 -0.052 0.000 0.343 22 c C -0.616 173.432 174.090 -0.071 0.000 1.082 22 c CA -0.546 55.803 56.329 0.034 0.000 1.339 22 c CB -0.222 42.308 42.510 0.032 0.000 1.893 22 c HN 1.072 nan 8.230 nan 0.000 0.445 23 K N 4.611 124.974 120.400 -0.062 0.000 2.234 23 K HA 0.719 5.008 4.320 -0.052 0.000 0.277 23 K C -0.033 176.541 176.600 -0.043 0.000 1.038 23 K CA -0.076 56.148 56.287 -0.106 0.000 0.888 23 K CB 1.156 33.600 32.500 -0.093 0.000 1.091 23 K HN 0.836 nan 8.250 nan 0.000 0.467 24 A N 2.919 125.706 122.820 -0.055 0.000 2.306 24 A HA 0.521 4.810 4.320 -0.052 0.000 0.314 24 A C -0.632 176.899 177.584 -0.088 0.000 1.164 24 A CA -0.524 51.535 52.037 0.035 0.000 0.822 24 A CB 0.834 19.957 19.000 0.206 0.000 1.130 24 A HN 0.832 nan 8.150 nan 0.000 0.496 25 S N 0.327 116.011 115.700 -0.026 0.000 2.627 25 S HA 0.773 5.212 4.470 -0.052 0.000 0.283 25 S C 0.516 175.124 174.600 0.013 0.000 1.127 25 S CA 0.131 58.292 58.200 -0.065 0.000 0.863 25 S CB 1.374 64.555 63.200 -0.032 0.000 1.121 25 S HN 2.588 nan 8.310 nan 0.000 0.479 26 G N -0.014 108.783 108.800 -0.005 0.000 2.195 26 G HA2 -0.145 3.784 3.960 -0.052 0.000 0.246 26 G HA3 -0.145 3.784 3.960 -0.052 0.000 0.246 26 G C -0.242 174.746 174.900 0.147 0.000 0.984 26 G CA 0.716 45.856 45.100 0.067 0.000 0.633 26 G HN 1.970 nan 8.290 nan 0.000 0.525 27 Y N -2.063 118.238 120.300 0.002 0.000 2.705 27 Y HA 0.739 5.258 4.550 -0.053 0.000 0.332 27 Y C -0.039 175.920 175.900 0.099 0.000 1.221 27 Y CA -0.786 57.340 58.100 0.044 0.000 1.059 27 Y CB 0.409 38.885 38.460 0.027 0.000 1.298 27 Y HN 0.076 nan 8.280 nan 0.000 0.459 28 T N 3.325 117.987 114.554 0.180 0.000 2.738 28 T HA 0.089 4.408 4.350 -0.052 0.000 0.294 28 T C 0.540 175.329 174.700 0.149 0.000 0.914 28 T CA -0.090 62.067 62.100 0.095 0.000 1.052 28 T CB -0.314 68.617 68.868 0.105 0.000 0.897 28 T HN 0.673 nan 8.240 nan 0.000 0.522 29 F N 3.758 123.585 119.950 -0.206 0.000 2.115 29 F HA -0.254 4.241 4.527 -0.053 0.000 0.300 29 F C 2.537 178.404 175.800 0.111 0.000 1.092 29 F CA 1.961 59.886 58.000 -0.125 0.000 1.245 29 F CB -0.182 38.717 39.000 -0.169 0.000 0.995 29 F HN 0.590 nan 8.300 nan 0.000 0.481 30 T N -3.327 111.242 114.554 0.025 0.000 3.215 30 T HA -0.022 4.297 4.350 -0.052 0.000 0.254 30 T C 1.047 175.678 174.700 -0.115 0.000 1.149 30 T CA 0.843 62.891 62.100 -0.087 0.000 1.042 30 T CB -0.476 68.407 68.868 0.026 0.000 0.966 30 T HN 0.205 nan 8.240 nan 0.000 0.534 31 D N 0.014 120.346 120.400 -0.114 0.000 2.333 31 D HA 0.194 4.803 4.640 -0.052 0.000 0.208 31 D C -0.459 175.432 176.300 -0.681 0.000 0.984 31 D CA 0.586 54.346 54.000 -0.401 0.000 0.873 31 D CB 0.173 40.649 40.800 -0.540 0.000 0.935 31 D HN 0.552 nan 8.370 nan 0.000 0.521 32 Y N -0.801 119.477 120.300 -0.036 0.000 2.588 32 Y HA 0.390 4.908 4.550 -0.053 0.000 0.343 32 Y C 0.340 176.186 175.900 -0.089 0.000 1.065 32 Y CA -1.196 56.861 58.100 -0.071 0.000 1.038 32 Y CB 1.327 39.707 38.460 -0.133 0.000 1.297 32 Y HN -0.427 nan 8.280 nan 0.000 0.467 33 S N 2.427 118.202 115.700 0.124 0.000 2.572 33 S HA 0.380 4.819 4.470 -0.052 0.000 0.279 33 S C -0.513 174.131 174.600 0.073 0.000 1.341 33 S CA -0.290 57.974 58.200 0.106 0.000 1.043 33 S CB 0.163 63.444 63.200 0.135 0.000 0.887 33 S HN 0.274 nan 8.310 nan 0.000 0.516 34 I N 3.114 123.667 120.570 -0.029 0.000 2.378 34 I HA 0.344 4.483 4.170 -0.052 0.000 0.291 34 I C 0.261 176.198 176.117 -0.300 0.000 0.992 34 I CA -0.296 60.931 61.300 -0.121 0.000 1.154 34 I CB 1.143 39.077 38.000 -0.111 0.000 1.315 34 I HN 0.616 nan 8.210 nan 0.000 0.448 35 H N 4.121 122.994 119.070 -0.329 0.000 2.670 35 H HA 0.383 4.908 4.556 -0.052 0.000 0.361 35 H C -1.436 173.530 175.328 -0.603 0.000 1.169 35 H CA -0.441 55.453 56.048 -0.257 0.000 1.198 35 H CB 2.321 32.080 29.762 -0.005 0.000 1.700 35 H HN 0.493 nan 8.280 nan 0.000 0.542 36 W N 1.149 122.325 121.300 -0.207 0.000 2.683 36 W HA 0.476 5.111 4.660 -0.042 0.000 0.329 36 W C -1.006 175.483 176.519 -0.050 0.000 1.037 36 W CA -0.523 56.710 57.345 -0.186 0.000 1.232 36 W CB 1.754 30.971 29.460 -0.405 0.000 1.390 36 W HN 0.143 nan 8.180 nan 0.000 0.465 37 V N 3.312 123.421 119.914 0.325 0.000 2.638 37 V HA 0.423 4.512 4.120 -0.052 0.000 0.306 37 V C -0.408 175.895 176.094 0.349 0.000 1.052 37 V CA -1.506 60.995 62.300 0.335 0.000 0.885 37 V CB 1.820 33.892 31.823 0.416 0.000 0.999 37 V HN 0.423 nan 8.190 nan 0.000 0.424 38 K N 3.191 123.698 120.400 0.179 0.000 2.138 38 K HA 0.630 4.919 4.320 -0.052 0.000 0.263 38 K C -0.808 175.856 176.600 0.106 0.000 0.965 38 K CA -0.573 55.700 56.287 -0.023 0.000 0.868 38 K CB 1.561 34.038 32.500 -0.039 0.000 1.083 38 K HN 0.772 nan 8.250 nan 0.000 0.443 39 Q N 2.944 122.758 119.800 0.023 0.000 2.414 39 Q HA 0.366 4.675 4.340 -0.052 0.000 0.256 39 Q C -1.489 174.526 176.000 0.024 0.000 0.974 39 Q CA -0.596 55.276 55.803 0.115 0.000 0.723 39 Q CB 1.711 30.619 28.738 0.283 0.000 1.281 39 Q HN 0.786 nan 8.270 nan 0.000 0.470 40 A N 4.569 127.417 122.820 0.046 0.000 2.386 40 A HA 0.499 4.788 4.320 -0.052 0.000 0.248 40 A C -2.304 175.320 177.584 0.068 0.000 1.082 40 A CA -1.080 50.988 52.037 0.052 0.000 0.789 40 A CB -0.138 18.908 19.000 0.077 0.000 1.025 40 A HN 0.562 nan 8.150 nan 0.000 0.490 41 P HA 0.240 nan 4.420 nan 0.000 0.262 41 P C 0.891 178.236 177.300 0.076 0.000 1.199 41 P CA 1.769 64.916 63.100 0.079 0.000 0.763 41 P CB 0.439 32.194 31.700 0.091 0.000 0.790 42 G N 1.591 110.434 108.800 0.072 0.000 2.162 42 G HA2 -0.218 3.711 3.960 -0.052 0.000 0.260 42 G HA3 -0.218 3.711 3.960 -0.052 0.000 0.260 42 G C 0.248 175.183 174.900 0.058 0.000 0.976 42 G CA 0.018 45.155 45.100 0.063 0.000 0.655 42 G HN 0.497 nan 8.290 nan 0.000 0.533 43 K N -0.003 120.437 120.400 0.066 0.000 2.354 43 K HA 0.715 5.004 4.320 -0.052 0.000 0.238 43 K C 1.145 177.786 176.600 0.069 0.000 1.068 43 K CA -0.116 56.210 56.287 0.065 0.000 0.925 43 K CB 0.581 33.125 32.500 0.074 0.000 1.286 43 K HN 0.288 nan 8.250 nan 0.000 0.500 44 G N 0.104 108.945 108.800 0.070 0.000 2.516 44 G HA2 0.433 4.362 3.960 -0.052 0.000 0.276 44 G HA3 0.433 4.362 3.960 -0.052 0.000 0.276 44 G C -0.402 174.562 174.900 0.106 0.000 1.390 44 G CA -0.607 44.535 45.100 0.071 0.000 1.050 44 G HN 0.278 nan 8.290 nan 0.000 0.519 45 L N -0.489 120.803 121.223 0.115 0.000 2.331 45 L HA 0.587 4.896 4.340 -0.052 0.000 0.275 45 L C 0.078 177.073 176.870 0.208 0.000 1.022 45 L CA -0.651 54.293 54.840 0.175 0.000 0.812 45 L CB 1.936 44.094 42.059 0.165 0.000 1.257 45 L HN 0.430 nan 8.230 nan 0.000 0.435 46 K N 1.903 122.459 120.400 0.260 0.000 2.565 46 K HA 0.200 4.489 4.320 -0.052 0.000 0.249 46 K C -1.648 175.159 176.600 0.345 0.000 0.958 46 K CA -0.621 55.848 56.287 0.303 0.000 0.806 46 K CB 1.541 34.230 32.500 0.316 0.000 1.194 46 K HN 0.484 nan 8.250 nan 0.000 0.434 47 W N 6.801 128.203 121.300 0.169 0.000 2.303 47 W HA 0.129 4.763 4.660 -0.043 0.000 0.318 47 W C 0.356 176.961 176.519 0.143 0.000 1.362 47 W CA -0.007 57.426 57.345 0.146 0.000 1.234 47 W CB 0.554 30.102 29.460 0.146 0.000 1.248 47 W HN 0.714 nan 8.180 nan 0.000 0.546 48 M N 5.148 124.591 119.600 -0.260 0.000 2.501 48 M HA 0.273 4.722 4.480 -0.052 0.000 0.261 48 M C 1.147 177.254 176.300 -0.322 0.000 1.129 48 M CA 1.099 56.122 55.300 -0.461 0.000 1.126 48 M CB -0.149 32.091 32.600 -0.601 0.000 1.359 48 M HN 0.641 nan 8.290 nan 0.000 0.471 49 G N 0.126 108.362 108.800 -0.941 0.000 2.315 49 G HA2 0.042 3.971 3.960 -0.052 0.000 0.296 49 G HA3 0.042 3.971 3.960 -0.052 0.000 0.296 49 G C -2.335 172.287 174.900 -0.464 0.000 1.289 49 G CA -0.580 43.980 45.100 -0.899 0.000 0.996 49 G HN 0.383 nan 8.290 nan 0.000 0.487 50 W N -1.195 119.848 121.300 -0.428 0.000 3.018 50 W HA 0.828 5.458 4.660 -0.050 0.000 0.352 50 W C -1.627 174.739 176.519 -0.255 0.000 1.230 50 W CA -1.529 55.513 57.345 -0.504 0.000 1.162 50 W CB 1.022 30.064 29.460 -0.698 0.000 1.483 50 W HN 0.922 nan 8.180 nan 0.000 0.584 51 I N 2.529 123.033 120.570 -0.109 0.000 2.608 51 I HA 0.308 4.447 4.170 -0.052 0.000 0.295 51 I C -0.765 175.365 176.117 0.021 0.000 1.049 51 I CA -0.778 60.437 61.300 -0.141 0.000 1.063 51 I CB 1.988 40.012 38.000 0.041 0.000 1.248 51 I HN 0.425 nan 8.210 nan 0.000 0.424 52 N N 4.340 122.984 118.700 -0.094 0.000 2.406 52 N HA 0.080 4.789 4.740 -0.052 0.000 0.251 52 N C 0.689 176.219 175.510 0.033 0.000 1.069 52 N CA 0.002 53.103 53.050 0.086 0.000 0.947 52 N CB 1.262 39.771 38.487 0.036 0.000 1.111 52 N HN 0.736 nan 8.380 nan 0.000 0.497 53 T N 0.435 114.985 114.554 -0.007 0.000 3.163 53 T HA 0.044 4.363 4.350 -0.052 0.000 0.260 53 T C 0.874 175.552 174.700 -0.036 0.000 1.156 53 T CA 0.839 62.875 62.100 -0.107 0.000 1.072 53 T CB 0.065 68.653 68.868 -0.466 0.000 0.937 53 T HN 0.571 nan 8.240 nan 0.000 0.528 54 E N 1.171 121.371 120.200 0.001 0.000 2.175 54 E HA 0.016 4.335 4.350 -0.052 0.000 0.195 54 E C 2.316 178.936 176.600 0.034 0.000 0.934 54 E CA 1.110 57.520 56.400 0.017 0.000 0.870 54 E CB 0.190 29.895 29.700 0.008 0.000 0.838 54 E HN 0.685 nan 8.360 nan 0.000 0.474 55 T N -2.842 111.730 114.554 0.031 0.000 3.037 55 T HA 0.251 4.570 4.350 -0.052 0.000 0.252 55 T C 1.629 176.344 174.700 0.025 0.000 1.073 55 T CA 0.521 62.636 62.100 0.025 0.000 1.091 55 T CB 0.693 69.570 68.868 0.015 0.000 0.935 55 T HN 0.281 nan 8.240 nan 0.000 0.488 56 G N 1.485 110.301 108.800 0.027 0.000 2.143 56 G HA2 -0.265 3.664 3.960 -0.052 0.000 0.249 56 G HA3 -0.265 3.664 3.960 -0.052 0.000 0.249 56 G C -0.193 174.703 174.900 -0.008 0.000 0.981 56 G CA 0.246 45.369 45.100 0.040 0.000 0.665 56 G HN 0.845 nan 8.290 nan 0.000 0.528 57 E N 1.605 121.763 120.200 -0.071 0.000 2.223 57 E HA 0.436 4.755 4.350 -0.052 0.000 0.282 57 E C -2.151 174.274 176.600 -0.291 0.000 1.046 57 E CA -1.855 54.459 56.400 -0.144 0.000 0.857 57 E CB 1.242 30.853 29.700 -0.149 0.000 1.055 57 E HN 0.250 nan 8.360 nan 0.000 0.409 58 P HA 0.248 nan 4.420 nan 0.000 0.290 58 P C -1.239 175.668 177.300 -0.655 0.000 1.275 58 P CA -0.620 62.215 63.100 -0.442 0.000 0.841 58 P CB 1.701 33.196 31.700 -0.341 0.000 1.042 59 T N 2.496 116.538 114.554 -0.852 0.000 2.840 59 T HA 0.487 4.806 4.350 -0.052 0.000 0.287 59 T C -0.926 173.423 174.700 -0.586 0.000 0.991 59 T CA -0.091 61.621 62.100 -0.647 0.000 0.964 59 T CB 0.240 68.747 68.868 -0.602 0.000 0.954 59 T HN 0.161 nan 8.240 nan 0.000 0.438 60 Y N 1.525 121.762 120.300 -0.104 0.000 2.409 60 Y HA 0.516 5.049 4.550 -0.028 0.000 0.339 60 Y C 1.327 177.221 175.900 -0.010 0.000 1.033 60 Y CA -1.135 56.918 58.100 -0.078 0.000 1.094 60 Y CB 1.258 39.644 38.460 -0.124 0.000 1.210 60 Y HN 0.664 nan 8.280 nan 0.000 0.456 61 T N -2.314 112.343 114.554 0.173 0.000 2.816 61 T HA 0.095 4.414 4.350 -0.052 0.000 0.282 61 T C 0.711 175.527 174.700 0.192 0.000 0.993 61 T CA -0.567 61.653 62.100 0.199 0.000 0.994 61 T CB 0.809 69.828 68.868 0.251 0.000 1.025 61 T HN 0.564 nan 8.240 nan 0.000 0.529 62 D N 0.759 121.242 120.400 0.139 0.000 2.154 62 D HA -0.138 4.471 4.640 -0.052 0.000 0.190 62 D C 1.572 177.856 176.300 -0.028 0.000 1.003 62 D CA 1.600 55.638 54.000 0.063 0.000 0.849 62 D CB -0.390 40.445 40.800 0.058 0.000 0.942 62 D HN 0.642 nan 8.370 nan 0.000 0.446 63 D N -1.083 119.243 120.400 -0.122 0.000 2.378 63 D HA -0.082 4.527 4.640 -0.052 0.000 0.222 63 D C 0.659 176.452 176.300 -0.846 0.000 0.980 63 D CA 0.383 54.110 54.000 -0.454 0.000 0.907 63 D CB -0.122 40.317 40.800 -0.601 0.000 0.899 63 D HN 0.301 nan 8.370 nan 0.000 0.527 64 F N 0.101 119.970 119.950 -0.135 0.000 2.764 64 F HA 0.250 4.752 4.527 -0.043 0.000 0.310 64 F C 0.727 176.445 175.800 -0.137 0.000 1.124 64 F CA -0.586 57.203 58.000 -0.353 0.000 1.252 64 F CB 0.494 39.171 39.000 -0.539 0.000 1.010 64 F HN -0.378 nan 8.300 nan 0.000 0.518 65 K N 0.786 121.189 120.400 0.005 0.000 2.281 65 K HA 0.586 4.875 4.320 -0.052 0.000 0.272 65 K C 0.584 177.141 176.600 -0.072 0.000 1.048 65 K CA 0.298 56.523 56.287 -0.104 0.000 0.898 65 K CB 0.711 33.197 32.500 -0.023 0.000 1.128 65 K HN 0.380 nan 8.250 nan 0.000 0.460 66 G N 3.886 112.602 108.800 -0.140 0.000 2.340 66 G HA2 -0.177 3.752 3.960 -0.052 0.000 0.106 66 G HA3 -0.177 3.752 3.960 -0.052 0.000 0.106 66 G C 0.449 175.258 174.900 -0.151 0.000 2.445 66 G CA -0.626 44.410 45.100 -0.108 0.000 1.363 66 G HN 0.554 nan 8.290 nan 0.000 0.412 67 R N 0.176 120.596 120.500 -0.134 0.000 2.310 67 R HA 0.382 4.691 4.340 -0.052 0.000 0.202 67 R C -0.352 175.560 176.300 -0.647 0.000 0.933 67 R CA 0.236 56.096 56.100 -0.399 0.000 1.054 67 R CB -0.051 29.940 30.300 -0.515 0.000 0.985 67 R HN 0.245 nan 8.270 nan 0.000 0.489 68 F N 0.160 119.948 119.950 -0.269 0.000 2.508 68 F HA 0.573 5.068 4.527 -0.053 0.000 0.325 68 F C 0.073 175.577 175.800 -0.492 0.000 1.090 68 F CA -1.247 56.572 58.000 -0.302 0.000 0.945 68 F CB 1.732 40.623 39.000 -0.183 0.000 1.156 68 F HN -0.205 nan 8.300 nan 0.000 0.463 69 A N 3.035 125.755 122.820 -0.165 0.000 2.381 69 A HA 0.808 5.097 4.320 -0.052 0.000 0.299 69 A C -1.721 175.890 177.584 0.045 0.000 1.049 69 A CA -0.494 51.483 52.037 -0.101 0.000 0.715 69 A CB 0.490 19.442 19.000 -0.079 0.000 1.222 69 A HN 0.474 nan 8.150 nan 0.000 0.428 70 F N 1.675 121.751 119.950 0.210 0.000 2.421 70 F HA 0.739 5.242 4.527 -0.040 0.000 0.337 70 F C 0.932 176.808 175.800 0.126 0.000 1.105 70 F CA -0.702 57.344 58.000 0.078 0.000 1.049 70 F CB 2.015 41.038 39.000 0.037 0.000 1.139 70 F HN 0.642 nan 8.300 nan 0.000 0.479 71 S N 2.457 118.394 115.700 0.395 0.000 2.685 71 S HA 0.948 5.386 4.470 -0.052 0.000 0.282 71 S C -1.273 173.601 174.600 0.457 0.000 1.159 71 S CA -0.972 57.436 58.200 0.347 0.000 0.833 71 S CB 2.130 65.482 63.200 0.253 0.000 1.151 71 S HN 0.502 nan 8.310 nan 0.000 0.485 72 L N 0.088 121.557 121.223 0.409 0.000 2.359 72 L HA 0.803 5.112 4.340 -0.052 0.000 0.256 72 L C -1.115 175.990 176.870 0.392 0.000 1.026 72 L CA -0.705 54.377 54.840 0.403 0.000 0.828 72 L CB 2.101 44.365 42.059 0.343 0.000 1.406 72 L HN 0.867 nan 8.230 nan 0.000 0.413 73 E N -0.473 119.910 120.200 0.304 0.000 3.284 73 E HA 0.248 4.567 4.350 -0.052 0.000 0.277 73 E C -0.091 176.519 176.600 0.016 0.000 1.218 73 E CA -0.106 56.419 56.400 0.209 0.000 0.925 73 E CB 0.824 30.717 29.700 0.322 0.000 1.409 73 E HN 0.487 nan 8.360 nan 0.000 0.388 74 S N -0.033 115.709 115.700 0.071 0.000 2.392 74 S HA -0.247 4.192 4.470 -0.052 0.000 0.232 74 S C 1.796 176.357 174.600 -0.064 0.000 1.041 74 S CA 1.720 59.946 58.200 0.043 0.000 1.026 74 S CB -0.242 63.098 63.200 0.233 0.000 0.845 74 S HN 0.655 nan 8.310 nan 0.000 0.465 75 S N 1.551 117.238 115.700 -0.022 0.000 2.419 75 S HA 0.084 4.523 4.470 -0.052 0.000 0.233 75 S C 1.466 176.015 174.600 -0.086 0.000 1.016 75 S CA 0.778 58.959 58.200 -0.033 0.000 0.974 75 S CB -0.282 62.915 63.200 -0.004 0.000 0.786 75 S HN 0.518 nan 8.310 nan 0.000 0.492 76 A N 0.375 123.120 122.820 -0.124 0.000 2.500 76 A HA 0.653 4.942 4.320 -0.052 0.000 0.267 76 A C 0.856 178.248 177.584 -0.320 0.000 1.290 76 A CA 0.101 52.046 52.037 -0.153 0.000 0.928 76 A CB -0.460 18.498 19.000 -0.070 0.000 1.066 76 A HN 0.619 nan 8.150 nan 0.000 0.516 77 S N 0.338 115.713 115.700 -0.543 0.000 3.559 77 S HA -0.135 4.304 4.470 -0.052 0.000 0.369 77 S C 0.202 174.150 174.600 -1.088 0.000 0.987 77 S CA 1.204 58.741 58.200 -1.105 0.000 1.187 77 S CB -1.805 61.039 63.200 -0.594 0.000 0.914 77 S HN 0.759 nan 8.310 nan 0.000 0.480 78 T N 1.069 115.085 114.554 -0.896 0.000 2.893 78 T HA 0.755 5.074 4.350 -0.052 0.000 0.293 78 T C -0.144 174.293 174.700 -0.439 0.000 1.027 78 T CA -0.012 61.741 62.100 -0.579 0.000 0.988 78 T CB 2.026 70.589 68.868 -0.507 0.000 1.043 78 T HN 0.575 nan 8.240 nan 0.000 0.461 79 A N 2.381 125.016 122.820 -0.308 0.000 2.365 79 A HA 0.929 5.218 4.320 -0.052 0.000 0.318 79 A C -1.391 176.068 177.584 -0.208 0.000 1.091 79 A CA -0.665 51.372 52.037 -0.000 0.000 0.763 79 A CB 0.738 19.936 19.000 0.331 0.000 1.248 79 A HN 0.684 nan 8.150 nan 0.000 0.442 80 F N 0.435 120.578 119.950 0.322 0.000 2.579 80 F HA 0.691 5.186 4.527 -0.054 0.000 0.324 80 F C -0.369 175.395 175.800 -0.059 0.000 1.058 80 F CA -0.919 57.175 58.000 0.157 0.000 0.944 80 F CB 2.201 41.246 39.000 0.075 0.000 1.245 80 F HN 0.421 nan 8.300 nan 0.000 0.477 81 L N 2.439 123.554 121.223 -0.181 0.000 2.372 81 L HA 0.481 4.790 4.340 -0.052 0.000 0.274 81 L C -1.014 175.740 176.870 -0.192 0.000 0.988 81 L CA -0.284 54.290 54.840 -0.444 0.000 0.833 81 L CB 1.598 42.967 42.059 -1.150 0.000 1.236 81 L HN 0.717 nan 8.230 nan 0.000 0.410 82 Q N 5.058 124.797 119.800 -0.102 0.000 2.316 82 Q HA 0.677 4.986 4.340 -0.052 0.000 0.264 82 Q C -1.602 174.286 176.000 -0.186 0.000 0.987 82 Q CA -0.580 55.148 55.803 -0.125 0.000 0.852 82 Q CB 1.567 30.245 28.738 -0.100 0.000 1.287 82 Q HN 0.781 nan 8.270 nan 0.000 0.448 83 I N 3.456 123.875 120.570 -0.251 0.000 2.418 83 I HA 0.377 4.516 4.170 -0.052 0.000 0.287 83 I C -0.641 175.277 176.117 -0.332 0.000 1.008 83 I CA -0.765 60.279 61.300 -0.427 0.000 1.104 83 I CB 1.943 39.686 38.000 -0.428 0.000 1.264 83 I HN 0.649 nan 8.210 nan 0.000 0.438 84 N N 3.452 121.932 118.700 -0.366 0.000 2.477 84 N HA 0.282 4.991 4.740 -0.052 0.000 0.284 84 N C 0.208 175.580 175.510 -0.230 0.000 1.182 84 N CA -0.681 52.220 53.050 -0.248 0.000 0.949 84 N CB 0.399 38.755 38.487 -0.218 0.000 1.204 84 N HN 0.578 nan 8.380 nan 0.000 0.526 85 N N 0.616 119.223 118.700 -0.155 0.000 2.707 85 N HA -0.194 4.515 4.740 -0.052 0.000 0.253 85 N C -1.148 174.293 175.510 -0.115 0.000 0.998 85 N CA 0.232 53.210 53.050 -0.121 0.000 0.751 85 N CB -1.102 37.315 38.487 -0.116 0.000 0.920 85 N HN 0.479 nan 8.380 nan 0.000 0.539 86 L N -0.403 120.756 121.223 -0.105 0.000 2.605 86 L HA -0.116 4.193 4.340 -0.052 0.000 0.296 86 L C 1.163 178.015 176.870 -0.029 0.000 1.255 86 L CA 1.037 55.836 54.840 -0.068 0.000 0.879 86 L CB 0.147 42.182 42.059 -0.039 0.000 1.124 86 L HN 0.227 nan 8.230 nan 0.000 0.507 87 K N 1.986 122.387 120.400 0.003 0.000 2.395 87 K HA 0.315 4.604 4.320 -0.052 0.000 0.247 87 K C 0.360 176.992 176.600 0.053 0.000 0.973 87 K CA -1.064 55.236 56.287 0.021 0.000 0.828 87 K CB 1.379 33.894 32.500 0.025 0.000 1.272 87 K HN 0.349 nan 8.250 nan 0.000 0.439 88 N N 1.491 120.217 118.700 0.043 0.000 2.094 88 N HA -0.180 4.529 4.740 -0.052 0.000 0.191 88 N C 0.813 176.375 175.510 0.088 0.000 1.023 88 N CA 1.594 54.677 53.050 0.055 0.000 0.857 88 N CB 0.031 38.535 38.487 0.027 0.000 1.013 88 N HN 0.519 nan 8.380 nan 0.000 0.426 89 E N 0.626 120.881 120.200 0.091 0.000 2.472 89 E HA -0.066 4.253 4.350 -0.052 0.000 0.200 89 E C 0.664 177.374 176.600 0.182 0.000 1.046 89 E CA 0.453 56.923 56.400 0.116 0.000 0.871 89 E CB -0.094 29.663 29.700 0.095 0.000 0.806 89 E HN 0.324 nan 8.360 nan 0.000 0.533 90 D N -0.188 120.341 120.400 0.214 0.000 2.347 90 D HA -0.028 4.581 4.640 -0.052 0.000 0.213 90 D C 0.006 176.515 176.300 0.348 0.000 0.985 90 D CA 0.434 54.637 54.000 0.339 0.000 0.879 90 D CB -0.129 40.843 40.800 0.287 0.000 0.919 90 D HN 0.018 nan 8.370 nan 0.000 0.526 91 T N 1.581 116.274 114.554 0.233 0.000 2.831 91 T HA 0.385 4.704 4.350 -0.052 0.000 0.291 91 T C 0.282 175.083 174.700 0.169 0.000 0.981 91 T CA 0.270 62.495 62.100 0.208 0.000 1.174 91 T CB 0.446 69.412 68.868 0.163 0.000 0.929 91 T HN 0.206 nan 8.240 nan 0.000 0.532 92 A N 3.397 126.309 122.820 0.152 0.000 2.415 92 A HA 0.589 4.878 4.320 -0.052 0.000 0.294 92 A C -0.482 177.059 177.584 -0.071 0.000 1.019 92 A CA -1.020 51.003 52.037 -0.023 0.000 0.603 92 A CB 0.667 19.537 19.000 -0.217 0.000 1.382 92 A HN 0.525 nan 8.150 nan 0.000 0.483 93 T N 1.379 115.819 114.554 -0.190 0.000 2.767 93 T HA 0.598 4.917 4.350 -0.052 0.000 0.284 93 T C -1.288 173.125 174.700 -0.479 0.000 0.973 93 T CA 0.439 62.390 62.100 -0.248 0.000 0.996 93 T CB -0.033 68.658 68.868 -0.295 0.000 0.927 93 T HN 0.339 nan 8.240 nan 0.000 0.456 94 Y N 2.496 122.681 120.300 -0.192 0.000 2.330 94 Y HA 0.579 5.096 4.550 -0.056 0.000 0.336 94 Y C -0.236 175.604 175.900 -0.100 0.000 1.036 94 Y CA -1.136 56.958 58.100 -0.010 0.000 1.125 94 Y CB 0.829 39.392 38.460 0.172 0.000 1.194 94 Y HN 0.528 nan 8.280 nan 0.000 0.469 95 F N 1.988 122.196 119.950 0.430 0.000 2.522 95 F HA 0.606 5.102 4.527 -0.051 0.000 0.324 95 F C -0.078 175.716 175.800 -0.010 0.000 1.077 95 F CA -1.316 56.854 58.000 0.283 0.000 0.944 95 F CB 1.224 40.467 39.000 0.406 0.000 1.175 95 F HN 0.511 nan 8.300 nan 0.000 0.468 96 c N 1.091 119.604 118.600 -0.146 0.000 2.411 96 c HA 1.003 5.542 4.570 -0.052 0.000 0.330 96 c C -0.247 173.561 174.090 -0.470 0.000 1.224 96 c CA -0.710 55.132 56.329 -0.813 0.000 1.770 96 c CB 0.252 42.074 42.510 -1.146 0.000 2.297 96 c HN 1.084 nan 8.230 nan 0.000 0.507 97 A N 3.074 125.562 122.820 -0.554 0.000 2.515 97 A HA 0.906 5.195 4.320 -0.052 0.000 0.296 97 A C -0.878 176.525 177.584 -0.302 0.000 1.094 97 A CA -0.673 51.029 52.037 -0.558 0.000 0.718 97 A CB 1.446 19.809 19.000 -1.061 0.000 1.307 97 A HN 1.012 nan 8.150 nan 0.000 0.408 98 R N 0.958 121.321 120.500 -0.228 0.000 2.494 98 R HA 0.649 4.958 4.340 -0.052 0.000 0.305 98 R C -0.199 176.016 176.300 -0.141 0.000 0.959 98 R CA -0.311 55.720 56.100 -0.116 0.000 0.864 98 R CB 1.740 31.940 30.300 -0.166 0.000 1.159 98 R HN 1.036 nan 8.270 nan 0.000 0.446 99 A N 2.268 125.044 122.820 -0.073 0.000 2.351 99 A HA 0.391 4.680 4.320 -0.052 0.000 0.257 99 A C 0.189 177.697 177.584 -0.126 0.000 1.087 99 A CA -0.162 51.799 52.037 -0.126 0.000 0.798 99 A CB 0.632 19.617 19.000 -0.025 0.000 1.033 99 A HN 0.831 nan 8.150 nan 0.000 0.488 100 T N -2.059 112.411 114.554 -0.140 0.000 2.883 100 T HA 0.473 4.792 4.350 -0.052 0.000 0.284 100 T C 1.116 175.791 174.700 -0.042 0.000 1.041 100 T CA 0.233 62.263 62.100 -0.118 0.000 1.007 100 T CB 0.741 69.524 68.868 -0.142 0.000 1.220 100 T HN 0.412 nan 8.240 nan 0.000 0.552 101 T N 0.960 115.513 114.554 -0.002 0.000 2.665 101 T HA -0.054 4.265 4.350 -0.052 0.000 0.268 101 T C 1.989 176.656 174.700 -0.055 0.000 1.035 101 T CA 1.915 64.012 62.100 -0.006 0.000 1.151 101 T CB -0.786 68.088 68.868 0.010 0.000 0.862 101 T HN 0.830 nan 8.240 nan 0.000 0.438 102 A N -0.157 122.617 122.820 -0.077 0.000 2.267 102 A HA 0.378 4.667 4.320 -0.052 0.000 0.213 102 A C 1.167 178.672 177.584 -0.132 0.000 1.192 102 A CA 0.320 52.300 52.037 -0.095 0.000 0.851 102 A CB 0.360 19.311 19.000 -0.082 0.000 0.881 102 A HN 0.406 nan 8.150 nan 0.000 0.494 103 T N -1.423 113.035 114.554 -0.159 0.000 2.991 103 T HA 0.429 4.748 4.350 -0.052 0.000 0.303 103 T C -0.010 174.526 174.700 -0.274 0.000 1.015 103 T CA -0.334 61.640 62.100 -0.209 0.000 1.007 103 T CB 1.390 70.142 68.868 -0.193 0.000 1.034 103 T HN 0.125 nan 8.240 nan 0.000 0.446 104 E N 3.098 123.074 120.200 -0.374 0.000 2.152 104 E HA 0.208 4.527 4.350 -0.052 0.000 0.192 104 E C 0.370 176.542 176.600 -0.715 0.000 0.983 104 E CA 0.892 56.938 56.400 -0.590 0.000 0.818 104 E CB 0.088 29.324 29.700 -0.773 0.000 0.758 104 E HN 0.587 nan 8.360 nan 0.000 0.467 105 L N 0.156 121.064 121.223 -0.525 0.000 2.506 105 L HA 0.503 4.812 4.340 -0.052 0.000 0.247 105 L C 0.511 177.195 176.870 -0.311 0.000 1.141 105 L CA -0.470 54.048 54.840 -0.537 0.000 0.973 105 L CB 1.041 42.857 42.059 -0.405 0.000 1.319 105 L HN 0.044 nan 8.230 nan 0.000 0.455 106 A N 1.348 123.961 122.820 -0.346 0.000 1.920 106 A HA 0.236 4.525 4.320 -0.052 0.000 0.209 106 A C 0.226 177.580 177.584 -0.382 0.000 1.229 106 A CA 0.732 52.567 52.037 -0.336 0.000 0.671 106 A CB 0.243 18.991 19.000 -0.420 0.000 0.886 106 A HN 0.423 nan 8.150 nan 0.000 0.461 107 Y N -1.704 118.494 120.300 -0.170 0.000 2.364 107 Y HA 0.496 5.014 4.550 -0.053 0.000 0.340 107 Y C -0.864 174.980 175.900 -0.094 0.000 0.975 107 Y CA -0.866 57.197 58.100 -0.062 0.000 1.089 107 Y CB 1.096 39.472 38.460 -0.141 0.000 1.192 107 Y HN 0.339 nan 8.280 nan 0.000 0.454 108 W N 1.147 122.459 121.300 0.021 0.000 2.639 108 W HA 0.693 5.321 4.660 -0.053 0.000 0.347 108 W C 0.399 176.949 176.519 0.052 0.000 1.067 108 W CA -0.978 56.361 57.345 -0.009 0.000 1.218 108 W CB 1.494 30.891 29.460 -0.105 0.000 1.393 108 W HN 0.674 nan 8.180 nan 0.000 0.557 109 G N 1.021 110.013 108.800 0.321 0.000 2.547 109 G HA2 0.251 4.180 3.960 -0.052 0.000 0.291 109 G HA3 0.251 4.180 3.960 -0.052 0.000 0.291 109 G C 0.537 175.669 174.900 0.387 0.000 1.211 109 G CA -0.413 44.850 45.100 0.271 0.000 0.950 109 G HN 0.492 nan 8.290 nan 0.000 0.504 110 Q N -0.288 119.689 119.800 0.296 0.000 2.432 110 Q HA 0.237 4.546 4.340 -0.052 0.000 0.205 110 Q C 0.839 177.066 176.000 0.377 0.000 0.945 110 Q CA 0.893 56.877 55.803 0.301 0.000 0.924 110 Q CB -0.403 28.443 28.738 0.180 0.000 1.016 110 Q HN 1.845 nan 8.270 nan 0.000 0.503 111 G N 0.208 109.196 108.800 0.314 0.000 2.719 111 G HA2 -0.133 3.796 3.960 -0.052 0.000 0.686 111 G HA3 -0.133 3.796 3.960 -0.052 0.000 0.686 111 G C -0.953 173.933 174.900 -0.024 0.000 1.201 111 G CA -0.256 44.775 45.100 -0.114 0.000 0.768 111 G HN 0.210 nan 8.290 nan 0.000 0.629 112 T N 1.990 116.531 114.554 -0.022 0.000 2.847 112 T HA 0.493 4.811 4.350 -0.052 0.000 0.291 112 T C 0.022 174.782 174.700 0.100 0.000 0.998 112 T CA -0.444 61.707 62.100 0.084 0.000 0.967 112 T CB 1.491 70.456 68.868 0.160 0.000 0.954 112 T HN 1.084 nan 8.240 nan 0.000 0.441 113 L N 5.805 127.074 121.223 0.077 0.000 2.313 113 L HA 0.542 4.851 4.340 -0.052 0.000 0.282 113 L C -0.764 176.194 176.870 0.147 0.000 1.092 113 L CA 0.070 54.969 54.840 0.099 0.000 0.831 113 L CB 0.330 42.430 42.059 0.068 0.000 1.159 113 L HN 0.409 nan 8.230 nan 0.000 0.442 114 V N 4.699 124.745 119.914 0.219 0.000 2.384 114 V HA 0.518 4.607 4.120 -0.052 0.000 0.287 114 V C 0.023 176.237 176.094 0.201 0.000 1.020 114 V CA -0.462 61.962 62.300 0.207 0.000 0.850 114 V CB 1.710 33.673 31.823 0.235 0.000 0.987 114 V HN 0.861 nan 8.190 nan 0.000 0.436 115 T N 4.434 119.088 114.554 0.168 0.000 2.792 115 T HA 0.560 4.879 4.350 -0.052 0.000 0.280 115 T C -0.415 174.391 174.700 0.177 0.000 0.990 115 T CA -0.423 61.789 62.100 0.187 0.000 0.960 115 T CB 1.633 70.627 68.868 0.211 0.000 0.939 115 T HN 0.319 nan 8.240 nan 0.000 0.439 116 V N 3.029 123.040 119.914 0.160 0.000 2.347 116 V HA 0.777 4.866 4.120 -0.052 0.000 0.280 116 V C 0.028 176.180 176.094 0.097 0.000 1.021 116 V CA -0.489 61.882 62.300 0.118 0.000 0.847 116 V CB 1.298 33.176 31.823 0.092 0.000 0.990 116 V HN 0.925 nan 8.190 nan 0.000 0.444 117 S N 3.206 118.955 115.700 0.082 0.000 2.535 117 S HA 0.659 5.098 4.470 -0.052 0.000 0.272 117 S C 0.415 174.967 174.600 -0.080 0.000 1.149 117 S CA 0.232 58.417 58.200 -0.024 0.000 0.888 117 S CB 2.013 65.171 63.200 -0.071 0.000 1.110 117 S HN 0.992 nan 8.310 nan 0.000 0.463 118 A N 2.653 125.386 122.820 -0.145 0.000 2.251 118 A HA 0.670 4.959 4.320 -0.052 0.000 0.209 118 A C 1.044 178.503 177.584 -0.208 0.000 1.187 118 A CA 0.552 52.511 52.037 -0.129 0.000 0.823 118 A CB -0.673 18.266 19.000 -0.102 0.000 0.846 118 A HN 1.248 nan 8.150 nan 0.000 0.486 119 A N 0.879 123.438 122.820 -0.435 0.000 2.386 119 A HA 0.500 4.789 4.320 -0.052 0.000 0.248 119 A C 0.454 177.862 177.584 -0.294 0.000 1.082 119 A CA -0.164 51.522 52.037 -0.584 0.000 0.789 119 A CB 0.168 18.399 19.000 -1.282 0.000 1.025 119 A HN 0.604 nan 8.150 nan 0.000 0.490 120 K N 0.434 120.793 120.400 -0.068 0.000 2.185 120 K HA 0.562 4.851 4.320 -0.052 0.000 0.240 120 K C -0.638 176.150 176.600 0.313 0.000 0.983 120 K CA -0.520 55.848 56.287 0.135 0.000 0.873 120 K CB 0.872 33.416 32.500 0.075 0.000 1.118 120 K HN 0.385 nan 8.250 nan 0.000 0.441 121 T N 2.134 116.878 114.554 0.317 0.000 2.831 121 T HA 0.071 4.389 4.350 -0.052 0.000 0.291 121 T C -0.679 174.172 174.700 0.252 0.000 0.981 121 T CA 0.346 62.637 62.100 0.318 0.000 1.174 121 T CB -0.011 68.979 68.868 0.203 0.000 0.929 121 T HN 0.564 nan 8.240 nan 0.000 0.532 122 T N 6.747 121.472 114.554 0.285 0.000 2.928 122 T HA 0.438 4.757 4.350 -0.052 0.000 0.296 122 T C -2.627 172.139 174.700 0.109 0.000 1.000 122 T CA -1.246 60.959 62.100 0.176 0.000 0.989 122 T CB 1.991 70.948 68.868 0.148 0.000 1.005 122 T HN 0.284 nan 8.240 nan 0.000 0.442 123 P HA 0.338 nan 4.420 nan 0.000 0.274 123 P C -2.705 174.555 177.300 -0.067 0.000 1.237 123 P CA -1.562 61.516 63.100 -0.036 0.000 0.793 123 P CB -0.159 31.555 31.700 0.023 0.000 0.977 124 P HA 0.188 nan 4.420 nan 0.000 0.278 124 P C -0.641 176.598 177.300 -0.102 0.000 1.258 124 P CA -0.354 62.715 63.100 -0.053 0.000 0.811 124 P CB 0.671 32.307 31.700 -0.106 0.000 1.063 125 S N 0.079 115.703 115.700 -0.127 0.000 2.442 125 S HA 0.385 4.824 4.470 -0.052 0.000 0.297 125 S C -0.108 174.186 174.600 -0.511 0.000 1.131 125 S CA -0.585 57.409 58.200 -0.343 0.000 1.092 125 S CB 0.640 63.632 63.200 -0.346 0.000 0.998 125 S HN 0.183 nan 8.310 nan 0.000 0.478 126 V N 4.659 124.245 119.914 -0.547 0.000 2.384 126 V HA 0.428 4.517 4.120 -0.052 0.000 0.287 126 V C -1.346 174.481 176.094 -0.444 0.000 1.020 126 V CA -0.612 61.453 62.300 -0.390 0.000 0.850 126 V CB 0.376 32.066 31.823 -0.222 0.000 0.987 126 V HN 0.796 nan 8.190 nan 0.000 0.436 127 Y N 6.214 126.526 120.300 0.020 0.000 2.393 127 Y HA 0.582 5.101 4.550 -0.052 0.000 0.341 127 Y C -2.232 173.694 175.900 0.043 0.000 0.988 127 Y CA -3.161 54.958 58.100 0.032 0.000 1.078 127 Y CB 1.936 40.420 38.460 0.039 0.000 1.203 127 Y HN 0.420 nan 8.280 nan 0.000 0.453 128 P HA 0.277 nan 4.420 nan 0.000 0.278 128 P C -1.023 176.371 177.300 0.156 0.000 1.238 128 P CA -0.261 62.936 63.100 0.162 0.000 0.794 128 P CB 1.480 33.268 31.700 0.147 0.000 0.955 129 L N 1.938 123.243 121.223 0.138 0.000 2.318 129 L HA 0.644 4.953 4.340 -0.052 0.000 0.277 129 L C 0.259 177.154 176.870 0.041 0.000 1.008 129 L CA -0.741 54.156 54.840 0.094 0.000 0.846 129 L CB 1.455 43.573 42.059 0.098 0.000 1.220 129 L HN 0.357 nan 8.230 nan 0.000 0.423 130 A N 4.863 127.717 122.820 0.056 0.000 2.330 130 A HA 0.863 5.152 4.320 -0.052 0.000 0.327 130 A C -2.366 175.258 177.584 0.067 0.000 1.155 130 A CA -1.452 50.616 52.037 0.052 0.000 0.803 130 A CB 0.639 19.753 19.000 0.190 0.000 1.208 130 A HN 0.470 nan 8.150 nan 0.000 0.477 131 P HA 0.152 nan 4.420 nan 0.000 0.260 131 P C 0.605 177.961 177.300 0.093 0.000 1.185 131 P CA 0.493 63.634 63.100 0.069 0.000 0.763 131 P CB 0.413 32.164 31.700 0.085 0.000 0.776 140 M N 1.877 121.490 119.600 0.022 0.000 2.777 140 M HA 0.836 5.285 4.480 -0.052 0.000 0.307 140 M C -0.832 175.484 176.300 0.026 0.000 1.228 140 M CA -0.961 54.348 55.300 0.015 0.000 0.871 140 M CB 1.637 34.236 32.600 -0.002 0.000 1.721 140 M HN 0.369 nan 8.290 nan 0.000 0.487 141 V N 0.431 120.350 119.914 0.008 0.000 2.891 141 V HA 0.605 4.694 4.120 -0.052 0.000 0.304 141 V C -1.253 174.780 176.094 -0.101 0.000 1.171 141 V CA -0.169 62.131 62.300 -0.001 0.000 0.943 141 V CB 2.480 34.364 31.823 0.102 0.000 1.037 141 V HN 0.942 nan 8.190 nan 0.000 0.427 142 T N 7.900 122.383 114.554 -0.118 0.000 2.771 142 T HA 0.707 5.026 4.350 -0.052 0.000 0.281 142 T C -0.373 174.184 174.700 -0.238 0.000 0.982 142 T CA -0.165 61.837 62.100 -0.163 0.000 0.978 142 T CB 0.996 69.820 68.868 -0.075 0.000 0.930 142 T HN 0.554 nan 8.240 nan 0.000 0.447 143 L N 1.578 122.596 121.223 -0.342 0.000 2.235 143 L HA 0.997 5.306 4.340 -0.052 0.000 0.260 143 L C 0.629 177.385 176.870 -0.190 0.000 1.025 143 L CA -1.023 53.607 54.840 -0.350 0.000 0.836 143 L CB 2.067 43.775 42.059 -0.584 0.000 1.395 143 L HN 0.818 nan 8.230 nan 0.000 0.443 144 G N -1.105 107.707 108.800 0.020 0.000 2.495 144 G HA2 0.532 4.461 3.960 -0.052 0.000 0.294 144 G HA3 0.532 4.461 3.960 -0.052 0.000 0.294 144 G C -2.309 172.834 174.900 0.404 0.000 1.397 144 G CA -0.349 44.925 45.100 0.291 0.000 0.790 144 G HN 0.588 nan 8.290 nan 0.000 0.486 145 c N -0.583 118.244 118.600 0.378 0.000 2.698 145 c HA 0.744 5.283 4.570 -0.052 0.000 0.309 145 c C -0.746 173.451 174.090 0.178 0.000 1.186 145 c CA -0.597 55.850 56.329 0.196 0.000 1.474 145 c CB 1.042 43.550 42.510 -0.004 0.000 2.020 145 c HN 0.827 nan 8.230 nan 0.000 0.474 146 L N 3.845 125.171 121.223 0.173 0.000 2.313 146 L HA 0.782 5.091 4.340 -0.052 0.000 0.283 146 L C -0.756 176.209 176.870 0.158 0.000 1.013 146 L CA 0.036 54.992 54.840 0.194 0.000 0.816 146 L CB 1.439 43.640 42.059 0.236 0.000 1.236 146 L HN 0.513 nan 8.230 nan 0.000 0.419 147 V N 5.504 125.505 119.914 0.145 0.000 2.313 147 V HA 0.483 4.572 4.120 -0.052 0.000 0.278 147 V C -0.112 176.120 176.094 0.229 0.000 1.017 147 V CA -0.670 61.692 62.300 0.103 0.000 0.823 147 V CB 0.935 32.781 31.823 0.037 0.000 1.010 147 V HN 0.751 nan 8.190 nan 0.000 0.443 148 K N 3.182 123.696 120.400 0.190 0.000 2.324 148 K HA 0.642 4.930 4.320 -0.052 0.000 0.253 148 K C 0.580 177.286 176.600 0.176 0.000 0.932 148 K CA 0.106 56.523 56.287 0.216 0.000 0.799 148 K CB 1.697 34.356 32.500 0.266 0.000 1.154 148 K HN 0.951 nan 8.250 nan 0.000 0.425 149 G N 3.575 112.450 108.800 0.126 0.000 2.291 149 G HA2 -0.260 3.669 3.960 -0.052 0.000 0.271 149 G HA3 -0.260 3.669 3.960 -0.052 0.000 0.271 149 G C -0.837 174.125 174.900 0.103 0.000 1.099 149 G CA 0.710 45.850 45.100 0.067 0.000 0.919 149 G HN 0.647 nan 8.290 nan 0.000 0.496 150 Y N -1.949 118.391 120.300 0.068 0.000 2.567 150 Y HA 0.894 5.414 4.550 -0.050 0.000 0.333 150 Y C -0.451 175.626 175.900 0.295 0.000 1.106 150 Y CA -2.946 55.160 58.100 0.009 0.000 1.157 150 Y CB 1.634 39.934 38.460 -0.267 0.000 1.277 150 Y HN 0.563 nan 8.280 nan 0.000 0.490 151 F N 3.158 123.270 119.950 0.270 0.000 2.652 151 F HA 0.567 5.063 4.527 -0.052 0.000 0.320 151 F C -3.110 172.941 175.800 0.419 0.000 1.115 151 F CA -2.030 56.187 58.000 0.361 0.000 1.053 151 F CB 2.078 41.181 39.000 0.172 0.000 1.297 151 F HN 0.447 nan 8.300 nan 0.000 0.471 152 P HA 0.293 nan 4.420 nan 0.000 0.297 152 P C -1.051 176.253 177.300 0.006 0.000 1.307 152 P CA -0.254 62.433 63.100 -0.689 0.000 0.773 152 P CB 1.201 32.420 31.700 -0.802 0.000 1.265 153 E N 0.089 120.186 120.200 -0.171 0.000 2.374 153 E HA 0.288 4.607 4.350 -0.052 0.000 0.260 153 E C -1.731 174.819 176.600 -0.083 0.000 1.101 153 E CA -1.198 55.144 56.400 -0.096 0.000 0.907 153 E CB -0.149 29.356 29.700 -0.326 0.000 1.014 153 E HN 0.469 nan 8.360 nan 0.000 0.427 154 P HA 0.347 nan 4.420 nan 0.000 0.309 154 P C -1.275 175.999 177.300 -0.043 0.000 1.302 154 P CA -0.608 62.477 63.100 -0.024 0.000 0.835 154 P CB 0.990 32.658 31.700 -0.053 0.000 1.324 155 V N -4.654 115.192 119.914 -0.114 0.000 2.962 155 V HA 0.772 4.861 4.120 -0.052 0.000 0.313 155 V C -0.653 175.363 176.094 -0.130 0.000 1.099 155 V CA -0.506 61.683 62.300 -0.184 0.000 0.971 155 V CB 1.445 33.011 31.823 -0.428 0.000 1.028 155 V HN 0.524 nan 8.190 nan 0.000 0.430 156 T N 2.565 117.046 114.554 -0.121 0.000 2.823 156 T HA 0.734 5.052 4.350 -0.052 0.000 0.279 156 T C -0.541 174.084 174.700 -0.124 0.000 0.998 156 T CA -0.429 61.613 62.100 -0.098 0.000 0.994 156 T CB 1.602 70.421 68.868 -0.082 0.000 0.960 156 T HN 0.759 nan 8.240 nan 0.000 0.448 157 V N 2.551 122.395 119.914 -0.117 0.000 2.540 157 V HA 0.757 4.846 4.120 -0.052 0.000 0.302 157 V C 0.156 176.143 176.094 -0.178 0.000 1.035 157 V CA -0.550 61.641 62.300 -0.182 0.000 0.873 157 V CB 2.026 33.755 31.823 -0.158 0.000 0.992 157 V HN 0.976 nan 8.190 nan 0.000 0.428 158 T N 3.200 117.585 114.554 -0.282 0.000 2.865 158 T HA 0.708 5.027 4.350 -0.052 0.000 0.294 158 T C -2.164 172.318 174.700 -0.363 0.000 1.119 158 T CA -0.370 61.620 62.100 -0.183 0.000 1.007 158 T CB 1.443 70.259 68.868 -0.086 0.000 1.225 158 T HN 0.554 nan 8.240 nan 0.000 0.515 159 W N 1.877 123.159 121.300 -0.031 0.000 2.739 159 W HA 0.446 5.075 4.660 -0.052 0.000 0.331 159 W C 0.263 176.771 176.519 -0.018 0.000 1.049 159 W CA -0.584 56.745 57.345 -0.027 0.000 1.234 159 W CB 0.936 30.373 29.460 -0.038 0.000 1.404 159 W HN 0.751 nan 8.180 nan 0.000 0.477 160 N N 1.680 120.507 118.700 0.212 0.000 2.708 160 N HA -0.250 4.459 4.740 -0.052 0.000 0.251 160 N C 0.181 175.736 175.510 0.074 0.000 1.017 160 N CA 1.742 54.869 53.050 0.127 0.000 0.742 160 N CB -1.595 36.970 38.487 0.131 0.000 0.943 160 N HN 0.510 nan 8.380 nan 0.000 0.539 161 S N -2.999 112.726 115.700 0.041 0.000 3.587 161 S HA -0.123 4.316 4.470 -0.052 0.000 0.337 161 S C 1.373 175.987 174.600 0.024 0.000 1.119 161 S CA 1.702 59.911 58.200 0.015 0.000 0.976 161 S CB -1.566 61.640 63.200 0.010 0.000 0.922 161 S HN 1.604 nan 8.310 nan 0.000 0.503 162 G N -0.855 107.974 108.800 0.047 0.000 2.194 162 G HA2 -0.322 3.607 3.960 -0.052 0.000 0.236 162 G HA3 -0.322 3.607 3.960 -0.052 0.000 0.236 162 G C 0.823 175.752 174.900 0.049 0.000 0.987 162 G CA 0.617 45.744 45.100 0.046 0.000 0.635 162 G HN 0.866 nan 8.290 nan 0.000 0.520 163 S N -0.314 115.419 115.700 0.056 0.000 2.423 163 S HA 0.210 4.649 4.470 -0.052 0.000 0.231 163 S C 1.032 175.660 174.600 0.046 0.000 1.014 163 S CA 0.566 58.793 58.200 0.045 0.000 0.965 163 S CB 0.030 63.258 63.200 0.047 0.000 0.785 163 S HN 0.469 nan 8.310 nan 0.000 0.495 164 L N 2.170 123.439 121.223 0.077 0.000 2.280 164 L HA 0.357 4.666 4.340 -0.052 0.000 0.287 164 L C 0.355 177.257 176.870 0.052 0.000 1.023 164 L CA -0.285 54.585 54.840 0.050 0.000 0.819 164 L CB 1.356 43.449 42.059 0.056 0.000 1.212 164 L HN 0.194 nan 8.230 nan 0.000 0.420 165 S N -2.061 113.635 115.700 -0.007 0.000 2.874 165 S HA -0.024 4.414 4.470 -0.052 0.000 0.257 165 S C 1.115 175.674 174.600 -0.069 0.000 0.975 165 S CA 0.115 58.304 58.200 -0.018 0.000 1.326 165 S CB 0.331 63.533 63.200 0.005 0.000 1.215 165 S HN 0.581 nan 8.310 nan 0.000 0.679 166 S N 2.069 117.716 115.700 -0.088 0.000 2.336 166 S HA 0.250 4.689 4.470 -0.052 0.000 0.216 166 S C 1.482 175.989 174.600 -0.156 0.000 1.032 166 S CA 0.927 59.067 58.200 -0.100 0.000 0.973 166 S CB -1.115 62.038 63.200 -0.079 0.000 0.888 166 S HN 0.784 nan 8.310 nan 0.000 0.455 167 G N 1.811 110.492 108.800 -0.200 0.000 4.464 167 G HA2 0.555 4.484 3.960 -0.052 0.000 0.297 167 G HA3 0.555 4.484 3.960 -0.052 0.000 0.297 167 G C -0.682 173.979 174.900 -0.398 0.000 1.342 167 G CA -0.421 44.514 45.100 -0.275 0.000 1.335 167 G HN 0.356 nan 8.290 nan 0.000 0.609 168 V N 1.985 121.652 119.914 -0.411 0.000 2.394 168 V HA 0.396 4.485 4.120 -0.052 0.000 0.282 168 V C -0.606 175.203 176.094 -0.475 0.000 1.031 168 V CA -0.854 61.232 62.300 -0.357 0.000 0.881 168 V CB 1.233 32.977 31.823 -0.132 0.000 0.982 168 V HN 0.455 nan 8.190 nan 0.000 0.451 169 H N 2.401 121.373 119.070 -0.164 0.000 2.887 169 H HA 0.380 4.905 4.556 -0.052 0.000 0.300 169 H C -0.397 174.642 175.328 -0.482 0.000 1.038 169 H CA -0.406 55.404 56.048 -0.398 0.000 1.352 169 H CB 1.745 31.184 29.762 -0.538 0.000 1.473 169 H HN 0.518 nan 8.280 nan 0.000 0.503 170 T N 5.029 119.433 114.554 -0.250 0.000 2.743 170 T HA 0.316 4.635 4.350 -0.052 0.000 0.292 170 T C 0.323 174.898 174.700 -0.208 0.000 0.972 170 T CA -0.418 61.620 62.100 -0.103 0.000 0.967 170 T CB 0.089 68.967 68.868 0.016 0.000 0.926 170 T HN 0.170 nan 8.240 nan 0.000 0.459 171 F N 3.485 123.507 119.950 0.121 0.000 2.378 171 F HA 0.440 4.935 4.527 -0.052 0.000 0.325 171 F C -1.716 174.139 175.800 0.092 0.000 1.097 171 F CA -2.643 55.414 58.000 0.095 0.000 1.079 171 F CB 0.127 39.178 39.000 0.085 0.000 1.240 171 F HN 0.321 nan 8.300 nan 0.000 0.519 172 P HA 0.146 nan 4.420 nan 0.000 0.268 172 P C -0.808 176.610 177.300 0.197 0.000 1.204 172 P CA -0.269 62.941 63.100 0.184 0.000 0.768 172 P CB 0.381 32.172 31.700 0.152 0.000 0.842 173 A N 2.991 125.920 122.820 0.181 0.000 2.425 173 A HA 0.425 4.714 4.320 -0.052 0.000 0.242 173 A C -0.200 177.508 177.584 0.207 0.000 1.077 173 A CA 0.001 52.165 52.037 0.211 0.000 0.781 173 A CB 0.145 19.270 19.000 0.208 0.000 1.020 173 A HN 0.387 nan 8.150 nan 0.000 0.494 174 V N 2.165 122.198 119.914 0.200 0.000 2.709 174 V HA 0.297 4.386 4.120 -0.052 0.000 0.308 174 V C -0.201 175.957 176.094 0.107 0.000 1.062 174 V CA -0.507 61.885 62.300 0.153 0.000 0.901 174 V CB 1.733 33.611 31.823 0.093 0.000 1.003 174 V HN 0.782 nan 8.190 nan 0.000 0.425 175 L N 3.634 124.883 121.223 0.044 0.000 2.410 175 L HA 0.429 4.738 4.340 -0.052 0.000 0.273 175 L C -0.051 176.770 176.870 -0.082 0.000 1.144 175 L CA 0.241 55.010 54.840 -0.118 0.000 0.863 175 L CB 0.661 42.627 42.059 -0.154 0.000 1.140 175 L HN 0.682 nan 8.230 nan 0.000 0.463 176 Q N 2.275 122.010 119.800 -0.108 0.000 2.533 176 Q HA 0.276 4.585 4.340 -0.052 0.000 0.251 176 Q C -0.247 175.699 176.000 -0.089 0.000 0.966 176 Q CA -0.293 55.468 55.803 -0.068 0.000 0.714 176 Q CB 1.297 30.015 28.738 -0.033 0.000 1.284 176 Q HN 0.560 nan 8.270 nan 0.000 0.478 177 S N 3.724 119.371 115.700 -0.088 0.000 3.695 177 S HA -0.177 4.262 4.470 -0.052 0.000 0.310 177 S C -0.133 174.390 174.600 -0.129 0.000 1.166 177 S CA 0.937 59.081 58.200 -0.092 0.000 0.882 177 S CB -1.373 61.789 63.200 -0.064 0.000 0.949 177 S HN 0.933 nan 8.310 nan 0.000 0.540 178 D N -1.947 118.347 120.400 -0.176 0.000 2.748 178 D HA -0.159 4.450 4.640 -0.052 0.000 0.189 178 D C -0.039 176.042 176.300 -0.366 0.000 0.982 178 D CA 1.863 55.707 54.000 -0.259 0.000 1.017 178 D CB -0.808 39.851 40.800 -0.234 0.000 1.076 178 D HN 0.629 nan 8.370 nan 0.000 0.446 179 L N -0.516 120.523 121.223 -0.308 0.000 2.301 179 L HA 0.591 4.900 4.340 -0.052 0.000 0.264 179 L C -0.208 176.426 176.870 -0.392 0.000 1.016 179 L CA -1.187 53.464 54.840 -0.314 0.000 0.821 179 L CB 1.020 42.996 42.059 -0.138 0.000 1.346 179 L HN -0.180 nan 8.230 nan 0.000 0.429 180 Y N -0.456 119.673 120.300 -0.284 0.000 2.320 180 Y HA 0.477 4.996 4.550 -0.052 0.000 0.324 180 Y C 0.230 175.836 175.900 -0.490 0.000 1.190 180 Y CA -0.371 57.436 58.100 -0.488 0.000 1.215 180 Y CB 1.669 39.595 38.460 -0.889 0.000 1.221 180 Y HN 0.349 nan 8.280 nan 0.000 0.486 181 T N 4.683 119.231 114.554 -0.009 0.000 2.916 181 T HA 0.647 4.966 4.350 -0.052 0.000 0.298 181 T C -1.373 173.462 174.700 0.225 0.000 1.031 181 T CA -0.732 61.447 62.100 0.133 0.000 0.993 181 T CB 1.331 70.258 68.868 0.097 0.000 1.045 181 T HN 0.619 nan 8.240 nan 0.000 0.454 182 L N 1.858 123.262 121.223 0.301 0.000 2.479 182 L HA 0.914 5.223 4.340 -0.052 0.000 0.255 182 L C -1.288 175.725 176.870 0.239 0.000 1.026 182 L CA -0.582 54.426 54.840 0.279 0.000 0.842 182 L CB 2.188 44.449 42.059 0.337 0.000 1.444 182 L HN 0.823 nan 8.230 nan 0.000 0.409 183 S N 0.897 116.758 115.700 0.268 0.000 2.564 183 S HA 0.770 5.209 4.470 -0.052 0.000 0.274 183 S C -1.091 173.762 174.600 0.422 0.000 1.124 183 S CA -0.625 57.746 58.200 0.285 0.000 0.869 183 S CB 1.806 65.135 63.200 0.215 0.000 1.105 183 S HN 0.739 nan 8.310 nan 0.000 0.472 184 S N 0.796 116.727 115.700 0.385 0.000 2.536 184 S HA 0.832 5.271 4.470 -0.052 0.000 0.287 184 S C -0.889 173.998 174.600 0.479 0.000 1.101 184 S CA -0.391 58.064 58.200 0.424 0.000 0.950 184 S CB 1.397 64.825 63.200 0.381 0.000 1.056 184 S HN 1.456 nan 8.310 nan 0.000 0.481 185 S N 2.362 118.281 115.700 0.366 0.000 2.542 185 S HA 0.848 5.287 4.470 -0.052 0.000 0.293 185 S C -1.074 173.433 174.600 -0.154 0.000 1.089 185 S CA -0.706 57.594 58.200 0.168 0.000 0.961 185 S CB 1.588 64.936 63.200 0.246 0.000 1.062 185 S HN 0.822 nan 8.310 nan 0.000 0.483 186 V N 1.796 121.414 119.914 -0.493 0.000 2.789 186 V HA 0.761 4.850 4.120 -0.052 0.000 0.311 186 V C -1.008 174.810 176.094 -0.461 0.000 1.073 186 V CA -0.143 61.723 62.300 -0.723 0.000 0.921 186 V CB 2.370 33.294 31.823 -1.499 0.000 1.009 186 V HN 1.151 nan 8.190 nan 0.000 0.426 187 T N 5.809 120.162 114.554 -0.336 0.000 2.792 187 T HA 0.729 5.048 4.350 -0.052 0.000 0.280 187 T C -0.617 173.968 174.700 -0.191 0.000 0.990 187 T CA -0.340 61.630 62.100 -0.216 0.000 0.960 187 T CB 1.353 70.145 68.868 -0.127 0.000 0.939 187 T HN 1.079 nan 8.240 nan 0.000 0.439 188 V N 1.130 120.956 119.914 -0.146 0.000 3.159 188 V HA 0.813 4.902 4.120 -0.052 0.000 0.308 188 V C -3.136 172.944 176.094 -0.023 0.000 1.190 188 V CA -3.316 58.932 62.300 -0.086 0.000 1.037 188 V CB 1.643 33.416 31.823 -0.082 0.000 1.060 188 V HN 0.480 nan 8.190 nan 0.000 0.437 189 P HA 0.191 nan 4.420 nan 0.000 0.269 189 P C 0.876 178.217 177.300 0.067 0.000 1.209 189 P CA 0.324 63.440 63.100 0.027 0.000 0.776 189 P CB 0.914 32.628 31.700 0.023 0.000 0.876 190 S N 1.438 117.178 115.700 0.067 0.000 2.419 190 S HA -0.123 4.316 4.470 -0.052 0.000 0.233 190 S C 1.725 176.373 174.600 0.081 0.000 1.016 190 S CA 1.764 60.021 58.200 0.095 0.000 0.974 190 S CB -0.789 62.452 63.200 0.068 0.000 0.786 190 S HN 0.592 nan 8.310 nan 0.000 0.492 191 S N -0.780 114.952 115.700 0.054 0.000 2.461 191 S HA 0.009 4.448 4.470 -0.052 0.000 0.228 191 S C 1.715 176.342 174.600 0.044 0.000 1.005 191 S CA 1.110 59.331 58.200 0.035 0.000 0.942 191 S CB -0.675 62.539 63.200 0.024 0.000 0.776 191 S HN 0.454 nan 8.310 nan 0.000 0.514 192 T N 0.135 114.735 114.554 0.077 0.000 3.014 192 T HA 0.165 4.484 4.350 -0.052 0.000 0.263 192 T C -0.325 174.481 174.700 0.176 0.000 1.078 192 T CA 0.483 62.642 62.100 0.100 0.000 1.135 192 T CB -0.087 68.833 68.868 0.087 0.000 0.895 192 T HN 0.686 nan 8.240 nan 0.000 0.480 193 W N 2.078 123.376 121.300 -0.005 0.000 3.129 193 W HA 0.433 5.062 4.660 -0.051 0.000 0.333 193 W C -2.512 174.009 176.519 0.003 0.000 1.141 193 W CA -2.102 55.244 57.345 0.002 0.000 1.224 193 W CB 1.616 31.074 29.460 -0.003 0.000 1.393 193 W HN -0.250 nan 8.180 nan 0.000 0.499 194 P HA -0.013 nan 4.420 nan 0.000 0.255 194 P C 1.095 178.111 177.300 -0.473 0.000 1.357 194 P CA 0.801 63.138 63.100 -1.272 0.000 0.839 194 P CB 0.077 30.927 31.700 -1.415 0.000 1.356 195 S N -0.902 114.658 115.700 -0.234 0.000 2.382 195 S HA -0.115 4.324 4.470 -0.052 0.000 0.228 195 S C 0.752 175.317 174.600 -0.060 0.000 1.027 195 S CA 0.685 58.816 58.200 -0.115 0.000 0.991 195 S CB -0.564 62.602 63.200 -0.058 0.000 0.823 195 S HN 0.277 nan 8.310 nan 0.000 0.469 196 E N 0.158 120.352 120.200 -0.010 0.000 2.299 196 E HA 0.496 4.815 4.350 -0.052 0.000 0.260 196 E C -1.025 175.648 176.600 0.122 0.000 0.944 196 E CA -0.820 55.611 56.400 0.051 0.000 0.815 196 E CB 1.425 31.171 29.700 0.077 0.000 1.252 196 E HN 0.004 nan 8.360 nan 0.000 0.418 197 T N 0.837 115.471 114.554 0.133 0.000 2.897 197 T HA 0.341 4.660 4.350 -0.052 0.000 0.294 197 T C -0.559 174.282 174.700 0.235 0.000 1.004 197 T CA -0.414 61.797 62.100 0.186 0.000 1.106 197 T CB 0.645 69.587 68.868 0.122 0.000 0.949 197 T HN 0.077 nan 8.240 nan 0.000 0.520 198 V N 3.317 123.408 119.914 0.295 0.000 2.525 198 V HA 0.516 4.605 4.120 -0.052 0.000 0.299 198 V C -0.188 176.071 176.094 0.274 0.000 1.034 198 V CA -0.717 61.739 62.300 0.261 0.000 0.863 198 V CB 2.209 34.131 31.823 0.165 0.000 0.999 198 V HN 1.011 nan 8.190 nan 0.000 0.423 199 T N 3.395 118.109 114.554 0.267 0.000 2.886 199 T HA 0.415 4.733 4.350 -0.052 0.000 0.292 199 T C -0.324 174.401 174.700 0.041 0.000 1.012 199 T CA -0.466 61.728 62.100 0.157 0.000 0.982 199 T CB 1.334 70.249 68.868 0.078 0.000 1.018 199 T HN 0.941 nan 8.240 nan 0.000 0.451 200 c N 2.739 121.170 118.600 -0.281 0.000 2.319 200 c HA 0.761 5.300 4.570 -0.052 0.000 0.335 200 c C -0.102 173.713 174.090 -0.458 0.000 1.274 200 c CA -1.150 54.660 56.329 -0.866 0.000 1.806 200 c CB -1.004 40.647 42.510 -1.432 0.000 2.329 200 c HN 0.877 nan 8.230 nan 0.000 0.524 201 N N 1.631 120.075 118.700 -0.427 0.000 2.424 201 N HA 0.625 5.334 4.740 -0.052 0.000 0.271 201 N C -1.131 174.224 175.510 -0.259 0.000 0.985 201 N CA -0.465 52.434 53.050 -0.252 0.000 0.921 201 N CB 1.895 40.279 38.487 -0.173 0.000 1.149 201 N HN 0.656 nan 8.380 nan 0.000 0.492 202 V N 1.223 121.015 119.914 -0.203 0.000 2.444 202 V HA 0.776 4.865 4.120 -0.052 0.000 0.294 202 V C -0.308 175.707 176.094 -0.132 0.000 1.022 202 V CA -0.840 61.349 62.300 -0.186 0.000 0.850 202 V CB 1.215 32.921 31.823 -0.196 0.000 0.992 202 V HN 0.781 nan 8.190 nan 0.000 0.426 203 A N 3.294 126.042 122.820 -0.119 0.000 2.337 203 A HA 0.769 5.058 4.320 -0.052 0.000 0.329 203 A C -0.543 177.011 177.584 -0.050 0.000 1.146 203 A CA -0.460 51.529 52.037 -0.080 0.000 0.800 203 A CB 0.846 19.797 19.000 -0.081 0.000 1.220 203 A HN 0.972 nan 8.150 nan 0.000 0.472 204 H N 4.069 123.056 119.070 -0.138 0.000 2.974 204 H HA 0.263 4.788 4.556 -0.052 0.000 0.285 204 H C -2.442 172.836 175.328 -0.084 0.000 1.227 204 H CA -1.523 54.441 56.048 -0.140 0.000 1.569 204 H CB 1.780 31.451 29.762 -0.151 0.000 1.648 204 H HN 0.380 nan 8.280 nan 0.000 0.521 205 P HA -0.139 nan 4.420 nan 0.000 0.216 205 P C 1.440 178.581 177.300 -0.265 0.000 1.153 205 P CA 1.844 64.808 63.100 -0.227 0.000 0.858 205 P CB 0.165 31.752 31.700 -0.188 0.000 0.789 206 A N -0.156 122.379 122.820 -0.475 0.000 2.024 206 A HA -0.158 4.131 4.320 -0.052 0.000 0.220 206 A C 2.048 179.565 177.584 -0.111 0.000 1.164 206 A CA 2.198 54.052 52.037 -0.306 0.000 0.643 206 A CB -1.221 17.570 19.000 -0.348 0.000 0.806 206 A HN 0.380 nan 8.150 nan 0.000 0.451 207 S N -2.824 112.853 115.700 -0.038 0.000 2.629 207 S HA 0.311 4.750 4.470 -0.052 0.000 0.236 207 S C 0.528 175.163 174.600 0.058 0.000 1.010 207 S CA 0.705 58.973 58.200 0.114 0.000 0.981 207 S CB -0.137 63.237 63.200 0.290 0.000 0.919 207 S HN 0.727 nan 8.310 nan 0.000 0.514 208 S N 0.867 116.567 115.700 0.000 0.000 3.587 208 S HA -0.140 4.299 4.470 -0.052 0.000 0.337 208 S C 0.190 174.794 174.600 0.006 0.000 1.119 208 S CA 1.052 59.247 58.200 -0.009 0.000 0.976 208 S CB -2.300 60.896 63.200 -0.006 0.000 0.922 208 S HN 0.760 nan 8.310 nan 0.000 0.503 209 T N 1.800 116.371 114.554 0.028 0.000 2.875 209 T HA 0.590 4.909 4.350 -0.052 0.000 0.284 209 T C -0.070 174.627 174.700 -0.005 0.000 0.995 209 T CA -0.380 61.733 62.100 0.022 0.000 1.060 209 T CB 1.453 70.352 68.868 0.052 0.000 0.967 209 T HN 0.311 nan 8.240 nan 0.000 0.476 210 K N 2.653 123.038 120.400 -0.025 0.000 2.619 210 K HA 0.571 4.859 4.320 -0.052 0.000 0.251 210 K C -1.865 174.703 176.600 -0.053 0.000 0.987 210 K CA -0.496 55.764 56.287 -0.045 0.000 0.844 210 K CB 1.369 33.842 32.500 -0.044 0.000 1.237 210 K HN 0.378 nan 8.250 nan 0.000 0.447 211 V N 2.503 122.373 119.914 -0.075 0.000 2.864 211 V HA 0.478 4.567 4.120 -0.052 0.000 0.314 211 V C -0.974 175.064 176.094 -0.095 0.000 1.073 211 V CA -0.837 61.416 62.300 -0.079 0.000 0.956 211 V CB 2.161 33.927 31.823 -0.095 0.000 1.023 211 V HN 0.749 nan 8.190 nan 0.000 0.435 212 D N 2.508 122.863 120.400 -0.076 0.000 2.502 212 D HA 0.521 5.130 4.640 -0.052 0.000 0.249 212 D C -0.769 175.496 176.300 -0.058 0.000 1.092 212 D CA -0.551 53.404 54.000 -0.075 0.000 0.839 212 D CB 2.348 43.121 40.800 -0.044 0.000 1.264 212 D HN 0.364 nan 8.370 nan 0.000 0.511 213 K N 1.773 122.131 120.400 -0.069 0.000 2.535 213 K HA 0.224 4.513 4.320 -0.052 0.000 0.253 213 K C -0.669 175.947 176.600 0.026 0.000 0.953 213 K CA -0.698 55.574 56.287 -0.024 0.000 0.863 213 K CB 1.175 33.650 32.500 -0.042 0.000 1.111 213 K HN 0.145 nan 8.250 nan 0.000 0.431 214 K N 4.773 125.212 120.400 0.066 0.000 2.326 214 K HA 0.217 4.506 4.320 -0.052 0.000 0.275 214 K C -0.338 176.361 176.600 0.165 0.000 1.018 214 K CA -0.455 55.905 56.287 0.122 0.000 0.962 214 K CB 0.505 33.073 32.500 0.113 0.000 0.953 214 K HN 0.505 nan 8.250 nan 0.000 0.475 215 I N 5.361 126.072 120.570 0.235 0.000 2.297 215 I HA 0.170 4.309 4.170 -0.052 0.000 0.291 215 I C -0.222 176.152 176.117 0.430 0.000 1.033 215 I CA -0.605 60.853 61.300 0.263 0.000 1.253 215 I CB 0.779 38.867 38.000 0.146 0.000 1.396 215 I HN 0.301 nan 8.210 nan 0.000 0.476 216 V N 8.486 128.601 119.914 0.335 0.000 2.581 216 V HA 0.392 4.481 4.120 -0.052 0.000 0.303 216 V C -2.063 174.230 176.094 0.332 0.000 1.041 216 V CA -1.822 60.658 62.300 0.299 0.000 0.907 216 V CB 1.818 33.740 31.823 0.164 0.000 0.994 216 V HN 0.578 nan 8.190 nan 0.000 0.442 217 P HA 0.478 nan 4.420 nan 0.000 0.261 217 P C -0.110 177.284 177.300 0.156 0.000 1.183 217 P CA 0.658 63.894 63.100 0.226 0.000 0.761 217 P CB 0.255 31.958 31.700 0.005 0.000 0.785 218 R N 0.000 120.600 120.500 0.166 0.000 2.786 218 R HA 0.000 4.309 4.340 -0.052 0.000 0.208 218 R CA 0.000 56.165 56.100 0.108 0.000 0.921 218 R CB 0.000 30.358 30.300 0.097 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535