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 2w60_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 PGSAAQTNSM 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 0.000 175.976 176.000 -0.041 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 I N 3.548 124.046 120.570 -0.120 0.000 2.587 2 I HA 0.222 4.387 4.170 -0.009 0.000 0.284 2 I C -0.210 175.837 176.117 -0.116 0.000 1.134 2 I CA 0.816 61.994 61.300 -0.203 0.000 1.410 2 I CB 0.224 37.784 38.000 -0.735 0.000 1.392 2 I HN 0.384 nan 8.210 nan 0.000 0.545 3 Q N 5.454 125.254 119.800 0.000 0.000 2.345 3 Q HA 0.562 4.896 4.340 -0.009 0.000 0.275 3 Q C -1.627 174.422 176.000 0.083 0.000 1.063 3 Q CA -0.983 54.842 55.803 0.037 0.000 0.819 3 Q CB 3.062 31.820 28.738 0.032 0.000 1.356 3 Q HN 0.284 nan 8.270 nan 0.000 0.418 4 L N 1.874 123.151 121.223 0.090 0.000 2.319 4 L HA 0.511 4.846 4.340 -0.009 0.000 0.281 4 L C -0.814 176.103 176.870 0.079 0.000 1.005 4 L CA -0.561 54.331 54.840 0.086 0.000 0.828 4 L CB 1.833 43.934 42.059 0.071 0.000 1.227 4 L HN 0.366 nan 8.230 nan 0.000 0.415 5 V N 3.547 123.495 119.914 0.057 0.000 2.409 5 V HA 0.492 4.606 4.120 -0.009 0.000 0.291 5 V C -0.045 176.086 176.094 0.062 0.000 1.020 5 V CA -0.707 61.629 62.300 0.061 0.000 0.848 5 V CB 1.635 33.483 31.823 0.042 0.000 0.990 5 V HN 0.720 nan 8.190 nan 0.000 0.430 6 Q N 1.905 121.758 119.800 0.088 0.000 2.226 6 Q HA 0.539 4.873 4.340 -0.009 0.000 0.256 6 Q C 0.229 176.288 176.000 0.098 0.000 0.962 6 Q CA -0.556 55.312 55.803 0.108 0.000 0.887 6 Q CB 2.056 30.881 28.738 0.146 0.000 1.282 6 Q HN 0.893 nan 8.270 nan 0.000 0.449 7 S N -0.001 115.765 115.700 0.111 0.000 2.596 7 S HA 0.396 4.861 4.470 -0.009 0.000 0.260 7 S C 0.528 175.182 174.600 0.090 0.000 1.336 7 S CA -0.537 57.721 58.200 0.097 0.000 0.993 7 S CB 0.589 63.857 63.200 0.114 0.000 0.923 7 S HN 0.704 nan 8.310 nan 0.000 0.567 8 G N 0.450 109.294 108.800 0.074 0.000 2.621 8 G HA2 0.501 4.455 3.960 -0.009 0.000 0.271 8 G HA3 0.501 4.455 3.960 -0.009 0.000 0.271 8 G C -2.487 172.454 174.900 0.067 0.000 1.236 8 G CA -1.575 43.563 45.100 0.063 0.000 0.958 8 G HN 0.677 nan 8.290 nan 0.000 0.512 9 P HA 0.167 nan 4.420 nan 0.000 0.269 9 P C -0.764 176.574 177.300 0.064 0.000 1.209 9 P CA 0.250 63.388 63.100 0.062 0.000 0.776 9 P CB 1.115 32.843 31.700 0.046 0.000 0.876 10 E N 1.329 121.574 120.200 0.076 0.000 2.248 10 E HA 0.411 4.756 4.350 -0.009 0.000 0.267 10 E C -0.950 175.702 176.600 0.087 0.000 0.877 10 E CA -0.938 55.506 56.400 0.072 0.000 0.759 10 E CB 2.380 32.120 29.700 0.066 0.000 1.182 10 E HN 0.282 nan 8.360 nan 0.000 0.418 11 L N 2.857 124.133 121.223 0.088 0.000 2.325 11 L HA 0.454 4.789 4.340 -0.009 0.000 0.281 11 L C -1.088 175.841 176.870 0.100 0.000 1.004 11 L CA -0.233 54.679 54.840 0.120 0.000 0.823 11 L CB 0.727 42.873 42.059 0.145 0.000 1.236 11 L HN 0.241 nan 8.230 nan 0.000 0.415 12 K N 4.006 124.464 120.400 0.096 0.000 2.443 12 K HA 0.514 4.829 4.320 -0.009 0.000 0.251 12 K C -1.023 175.608 176.600 0.052 0.000 0.972 12 K CA -0.886 55.437 56.287 0.059 0.000 0.833 12 K CB 2.302 34.822 32.500 0.034 0.000 1.317 12 K HN 0.532 nan 8.250 nan 0.000 0.441 13 K N 1.550 121.964 120.400 0.024 0.000 2.118 13 K HA 0.349 4.663 4.320 -0.009 0.000 0.264 13 K C -2.399 174.198 176.600 -0.005 0.000 1.000 13 K CA -1.815 54.474 56.287 0.005 0.000 0.929 13 K CB 0.315 32.810 32.500 -0.007 0.000 1.021 13 K HN 0.170 nan 8.250 nan 0.000 0.463 14 P HA -0.091 nan 4.420 nan 0.000 0.264 14 P C 0.561 177.844 177.300 -0.028 0.000 1.183 14 P CA 1.031 64.120 63.100 -0.018 0.000 0.763 14 P CB 0.458 32.145 31.700 -0.022 0.000 0.807 15 G N 1.442 110.220 108.800 -0.037 0.000 2.199 15 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.254 15 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.254 15 G C 0.232 175.100 174.900 -0.054 0.000 0.982 15 G CA -0.141 44.930 45.100 -0.048 0.000 0.632 15 G HN 0.539 nan 8.290 nan 0.000 0.529 16 E N 0.165 120.337 120.200 -0.047 0.000 2.385 16 E HA 0.576 4.920 4.350 -0.009 0.000 0.254 16 E C -0.006 176.551 176.600 -0.070 0.000 1.228 16 E CA 0.074 56.445 56.400 -0.049 0.000 0.956 16 E CB 0.587 30.270 29.700 -0.030 0.000 1.116 16 E HN 0.153 nan 8.360 nan 0.000 0.507 17 T N 0.426 114.938 114.554 -0.071 0.000 2.885 17 T HA 0.465 4.810 4.350 -0.009 0.000 0.285 17 T C -1.120 173.534 174.700 -0.077 0.000 1.019 17 T CA -0.613 61.431 62.100 -0.095 0.000 1.010 17 T CB 1.631 70.439 68.868 -0.099 0.000 1.022 17 T HN 0.153 nan 8.240 nan 0.000 0.466 18 V N 2.154 122.010 119.914 -0.096 0.000 2.789 18 V HA 0.751 4.865 4.120 -0.009 0.000 0.311 18 V C -1.330 174.713 176.094 -0.086 0.000 1.073 18 V CA -0.802 61.455 62.300 -0.071 0.000 0.921 18 V CB 2.024 33.814 31.823 -0.055 0.000 1.009 18 V HN 0.819 nan 8.190 nan 0.000 0.426 19 K N 6.568 126.941 120.400 -0.044 0.000 2.507 19 K HA 0.656 4.970 4.320 -0.009 0.000 0.252 19 K C -1.087 175.552 176.600 0.065 0.000 0.943 19 K CA -0.656 55.620 56.287 -0.018 0.000 0.808 19 K CB 1.624 34.099 32.500 -0.041 0.000 1.142 19 K HN 0.784 nan 8.250 nan 0.000 0.426 20 I N 0.303 120.927 120.570 0.089 0.000 2.693 20 I HA 0.604 4.768 4.170 -0.009 0.000 0.303 20 I C -0.461 175.825 176.117 0.282 0.000 1.025 20 I CA -0.694 60.700 61.300 0.157 0.000 1.086 20 I CB 2.157 40.220 38.000 0.105 0.000 1.268 20 I HN 0.588 nan 8.210 nan 0.000 0.440 21 S N 3.778 119.630 115.700 0.253 0.000 2.607 21 S HA 0.678 5.142 4.470 -0.009 0.000 0.303 21 S C -0.792 173.876 174.600 0.114 0.000 1.086 21 S CA -0.697 57.567 58.200 0.107 0.000 0.995 21 S CB 1.703 64.925 63.200 0.038 0.000 1.084 21 S HN 0.967 nan 8.310 nan 0.000 0.507 22 c N 2.825 121.422 118.600 -0.005 0.000 2.654 22 c HA 0.618 5.182 4.570 -0.009 0.000 0.315 22 c C -0.537 173.514 174.090 -0.065 0.000 1.054 22 c CA -0.542 55.794 56.329 0.011 0.000 1.419 22 c CB -0.567 41.925 42.510 -0.030 0.000 1.889 22 c HN 1.066 nan 8.230 nan 0.000 0.447 23 K N 4.425 124.794 120.400 -0.053 0.000 2.234 23 K HA 0.725 5.040 4.320 -0.009 0.000 0.277 23 K C 0.057 176.644 176.600 -0.021 0.000 1.038 23 K CA -0.060 56.177 56.287 -0.083 0.000 0.888 23 K CB 1.183 33.633 32.500 -0.082 0.000 1.091 23 K HN 0.831 nan 8.250 nan 0.000 0.467 24 A N 2.713 125.526 122.820 -0.012 0.000 2.295 24 A HA 0.645 4.960 4.320 -0.009 0.000 0.318 24 A C -0.755 176.775 177.584 -0.089 0.000 1.134 24 A CA -0.466 51.599 52.037 0.046 0.000 0.827 24 A CB 0.933 20.066 19.000 0.220 0.000 1.136 24 A HN 0.849 nan 8.150 nan 0.000 0.493 25 S N -0.896 114.760 115.700 -0.073 0.000 2.596 25 S HA 0.715 5.179 4.470 -0.009 0.000 0.270 25 S C 0.320 174.890 174.600 -0.050 0.000 1.155 25 S CA 0.168 58.297 58.200 -0.118 0.000 0.827 25 S CB 1.040 64.205 63.200 -0.058 0.000 1.130 25 S HN 2.626 nan 8.310 nan 0.000 0.467 26 G N -0.113 108.658 108.800 -0.050 0.000 2.175 26 G HA2 -0.074 3.881 3.960 -0.009 0.000 0.244 26 G HA3 -0.074 3.881 3.960 -0.009 0.000 0.244 26 G C -0.270 174.709 174.900 0.131 0.000 0.982 26 G CA 0.938 46.059 45.100 0.034 0.000 0.641 26 G HN 2.165 nan 8.290 nan 0.000 0.527 27 Y N -2.679 117.622 120.300 0.001 0.000 2.788 27 Y HA 0.683 5.228 4.550 -0.009 0.000 0.335 27 Y C -0.151 175.816 175.900 0.111 0.000 1.287 27 Y CA -0.780 57.348 58.100 0.045 0.000 1.068 27 Y CB 0.236 38.707 38.460 0.018 0.000 1.340 27 Y HN 0.152 nan 8.280 nan 0.000 0.449 28 T N 3.298 118.026 114.554 0.288 0.000 2.738 28 T HA 0.108 4.452 4.350 -0.009 0.000 0.294 28 T C 0.463 175.320 174.700 0.262 0.000 0.914 28 T CA -0.074 62.134 62.100 0.181 0.000 1.052 28 T CB -0.188 68.784 68.868 0.173 0.000 0.897 28 T HN 0.638 nan 8.240 nan 0.000 0.522 29 F N 3.742 123.620 119.950 -0.120 0.000 2.126 29 F HA -0.193 4.328 4.527 -0.010 0.000 0.299 29 F C 2.466 178.362 175.800 0.161 0.000 1.096 29 F CA 1.741 59.711 58.000 -0.050 0.000 1.255 29 F CB -0.142 38.780 39.000 -0.130 0.000 0.997 29 F HN 0.586 nan 8.300 nan 0.000 0.479 30 T N -3.475 111.151 114.554 0.120 0.000 3.148 30 T HA 0.013 4.357 4.350 -0.009 0.000 0.253 30 T C 1.120 175.771 174.700 -0.082 0.000 1.134 30 T CA 0.606 62.708 62.100 0.004 0.000 1.051 30 T CB -0.336 68.594 68.868 0.102 0.000 0.959 30 T HN 0.182 nan 8.240 nan 0.000 0.525 31 D N 0.191 120.521 120.400 -0.117 0.000 2.333 31 D HA 0.160 4.794 4.640 -0.009 0.000 0.208 31 D C -0.536 175.310 176.300 -0.757 0.000 0.984 31 D CA 0.567 54.304 54.000 -0.439 0.000 0.873 31 D CB 0.220 40.676 40.800 -0.573 0.000 0.935 31 D HN 0.512 nan 8.370 nan 0.000 0.521 32 Y N -0.257 120.021 120.300 -0.036 0.000 2.477 32 Y HA 0.364 4.909 4.550 -0.009 0.000 0.347 32 Y C 0.447 176.284 175.900 -0.105 0.000 0.981 32 Y CA -1.026 57.028 58.100 -0.078 0.000 1.033 32 Y CB 1.582 39.954 38.460 -0.147 0.000 1.245 32 Y HN -0.397 nan 8.280 nan 0.000 0.455 33 S N 3.039 118.797 115.700 0.098 0.000 2.584 33 S HA 0.387 4.852 4.470 -0.009 0.000 0.270 33 S C -0.373 174.247 174.600 0.034 0.000 1.346 33 S CA -0.351 57.889 58.200 0.068 0.000 1.018 33 S CB 0.294 63.567 63.200 0.122 0.000 0.899 33 S HN 0.320 nan 8.310 nan 0.000 0.542 34 I N 2.541 123.076 120.570 -0.059 0.000 2.378 34 I HA 0.305 4.469 4.170 -0.009 0.000 0.291 34 I C 0.303 176.259 176.117 -0.269 0.000 0.992 34 I CA -0.252 60.952 61.300 -0.160 0.000 1.154 34 I CB 1.037 38.907 38.000 -0.216 0.000 1.315 34 I HN 0.601 nan 8.210 nan 0.000 0.448 35 H N 4.302 123.180 119.070 -0.320 0.000 2.533 35 H HA 0.351 4.902 4.556 -0.008 0.000 0.343 35 H C -1.326 173.681 175.328 -0.534 0.000 1.160 35 H CA -0.359 55.567 56.048 -0.203 0.000 1.218 35 H CB 2.111 31.891 29.762 0.030 0.000 1.566 35 H HN 0.478 nan 8.280 nan 0.000 0.522 36 W N 1.041 122.240 121.300 -0.168 0.000 2.736 36 W HA 0.482 5.136 4.660 -0.011 0.000 0.335 36 W C -0.939 175.578 176.519 -0.004 0.000 1.059 36 W CA -0.514 56.749 57.345 -0.137 0.000 1.226 36 W CB 1.661 30.936 29.460 -0.308 0.000 1.416 36 W HN 0.143 nan 8.180 nan 0.000 0.505 37 V N 2.765 122.912 119.914 0.388 0.000 2.760 37 V HA 0.423 4.537 4.120 -0.009 0.000 0.309 37 V C -0.519 175.818 176.094 0.406 0.000 1.077 37 V CA -1.539 60.997 62.300 0.393 0.000 0.910 37 V CB 1.798 33.912 31.823 0.485 0.000 1.008 37 V HN 0.445 nan 8.190 nan 0.000 0.424 38 K N 3.398 123.942 120.400 0.240 0.000 2.182 38 K HA 0.652 4.967 4.320 -0.009 0.000 0.262 38 K C -0.831 175.854 176.600 0.141 0.000 0.957 38 K CA -0.577 55.743 56.287 0.054 0.000 0.842 38 K CB 1.697 34.213 32.500 0.026 0.000 1.099 38 K HN 0.775 nan 8.250 nan 0.000 0.438 39 Q N 3.267 123.096 119.800 0.049 0.000 2.337 39 Q HA 0.384 4.718 4.340 -0.009 0.000 0.264 39 Q C -1.367 174.649 176.000 0.027 0.000 1.007 39 Q CA -0.621 55.256 55.803 0.125 0.000 0.727 39 Q CB 1.698 30.610 28.738 0.291 0.000 1.256 39 Q HN 0.799 nan 8.270 nan 0.000 0.467 40 A N 4.717 127.567 122.820 0.050 0.000 2.466 40 A HA 0.411 4.725 4.320 -0.009 0.000 0.238 40 A C -2.266 175.358 177.584 0.067 0.000 1.074 40 A CA -0.942 51.126 52.037 0.053 0.000 0.774 40 A CB -0.229 18.819 19.000 0.080 0.000 1.015 40 A HN 0.597 nan 8.150 nan 0.000 0.498 41 P HA 0.221 nan 4.420 nan 0.000 0.262 41 P C 0.940 178.287 177.300 0.077 0.000 1.199 41 P CA 1.897 65.043 63.100 0.078 0.000 0.763 41 P CB 0.423 32.178 31.700 0.093 0.000 0.790 42 G N 1.660 110.504 108.800 0.074 0.000 2.168 42 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.263 42 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.263 42 G C 0.339 175.277 174.900 0.063 0.000 0.977 42 G CA 0.170 45.309 45.100 0.066 0.000 0.659 42 G HN 0.470 nan 8.290 nan 0.000 0.533 43 K N -0.043 120.399 120.400 0.071 0.000 2.380 43 K HA 0.738 5.053 4.320 -0.009 0.000 0.243 43 K C 1.150 177.795 176.600 0.075 0.000 1.071 43 K CA -0.043 56.287 56.287 0.071 0.000 0.942 43 K CB 0.283 32.830 32.500 0.078 0.000 1.324 43 K HN 0.297 nan 8.250 nan 0.000 0.517 44 G N -0.013 108.834 108.800 0.078 0.000 2.510 44 G HA2 0.503 4.457 3.960 -0.009 0.000 0.280 44 G HA3 0.503 4.457 3.960 -0.009 0.000 0.280 44 G C -0.560 174.411 174.900 0.117 0.000 1.386 44 G CA -0.664 44.483 45.100 0.079 0.000 1.047 44 G HN 0.255 nan 8.290 nan 0.000 0.527 45 L N -0.238 121.060 121.223 0.124 0.000 2.322 45 L HA 0.562 4.896 4.340 -0.009 0.000 0.279 45 L C 0.062 177.065 176.870 0.221 0.000 1.036 45 L CA -0.589 54.362 54.840 0.185 0.000 0.807 45 L CB 1.855 44.013 42.059 0.165 0.000 1.226 45 L HN 0.407 nan 8.230 nan 0.000 0.433 46 K N 2.134 122.702 120.400 0.280 0.000 2.541 46 K HA 0.231 4.545 4.320 -0.009 0.000 0.250 46 K C -1.566 175.266 176.600 0.387 0.000 0.950 46 K CA -0.641 55.843 56.287 0.328 0.000 0.805 46 K CB 1.621 34.322 32.500 0.336 0.000 1.166 46 K HN 0.462 nan 8.250 nan 0.000 0.430 47 W N 6.476 127.903 121.300 0.212 0.000 2.266 47 W HA 0.145 4.798 4.660 -0.011 0.000 0.317 47 W C 0.340 176.977 176.519 0.196 0.000 1.310 47 W CA -0.076 57.387 57.345 0.197 0.000 1.207 47 W CB 0.603 30.179 29.460 0.193 0.000 1.199 47 W HN 0.722 nan 8.180 nan 0.000 0.544 48 M N 4.759 124.143 119.600 -0.359 0.000 2.486 48 M HA 0.294 4.768 4.480 -0.009 0.000 0.264 48 M C 1.136 177.158 176.300 -0.464 0.000 1.125 48 M CA 1.156 56.127 55.300 -0.549 0.000 1.144 48 M CB -0.080 32.148 32.600 -0.621 0.000 1.353 48 M HN 0.636 nan 8.290 nan 0.000 0.466 49 G N 0.333 108.481 108.800 -1.087 0.000 2.302 49 G HA2 0.103 4.057 3.960 -0.009 0.000 0.276 49 G HA3 0.103 4.057 3.960 -0.009 0.000 0.276 49 G C -2.459 172.305 174.900 -0.227 0.000 1.316 49 G CA -0.614 44.014 45.100 -0.787 0.000 0.988 49 G HN 0.505 nan 8.290 nan 0.000 0.479 50 W N -1.141 119.994 121.300 -0.274 0.000 3.075 50 W HA 0.837 5.491 4.660 -0.010 0.000 0.334 50 W C -1.538 174.872 176.519 -0.182 0.000 1.243 50 W CA -1.520 55.576 57.345 -0.416 0.000 1.170 50 W CB 1.187 30.236 29.460 -0.686 0.000 1.452 50 W HN 0.770 nan 8.180 nan 0.000 0.572 51 I N 3.304 123.784 120.570 -0.151 0.000 2.465 51 I HA 0.304 4.469 4.170 -0.009 0.000 0.291 51 I C -0.590 175.550 176.117 0.038 0.000 1.014 51 I CA -0.946 60.289 61.300 -0.108 0.000 1.093 51 I CB 1.321 39.364 38.000 0.072 0.000 1.267 51 I HN 0.604 nan 8.210 nan 0.000 0.431 52 N N 4.688 123.402 118.700 0.023 0.000 2.420 52 N HA 0.040 4.774 4.740 -0.009 0.000 0.262 52 N C 0.757 176.297 175.510 0.049 0.000 1.144 52 N CA 0.219 53.337 53.050 0.115 0.000 0.952 52 N CB 1.258 39.818 38.487 0.121 0.000 1.081 52 N HN 0.747 nan 8.380 nan 0.000 0.480 53 T N 0.369 114.921 114.554 -0.002 0.000 3.148 53 T HA 0.088 4.432 4.350 -0.009 0.000 0.253 53 T C 0.976 175.684 174.700 0.014 0.000 1.134 53 T CA 0.585 62.653 62.100 -0.053 0.000 1.051 53 T CB 0.124 68.776 68.868 -0.361 0.000 0.959 53 T HN 0.549 nan 8.240 nan 0.000 0.525 54 E N 1.555 121.767 120.200 0.019 0.000 2.099 54 E HA -0.019 4.325 4.350 -0.009 0.000 0.191 54 E C 2.392 179.020 176.600 0.047 0.000 0.962 54 E CA 1.393 57.812 56.400 0.031 0.000 0.826 54 E CB -0.035 29.672 29.700 0.011 0.000 0.788 54 E HN 0.705 nan 8.360 nan 0.000 0.461 55 T N -2.802 111.780 114.554 0.047 0.000 3.037 55 T HA 0.234 4.579 4.350 -0.009 0.000 0.252 55 T C 1.667 176.395 174.700 0.047 0.000 1.073 55 T CA 0.660 62.786 62.100 0.044 0.000 1.091 55 T CB 0.594 69.486 68.868 0.039 0.000 0.935 55 T HN 0.303 nan 8.240 nan 0.000 0.488 56 G N 1.358 110.192 108.800 0.056 0.000 2.179 56 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.260 56 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.260 56 G C -0.145 174.774 174.900 0.032 0.000 0.977 56 G CA 0.270 45.411 45.100 0.068 0.000 0.641 56 G HN 0.840 nan 8.290 nan 0.000 0.533 57 E N 1.988 122.183 120.200 -0.007 0.000 2.299 57 E HA 0.386 4.730 4.350 -0.009 0.000 0.272 57 E C -2.043 174.445 176.600 -0.187 0.000 1.043 57 E CA -1.621 54.737 56.400 -0.069 0.000 0.895 57 E CB 1.040 30.701 29.700 -0.066 0.000 1.011 57 E HN 0.283 nan 8.360 nan 0.000 0.432 58 P HA 0.237 nan 4.420 nan 0.000 0.290 58 P C -1.215 175.657 177.300 -0.712 0.000 1.275 58 P CA -0.609 62.247 63.100 -0.407 0.000 0.841 58 P CB 1.758 33.294 31.700 -0.273 0.000 1.042 59 T N 2.529 116.449 114.554 -1.056 0.000 2.879 59 T HA 0.476 4.821 4.350 -0.009 0.000 0.290 59 T C -0.919 173.268 174.700 -0.856 0.000 0.993 59 T CA -0.120 61.392 62.100 -0.980 0.000 0.975 59 T CB 0.370 68.473 68.868 -1.276 0.000 0.981 59 T HN 0.165 nan 8.240 nan 0.000 0.439 60 Y N 1.414 121.575 120.300 -0.232 0.000 2.409 60 Y HA 0.497 5.041 4.550 -0.010 0.000 0.339 60 Y C 1.419 177.289 175.900 -0.050 0.000 1.033 60 Y CA -1.205 56.797 58.100 -0.164 0.000 1.094 60 Y CB 0.967 39.309 38.460 -0.196 0.000 1.210 60 Y HN 0.689 nan 8.280 nan 0.000 0.456 61 T N -2.209 112.418 114.554 0.122 0.000 2.855 61 T HA -0.021 4.323 4.350 -0.009 0.000 0.314 61 T C 0.678 175.479 174.700 0.169 0.000 1.077 61 T CA -0.406 61.811 62.100 0.195 0.000 1.095 61 T CB 0.625 69.653 68.868 0.266 0.000 0.987 61 T HN 0.618 nan 8.240 nan 0.000 0.546 62 D N 0.893 121.367 120.400 0.123 0.000 2.218 62 D HA -0.063 4.572 4.640 -0.009 0.000 0.204 62 D C 1.585 177.862 176.300 -0.037 0.000 0.976 62 D CA 1.251 55.283 54.000 0.053 0.000 0.853 62 D CB -0.412 40.417 40.800 0.050 0.000 0.939 62 D HN 0.742 nan 8.370 nan 0.000 0.481 63 D N -0.969 119.374 120.400 -0.095 0.000 2.218 63 D HA -0.118 4.517 4.640 -0.009 0.000 0.204 63 D C 0.597 176.435 176.300 -0.770 0.000 0.976 63 D CA 0.678 54.432 54.000 -0.411 0.000 0.853 63 D CB -0.039 40.459 40.800 -0.504 0.000 0.939 63 D HN 0.250 nan 8.370 nan 0.000 0.481 64 F N 0.572 120.422 119.950 -0.166 0.000 2.791 64 F HA 0.178 4.697 4.527 -0.012 0.000 0.308 64 F C 0.899 176.572 175.800 -0.212 0.000 1.138 64 F CA -0.647 57.113 58.000 -0.399 0.000 1.294 64 F CB 0.063 38.696 39.000 -0.613 0.000 0.975 64 F HN -0.246 nan 8.300 nan 0.000 0.512 65 K N 0.079 120.462 120.400 -0.030 0.000 2.138 65 K HA 0.618 4.932 4.320 -0.009 0.000 0.251 65 K C 0.955 177.527 176.600 -0.046 0.000 1.015 65 K CA 0.741 56.975 56.287 -0.089 0.000 0.917 65 K CB 0.888 33.363 32.500 -0.042 0.000 1.021 65 K HN 0.376 nan 8.250 nan 0.000 0.485 66 G N 2.277 110.996 108.800 -0.135 0.000 5.259 66 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.288 66 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.288 66 G C 0.843 175.640 174.900 -0.172 0.000 1.534 66 G CA 0.202 45.235 45.100 -0.111 0.000 1.031 66 G HN 0.621 nan 8.290 nan 0.000 0.724 67 R N 0.214 120.615 120.500 -0.165 0.000 2.317 67 R HA 0.408 4.742 4.340 -0.009 0.000 0.208 67 R C -0.275 175.608 176.300 -0.696 0.000 0.914 67 R CA 0.053 55.895 56.100 -0.431 0.000 1.060 67 R CB 0.085 30.055 30.300 -0.550 0.000 1.015 67 R HN 0.262 nan 8.270 nan 0.000 0.498 68 F N 0.399 120.131 119.950 -0.363 0.000 2.469 68 F HA 0.560 5.082 4.527 -0.008 0.000 0.332 68 F C 0.065 175.499 175.800 -0.609 0.000 1.103 68 F CA -1.253 56.495 58.000 -0.420 0.000 0.979 68 F CB 1.799 40.585 39.000 -0.357 0.000 1.137 68 F HN -0.191 nan 8.300 nan 0.000 0.463 69 A N 3.488 126.170 122.820 -0.231 0.000 2.385 69 A HA 0.762 5.076 4.320 -0.009 0.000 0.290 69 A C -1.573 176.039 177.584 0.046 0.000 1.094 69 A CA -0.505 51.455 52.037 -0.128 0.000 0.729 69 A CB 0.321 19.261 19.000 -0.100 0.000 1.194 69 A HN 0.452 nan 8.150 nan 0.000 0.442 70 F N 1.938 122.001 119.950 0.188 0.000 2.394 70 F HA 0.674 5.195 4.527 -0.010 0.000 0.340 70 F C 1.106 176.979 175.800 0.121 0.000 1.105 70 F CA -0.610 57.428 58.000 0.063 0.000 1.124 70 F CB 1.602 40.616 39.000 0.025 0.000 1.145 70 F HN 0.648 nan 8.300 nan 0.000 0.505 71 S N 2.934 118.872 115.700 0.397 0.000 2.685 71 S HA 0.927 5.391 4.470 -0.009 0.000 0.282 71 S C -1.318 173.552 174.600 0.449 0.000 1.159 71 S CA -0.986 57.420 58.200 0.343 0.000 0.833 71 S CB 1.974 65.316 63.200 0.237 0.000 1.151 71 S HN 0.474 nan 8.310 nan 0.000 0.485 72 L N 0.445 121.902 121.223 0.391 0.000 2.371 72 L HA 0.732 5.067 4.340 -0.009 0.000 0.262 72 L C -1.076 176.015 176.870 0.369 0.000 1.006 72 L CA -0.697 54.385 54.840 0.403 0.000 0.818 72 L CB 2.072 44.348 42.059 0.361 0.000 1.354 72 L HN 0.818 nan 8.230 nan 0.000 0.415 73 E N 0.082 120.470 120.200 0.312 0.000 2.489 73 E HA 0.283 4.628 4.350 -0.009 0.000 0.232 73 E C -0.040 176.536 176.600 -0.040 0.000 0.990 73 E CA -0.182 56.320 56.400 0.170 0.000 0.768 73 E CB 1.248 31.104 29.700 0.260 0.000 1.270 73 E HN 0.495 nan 8.360 nan 0.000 0.423 74 S N 1.287 116.998 115.700 0.019 0.000 2.399 74 S HA -0.171 4.294 4.470 -0.009 0.000 0.231 74 S C 1.721 176.244 174.600 -0.129 0.000 1.022 74 S CA 1.267 59.444 58.200 -0.037 0.000 0.983 74 S CB -0.152 63.168 63.200 0.200 0.000 0.803 74 S HN 0.654 nan 8.310 nan 0.000 0.480 75 S N 1.385 117.047 115.700 -0.063 0.000 2.474 75 S HA 0.136 4.601 4.470 -0.009 0.000 0.235 75 S C 1.387 175.921 174.600 -0.110 0.000 0.997 75 S CA 0.678 58.842 58.200 -0.060 0.000 0.949 75 S CB -0.193 62.994 63.200 -0.022 0.000 0.766 75 S HN 0.481 nan 8.310 nan 0.000 0.517 76 A N 0.086 122.805 122.820 -0.168 0.000 2.470 76 A HA 0.670 4.984 4.320 -0.009 0.000 0.251 76 A C 0.935 178.304 177.584 -0.358 0.000 1.245 76 A CA 0.186 52.112 52.037 -0.186 0.000 0.932 76 A CB -0.199 18.745 19.000 -0.095 0.000 1.037 76 A HN 0.623 nan 8.150 nan 0.000 0.522 77 S N 0.208 115.529 115.700 -0.631 0.000 3.581 77 S HA -0.133 4.332 4.470 -0.009 0.000 0.354 77 S C 0.191 174.081 174.600 -1.183 0.000 1.059 77 S CA 1.186 58.660 58.200 -1.210 0.000 1.060 77 S CB -1.860 61.008 63.200 -0.552 0.000 0.908 77 S HN 0.745 nan 8.310 nan 0.000 0.475 78 T N 1.350 115.330 114.554 -0.957 0.000 2.841 78 T HA 0.727 5.071 4.350 -0.009 0.000 0.283 78 T C 0.007 174.488 174.700 -0.364 0.000 1.000 78 T CA 0.086 61.862 62.100 -0.540 0.000 0.977 78 T CB 1.888 70.458 68.868 -0.496 0.000 0.979 78 T HN 0.525 nan 8.240 nan 0.000 0.446 79 A N 2.734 125.455 122.820 -0.165 0.000 2.325 79 A HA 0.918 5.233 4.320 -0.009 0.000 0.333 79 A C -1.235 176.289 177.584 -0.100 0.000 1.155 79 A CA -0.609 51.486 52.037 0.096 0.000 0.814 79 A CB 0.562 19.762 19.000 0.332 0.000 1.206 79 A HN 0.704 nan 8.150 nan 0.000 0.482 80 F N 0.398 120.583 119.950 0.392 0.000 2.563 80 F HA 0.625 5.146 4.527 -0.009 0.000 0.316 80 F C -0.373 175.430 175.800 0.004 0.000 1.076 80 F CA -0.818 57.318 58.000 0.227 0.000 0.921 80 F CB 2.234 41.299 39.000 0.108 0.000 1.209 80 F HN 0.438 nan 8.300 nan 0.000 0.462 81 L N 2.751 123.884 121.223 -0.149 0.000 2.349 81 L HA 0.528 4.863 4.340 -0.009 0.000 0.278 81 L C -0.905 175.852 176.870 -0.189 0.000 0.996 81 L CA -0.306 54.271 54.840 -0.439 0.000 0.825 81 L CB 1.616 42.954 42.059 -1.202 0.000 1.243 81 L HN 0.732 nan 8.230 nan 0.000 0.412 82 Q N 4.785 124.510 119.800 -0.125 0.000 2.312 82 Q HA 0.687 5.021 4.340 -0.009 0.000 0.263 82 Q C -1.597 174.265 176.000 -0.230 0.000 0.995 82 Q CA -0.592 55.122 55.803 -0.149 0.000 0.853 82 Q CB 1.634 30.299 28.738 -0.121 0.000 1.300 82 Q HN 0.791 nan 8.270 nan 0.000 0.448 83 I N 3.605 124.009 120.570 -0.278 0.000 2.436 83 I HA 0.398 4.562 4.170 -0.009 0.000 0.289 83 I C -0.498 175.414 176.117 -0.341 0.000 1.010 83 I CA -0.991 60.050 61.300 -0.431 0.000 1.098 83 I CB 1.666 39.407 38.000 -0.431 0.000 1.266 83 I HN 0.590 nan 8.210 nan 0.000 0.434 84 N N 4.182 122.648 118.700 -0.391 0.000 2.472 84 N HA 0.184 4.919 4.740 -0.009 0.000 0.289 84 N C 0.107 175.467 175.510 -0.250 0.000 1.156 84 N CA -0.549 52.339 53.050 -0.269 0.000 0.940 84 N CB 1.057 39.399 38.487 -0.241 0.000 1.200 84 N HN 0.593 nan 8.380 nan 0.000 0.511 85 N N 0.540 119.140 118.700 -0.167 0.000 2.688 85 N HA -0.200 4.535 4.740 -0.009 0.000 0.258 85 N C -0.986 174.452 175.510 -0.121 0.000 1.016 85 N CA 0.232 53.206 53.050 -0.128 0.000 0.747 85 N CB -1.320 37.094 38.487 -0.121 0.000 0.895 85 N HN 0.510 nan 8.380 nan 0.000 0.543 86 L N 0.069 121.229 121.223 -0.105 0.000 2.543 86 L HA -0.028 4.307 4.340 -0.009 0.000 0.285 86 L C 1.185 178.037 176.870 -0.030 0.000 1.236 86 L CA 0.859 55.657 54.840 -0.070 0.000 0.871 86 L CB 0.247 42.281 42.059 -0.041 0.000 1.121 86 L HN 0.248 nan 8.230 nan 0.000 0.501 87 K N 1.867 122.270 120.400 0.004 0.000 2.340 87 K HA 0.291 4.606 4.320 -0.009 0.000 0.244 87 K C 0.430 177.062 176.600 0.054 0.000 0.973 87 K CA -1.020 55.281 56.287 0.023 0.000 0.828 87 K CB 1.457 33.975 32.500 0.030 0.000 1.226 87 K HN 0.323 nan 8.250 nan 0.000 0.437 88 N N 2.021 120.747 118.700 0.044 0.000 2.091 88 N HA -0.220 4.514 4.740 -0.009 0.000 0.193 88 N C 1.228 176.791 175.510 0.088 0.000 1.021 88 N CA 1.491 54.574 53.050 0.056 0.000 0.862 88 N CB 0.022 38.527 38.487 0.031 0.000 1.018 88 N HN 0.656 nan 8.380 nan 0.000 0.429 89 E N 0.271 120.526 120.200 0.091 0.000 2.472 89 E HA -0.129 4.216 4.350 -0.009 0.000 0.200 89 E C -0.028 176.682 176.600 0.182 0.000 1.046 89 E CA 0.766 57.236 56.400 0.116 0.000 0.871 89 E CB -0.122 29.636 29.700 0.096 0.000 0.806 89 E HN 0.289 nan 8.360 nan 0.000 0.533 90 D N 1.469 121.994 120.400 0.208 0.000 2.363 90 D HA -0.015 4.619 4.640 -0.009 0.000 0.220 90 D C -0.005 176.492 176.300 0.328 0.000 0.994 90 D CA 0.467 54.663 54.000 0.327 0.000 0.890 90 D CB -0.062 40.901 40.800 0.272 0.000 0.906 90 D HN 0.059 nan 8.370 nan 0.000 0.530 91 T N 1.532 116.216 114.554 0.217 0.000 2.792 91 T HA 0.396 4.741 4.350 -0.009 0.000 0.286 91 T C 0.233 175.019 174.700 0.143 0.000 0.970 91 T CA 0.150 62.365 62.100 0.191 0.000 1.187 91 T CB 0.540 69.501 68.868 0.156 0.000 0.915 91 T HN 0.168 nan 8.240 nan 0.000 0.529 92 A N 3.384 126.268 122.820 0.106 0.000 2.522 92 A HA 0.596 4.910 4.320 -0.009 0.000 0.291 92 A C -0.368 177.121 177.584 -0.158 0.000 1.039 92 A CA -1.043 50.939 52.037 -0.092 0.000 0.643 92 A CB 0.765 19.564 19.000 -0.336 0.000 1.310 92 A HN 0.531 nan 8.150 nan 0.000 0.436 93 T N 1.461 115.870 114.554 -0.241 0.000 2.771 93 T HA 0.577 4.922 4.350 -0.009 0.000 0.291 93 T C -1.209 173.175 174.700 -0.527 0.000 0.954 93 T CA 0.537 62.457 62.100 -0.301 0.000 1.045 93 T CB -0.030 68.651 68.868 -0.312 0.000 0.917 93 T HN 0.336 nan 8.240 nan 0.000 0.484 94 Y N 2.353 122.552 120.300 -0.169 0.000 2.331 94 Y HA 0.535 5.082 4.550 -0.005 0.000 0.338 94 Y C -0.275 175.586 175.900 -0.065 0.000 0.992 94 Y CA -1.233 56.875 58.100 0.014 0.000 1.121 94 Y CB 0.749 39.314 38.460 0.174 0.000 1.184 94 Y HN 0.535 nan 8.280 nan 0.000 0.469 95 F N 2.472 122.681 119.950 0.433 0.000 2.443 95 F HA 0.542 5.064 4.527 -0.008 0.000 0.335 95 F C 0.291 176.129 175.800 0.063 0.000 1.104 95 F CA -1.229 56.956 58.000 0.308 0.000 1.013 95 F CB 0.933 40.191 39.000 0.430 0.000 1.136 95 F HN 0.510 nan 8.300 nan 0.000 0.470 96 c N 1.314 119.853 118.600 -0.101 0.000 2.364 96 c HA 0.989 5.553 4.570 -0.009 0.000 0.356 96 c C -0.110 173.706 174.090 -0.456 0.000 1.201 96 c CA -0.663 55.224 56.329 -0.738 0.000 2.227 96 c CB 0.252 42.052 42.510 -1.185 0.000 2.387 96 c HN 1.077 nan 8.230 nan 0.000 0.546 97 A N 2.750 125.220 122.820 -0.584 0.000 2.539 97 A HA 0.871 5.185 4.320 -0.009 0.000 0.296 97 A C -0.813 176.554 177.584 -0.361 0.000 1.073 97 A CA -0.675 50.998 52.037 -0.606 0.000 0.700 97 A CB 1.368 19.635 19.000 -1.222 0.000 1.296 97 A HN 1.029 nan 8.150 nan 0.000 0.405 98 R N 0.860 121.204 120.500 -0.259 0.000 2.589 98 R HA 0.702 5.036 4.340 -0.009 0.000 0.293 98 R C -0.061 176.136 176.300 -0.171 0.000 0.963 98 R CA -0.192 55.819 56.100 -0.148 0.000 0.905 98 R CB 1.803 32.014 30.300 -0.149 0.000 1.144 98 R HN 1.025 nan 8.270 nan 0.000 0.459 99 A N 2.030 124.796 122.820 -0.090 0.000 2.287 99 A HA 0.474 4.789 4.320 -0.009 0.000 0.273 99 A C -0.260 177.226 177.584 -0.164 0.000 1.091 99 A CA -0.096 51.870 52.037 -0.118 0.000 0.817 99 A CB 1.252 20.255 19.000 0.005 0.000 1.069 99 A HN 0.680 nan 8.150 nan 0.000 0.492 100 T N -0.939 113.522 114.554 -0.155 0.000 2.887 100 T HA 0.408 4.752 4.350 -0.009 0.000 0.292 100 T C 1.243 175.925 174.700 -0.030 0.000 1.087 100 T CA 0.169 62.185 62.100 -0.140 0.000 1.009 100 T CB 1.542 70.289 68.868 -0.202 0.000 1.203 100 T HN 0.584 nan 8.240 nan 0.000 0.518 101 T N 1.619 116.187 114.554 0.023 0.000 2.915 101 T HA 0.012 4.356 4.350 -0.009 0.000 0.269 101 T C 1.802 176.472 174.700 -0.050 0.000 1.071 101 T CA 1.237 63.341 62.100 0.007 0.000 1.132 101 T CB -0.200 68.685 68.868 0.028 0.000 0.878 101 T HN 0.598 nan 8.240 nan 0.000 0.479 102 A N -0.003 122.773 122.820 -0.074 0.000 2.081 102 A HA 0.330 4.644 4.320 -0.009 0.000 0.214 102 A C 1.245 178.750 177.584 -0.130 0.000 1.158 102 A CA 0.509 52.489 52.037 -0.094 0.000 0.724 102 A CB 0.321 19.267 19.000 -0.090 0.000 0.826 102 A HN 0.381 nan 8.150 nan 0.000 0.463 103 T N -1.803 112.654 114.554 -0.162 0.000 3.291 103 T HA 0.368 4.713 4.350 -0.009 0.000 0.344 103 T C -0.173 174.365 174.700 -0.270 0.000 1.293 103 T CA -0.370 61.604 62.100 -0.210 0.000 1.108 103 T CB 1.339 70.086 68.868 -0.202 0.000 1.231 103 T HN 0.123 nan 8.240 nan 0.000 0.474 104 E N 2.569 122.555 120.200 -0.356 0.000 2.110 104 E HA 0.117 4.462 4.350 -0.009 0.000 0.193 104 E C 0.564 176.789 176.600 -0.626 0.000 0.988 104 E CA 1.135 57.204 56.400 -0.552 0.000 0.804 104 E CB 0.040 29.237 29.700 -0.837 0.000 0.745 104 E HN 0.562 nan 8.360 nan 0.000 0.458 105 L N -0.054 120.877 121.223 -0.486 0.000 2.603 105 L HA 0.459 4.793 4.340 -0.009 0.000 0.242 105 L C 0.733 177.429 176.870 -0.290 0.000 1.169 105 L CA -0.459 54.086 54.840 -0.492 0.000 1.029 105 L CB 0.847 42.677 42.059 -0.383 0.000 1.361 105 L HN 0.039 nan 8.230 nan 0.000 0.439 106 A N 0.772 123.369 122.820 -0.372 0.000 1.911 106 A HA 0.159 4.473 4.320 -0.009 0.000 0.212 106 A C 0.259 177.492 177.584 -0.586 0.000 1.189 106 A CA 1.030 52.773 52.037 -0.491 0.000 0.639 106 A CB 0.161 18.779 19.000 -0.636 0.000 0.839 106 A HN 0.417 nan 8.150 nan 0.000 0.449 107 Y N -2.352 117.863 120.300 -0.143 0.000 2.391 107 Y HA 0.505 5.051 4.550 -0.007 0.000 0.341 107 Y C -1.128 174.727 175.900 -0.076 0.000 0.965 107 Y CA -1.057 57.022 58.100 -0.035 0.000 1.067 107 Y CB 1.127 39.518 38.460 -0.114 0.000 1.199 107 Y HN 0.289 nan 8.280 nan 0.000 0.450 108 W N 1.542 122.871 121.300 0.048 0.000 2.573 108 W HA 0.678 5.339 4.660 0.001 0.000 0.326 108 W C 0.508 177.068 176.519 0.069 0.000 1.049 108 W CA -1.005 56.347 57.345 0.011 0.000 1.220 108 W CB 1.638 31.054 29.460 -0.074 0.000 1.373 108 W HN 0.720 nan 8.180 nan 0.000 0.507 109 G N 1.773 110.743 108.800 0.284 0.000 2.651 109 G HA2 0.152 4.106 3.960 -0.009 0.000 0.260 109 G HA3 0.152 4.106 3.960 -0.009 0.000 0.260 109 G C 0.657 175.796 174.900 0.398 0.000 1.216 109 G CA -0.377 44.881 45.100 0.263 0.000 0.913 109 G HN 0.547 nan 8.290 nan 0.000 0.535 110 Q N -0.079 119.902 119.800 0.302 0.000 2.403 110 Q HA 0.262 4.596 4.340 -0.009 0.000 0.203 110 Q C 0.777 176.986 176.000 0.349 0.000 0.932 110 Q CA 0.850 56.838 55.803 0.308 0.000 0.945 110 Q CB -0.229 28.619 28.738 0.183 0.000 1.045 110 Q HN 1.804 nan 8.270 nan 0.000 0.511 111 G N 0.359 109.325 108.800 0.278 0.000 2.692 111 G HA2 -0.140 3.814 3.960 -0.009 0.000 0.686 111 G HA3 -0.140 3.814 3.960 -0.009 0.000 0.686 111 G C -0.936 173.943 174.900 -0.035 0.000 1.243 111 G CA -0.260 44.753 45.100 -0.146 0.000 0.782 111 G HN 0.206 nan 8.290 nan 0.000 0.625 112 T N 1.692 116.223 114.554 -0.038 0.000 2.840 112 T HA 0.515 4.859 4.350 -0.009 0.000 0.287 112 T C -0.119 174.629 174.700 0.080 0.000 0.991 112 T CA -0.451 61.690 62.100 0.069 0.000 0.964 112 T CB 1.599 70.560 68.868 0.155 0.000 0.954 112 T HN 1.109 nan 8.240 nan 0.000 0.438 113 L N 5.400 126.663 121.223 0.066 0.000 2.281 113 L HA 0.605 4.939 4.340 -0.009 0.000 0.285 113 L C -0.804 176.149 176.870 0.140 0.000 1.074 113 L CA -0.086 54.805 54.840 0.084 0.000 0.817 113 L CB 0.556 42.647 42.059 0.053 0.000 1.168 113 L HN 0.426 nan 8.230 nan 0.000 0.434 114 V N 4.646 124.687 119.914 0.211 0.000 2.384 114 V HA 0.465 4.579 4.120 -0.009 0.000 0.287 114 V C 0.092 176.303 176.094 0.196 0.000 1.020 114 V CA -0.456 61.971 62.300 0.212 0.000 0.850 114 V CB 1.516 33.505 31.823 0.278 0.000 0.987 114 V HN 0.854 nan 8.190 nan 0.000 0.436 115 T N 4.711 119.363 114.554 0.164 0.000 2.779 115 T HA 0.528 4.873 4.350 -0.009 0.000 0.280 115 T C -0.298 174.505 174.700 0.171 0.000 0.987 115 T CA -0.350 61.858 62.100 0.180 0.000 0.966 115 T CB 1.521 70.508 68.868 0.198 0.000 0.933 115 T HN 0.328 nan 8.240 nan 0.000 0.442 116 V N 3.337 123.345 119.914 0.158 0.000 2.347 116 V HA 0.758 4.872 4.120 -0.009 0.000 0.280 116 V C 0.038 176.190 176.094 0.098 0.000 1.021 116 V CA -0.438 61.930 62.300 0.113 0.000 0.847 116 V CB 1.229 33.107 31.823 0.091 0.000 0.990 116 V HN 0.922 nan 8.190 nan 0.000 0.444 117 S N 3.377 119.118 115.700 0.069 0.000 2.535 117 S HA 0.668 5.132 4.470 -0.009 0.000 0.272 117 S C 0.328 174.872 174.600 -0.093 0.000 1.149 117 S CA 0.252 58.440 58.200 -0.020 0.000 0.888 117 S CB 2.026 65.215 63.200 -0.017 0.000 1.110 117 S HN 0.969 nan 8.310 nan 0.000 0.463 118 A N 2.422 125.152 122.820 -0.150 0.000 2.275 118 A HA 0.707 5.021 4.320 -0.009 0.000 0.212 118 A C 1.049 178.490 177.584 -0.238 0.000 1.201 118 A CA 0.516 52.466 52.037 -0.146 0.000 0.843 118 A CB -0.679 18.258 19.000 -0.105 0.000 0.873 118 A HN 1.315 nan 8.150 nan 0.000 0.492 119 A N 1.057 123.599 122.820 -0.463 0.000 2.425 119 A HA 0.468 4.782 4.320 -0.009 0.000 0.242 119 A C 0.497 177.817 177.584 -0.440 0.000 1.077 119 A CA -0.062 51.591 52.037 -0.639 0.000 0.781 119 A CB 0.119 18.298 19.000 -1.368 0.000 1.020 119 A HN 0.594 nan 8.150 nan 0.000 0.494 120 K N 0.532 120.810 120.400 -0.203 0.000 2.166 120 K HA 0.537 4.851 4.320 -0.009 0.000 0.245 120 K C -0.751 175.967 176.600 0.196 0.000 0.967 120 K CA -0.531 55.764 56.287 0.012 0.000 0.863 120 K CB 0.860 33.372 32.500 0.020 0.000 1.107 120 K HN 0.412 nan 8.250 nan 0.000 0.436 121 T N 2.249 116.972 114.554 0.280 0.000 2.822 121 T HA 0.050 4.394 4.350 -0.009 0.000 0.288 121 T C -0.581 174.280 174.700 0.269 0.000 0.991 121 T CA 0.389 62.691 62.100 0.336 0.000 1.176 121 T CB -0.073 68.929 68.868 0.222 0.000 0.951 121 T HN 0.560 nan 8.240 nan 0.000 0.526 122 T N 6.756 121.510 114.554 0.333 0.000 2.991 122 T HA 0.440 4.785 4.350 -0.009 0.000 0.303 122 T C -2.647 172.176 174.700 0.204 0.000 1.015 122 T CA -1.178 61.058 62.100 0.226 0.000 1.007 122 T CB 2.165 71.143 68.868 0.183 0.000 1.034 122 T HN 0.291 nan 8.240 nan 0.000 0.446 123 P HA 0.375 nan 4.420 nan 0.000 0.277 123 P C -2.780 174.499 177.300 -0.034 0.000 1.240 123 P CA -1.886 61.243 63.100 0.048 0.000 0.798 123 P CB 0.019 31.771 31.700 0.087 0.000 0.979 124 P HA 0.119 nan 4.420 nan 0.000 0.274 124 P C -0.355 176.873 177.300 -0.120 0.000 1.231 124 P CA -0.037 63.011 63.100 -0.087 0.000 0.790 124 P CB 0.453 32.013 31.700 -0.232 0.000 0.951 125 S N 0.614 116.229 115.700 -0.142 0.000 2.537 125 S HA 0.330 4.795 4.470 -0.009 0.000 0.275 125 S C 0.039 174.328 174.600 -0.519 0.000 1.272 125 S CA -0.515 57.480 58.200 -0.341 0.000 1.050 125 S CB 0.413 63.389 63.200 -0.373 0.000 0.961 125 S HN 0.206 nan 8.310 nan 0.000 0.496 126 V N 4.577 124.157 119.914 -0.557 0.000 2.378 126 V HA 0.412 4.526 4.120 -0.009 0.000 0.288 126 V C -1.367 174.467 176.094 -0.433 0.000 1.016 126 V CA -0.696 61.355 62.300 -0.414 0.000 0.840 126 V CB 0.504 32.187 31.823 -0.233 0.000 0.994 126 V HN 0.768 nan 8.190 nan 0.000 0.431 127 Y N 6.067 126.377 120.300 0.016 0.000 2.393 127 Y HA 0.604 5.149 4.550 -0.010 0.000 0.341 127 Y C -2.215 173.710 175.900 0.042 0.000 0.988 127 Y CA -3.236 54.881 58.100 0.029 0.000 1.078 127 Y CB 1.887 40.368 38.460 0.035 0.000 1.203 127 Y HN 0.411 nan 8.280 nan 0.000 0.453 128 P HA 0.310 nan 4.420 nan 0.000 0.278 128 P C -1.056 176.335 177.300 0.152 0.000 1.238 128 P CA -0.285 62.913 63.100 0.163 0.000 0.794 128 P CB 1.502 33.290 31.700 0.147 0.000 0.955 129 L N 2.044 123.351 121.223 0.139 0.000 2.345 129 L HA 0.723 5.058 4.340 -0.009 0.000 0.274 129 L C 0.094 176.989 176.870 0.042 0.000 0.999 129 L CA -0.544 54.352 54.840 0.093 0.000 0.849 129 L CB 1.457 43.573 42.059 0.095 0.000 1.220 129 L HN 0.404 nan 8.230 nan 0.000 0.422 130 A N 4.718 127.566 122.820 0.048 0.000 2.498 130 A HA 0.979 5.293 4.320 -0.009 0.000 0.298 130 A C -2.666 174.960 177.584 0.069 0.000 1.075 130 A CA -1.240 50.815 52.037 0.030 0.000 0.714 130 A CB 1.654 20.745 19.000 0.152 0.000 1.299 130 A HN 0.417 nan 8.150 nan 0.000 0.407 131 P HA 0.371 nan 4.420 nan 0.000 0.274 131 P C 0.436 177.838 177.300 0.170 0.000 1.256 131 P CA 0.055 63.227 63.100 0.120 0.000 0.795 131 P CB 0.595 32.377 31.700 0.137 0.000 1.038 132 G N -0.280 108.590 108.800 0.118 0.000 2.569 132 G HA2 0.107 4.061 3.960 -0.009 0.000 0.249 132 G HA3 0.107 4.061 3.960 -0.009 0.000 0.249 132 G C 1.187 176.151 174.900 0.106 0.000 1.216 132 G CA -0.044 45.117 45.100 0.101 0.000 0.845 132 G HN 0.525 nan 8.290 nan 0.000 0.568 133 S N 0.635 116.380 115.700 0.074 0.000 2.383 133 S HA -0.085 4.380 4.470 -0.009 0.000 0.229 133 S C 2.149 176.766 174.600 0.028 0.000 1.030 133 S CA 1.870 60.093 58.200 0.038 0.000 1.002 133 S CB -0.229 62.978 63.200 0.012 0.000 0.829 133 S HN 0.998 nan 8.310 nan 0.000 0.467 134 A N 0.112 122.952 122.820 0.033 0.000 2.465 134 A HA 0.764 5.078 4.320 -0.009 0.000 0.255 134 A C 0.689 178.293 177.584 0.034 0.000 1.274 134 A CA 0.266 52.318 52.037 0.025 0.000 0.920 134 A CB -0.442 18.568 19.000 0.017 0.000 1.033 134 A HN 0.647 nan 8.150 nan 0.000 0.516 135 A N 0.018 122.868 122.820 0.050 0.000 2.483 135 A HA 0.352 4.666 4.320 -0.009 0.000 0.238 135 A C 0.489 178.102 177.584 0.047 0.000 1.070 135 A CA -0.067 52.001 52.037 0.052 0.000 0.770 135 A CB -0.032 19.010 19.000 0.070 0.000 1.008 135 A HN 0.608 nan 8.150 nan 0.000 0.497 136 Q N 0.683 120.506 119.800 0.038 0.000 2.313 136 Q HA 0.354 4.688 4.340 -0.009 0.000 0.266 136 Q C 0.214 176.239 176.000 0.041 0.000 0.989 136 Q CA 0.445 56.268 55.803 0.033 0.000 0.890 136 Q CB 0.426 29.180 28.738 0.025 0.000 1.200 136 Q HN 0.859 nan 8.270 nan 0.000 0.396 137 T N 1.230 115.809 114.554 0.041 0.000 2.942 137 T HA 0.630 4.975 4.350 -0.009 0.000 0.289 137 T C -0.465 174.257 174.700 0.037 0.000 1.044 137 T CA -0.900 61.230 62.100 0.050 0.000 1.023 137 T CB 1.502 70.410 68.868 0.068 0.000 1.123 137 T HN 0.644 nan 8.240 nan 0.000 0.512 138 N N -0.217 118.505 118.700 0.037 0.000 3.184 138 N HA 0.429 5.163 4.740 -0.009 0.000 0.353 138 N C 1.544 177.072 175.510 0.029 0.000 1.441 138 N CA -0.291 52.776 53.050 0.027 0.000 0.723 138 N CB 0.286 38.786 38.487 0.022 0.000 1.547 138 N HN 0.736 nan 8.380 nan 0.000 0.624 139 S N -0.755 114.958 115.700 0.022 0.000 2.399 139 S HA 0.044 4.508 4.470 -0.009 0.000 0.231 139 S C 0.597 175.211 174.600 0.023 0.000 1.022 139 S CA 0.960 59.172 58.200 0.020 0.000 0.983 139 S CB -0.164 63.044 63.200 0.013 0.000 0.803 139 S HN 0.372 nan 8.310 nan 0.000 0.480 140 M N 1.085 120.697 119.600 0.019 0.000 2.662 140 M HA 0.662 5.136 4.480 -0.009 0.000 0.310 140 M C -0.786 175.523 176.300 0.016 0.000 1.204 140 M CA -0.882 54.425 55.300 0.011 0.000 0.891 140 M CB 1.753 34.348 32.600 -0.009 0.000 1.732 140 M HN 0.077 nan 8.290 nan 0.000 0.467 141 V N 0.984 120.900 119.914 0.002 0.000 2.823 141 V HA 0.705 4.819 4.120 -0.009 0.000 0.312 141 V C -0.909 175.113 176.094 -0.121 0.000 1.072 141 V CA -0.156 62.134 62.300 -0.017 0.000 0.937 141 V CB 2.431 34.298 31.823 0.074 0.000 1.013 141 V HN 0.953 nan 8.190 nan 0.000 0.430 142 T N 7.758 122.230 114.554 -0.136 0.000 2.779 142 T HA 0.663 5.007 4.350 -0.009 0.000 0.280 142 T C -0.414 174.132 174.700 -0.257 0.000 0.987 142 T CA -0.162 61.830 62.100 -0.181 0.000 0.966 142 T CB 0.852 69.667 68.868 -0.089 0.000 0.933 142 T HN 0.553 nan 8.240 nan 0.000 0.442 143 L N 1.699 122.702 121.223 -0.366 0.000 2.271 143 L HA 1.004 5.338 4.340 -0.009 0.000 0.265 143 L C 0.626 177.360 176.870 -0.225 0.000 1.013 143 L CA -1.063 53.553 54.840 -0.373 0.000 0.820 143 L CB 2.042 43.744 42.059 -0.596 0.000 1.352 143 L HN 0.809 nan 8.230 nan 0.000 0.443 144 G N -0.987 107.821 108.800 0.013 0.000 2.550 144 G HA2 0.541 4.496 3.960 -0.009 0.000 0.293 144 G HA3 0.541 4.496 3.960 -0.009 0.000 0.293 144 G C -2.289 172.873 174.900 0.437 0.000 1.402 144 G CA -0.354 44.912 45.100 0.276 0.000 0.784 144 G HN 0.590 nan 8.290 nan 0.000 0.482 145 c N -0.320 118.530 118.600 0.416 0.000 2.609 145 c HA 0.683 5.247 4.570 -0.009 0.000 0.313 145 c C -0.521 173.672 174.090 0.173 0.000 1.175 145 c CA -0.615 55.837 56.329 0.205 0.000 1.434 145 c CB 0.898 43.408 42.510 0.001 0.000 2.005 145 c HN 0.801 nan 8.230 nan 0.000 0.471 146 L N 4.370 125.685 121.223 0.154 0.000 2.264 146 L HA 0.699 5.033 4.340 -0.009 0.000 0.289 146 L C -0.567 176.357 176.870 0.089 0.000 1.044 146 L CA 0.217 55.154 54.840 0.160 0.000 0.807 146 L CB 1.170 43.368 42.059 0.232 0.000 1.192 146 L HN 0.515 nan 8.230 nan 0.000 0.425 147 V N 5.903 125.870 119.914 0.088 0.000 2.284 147 V HA 0.423 4.537 4.120 -0.009 0.000 0.274 147 V C -0.082 176.107 176.094 0.158 0.000 1.023 147 V CA -0.667 61.653 62.300 0.034 0.000 0.808 147 V CB 0.777 32.586 31.823 -0.023 0.000 1.035 147 V HN 0.741 nan 8.190 nan 0.000 0.445 148 K N 3.208 123.671 120.400 0.104 0.000 2.292 148 K HA 0.644 4.958 4.320 -0.009 0.000 0.257 148 K C 0.510 177.207 176.600 0.162 0.000 0.940 148 K CA 0.111 56.496 56.287 0.164 0.000 0.811 148 K CB 1.593 34.208 32.500 0.192 0.000 1.120 148 K HN 0.904 nan 8.250 nan 0.000 0.428 149 G N 4.034 112.923 108.800 0.147 0.000 2.417 149 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.291 149 G HA3 -0.254 3.700 3.960 -0.009 0.000 0.291 149 G C -0.983 174.000 174.900 0.139 0.000 1.094 149 G CA 0.638 45.791 45.100 0.087 0.000 1.146 149 G HN 0.667 nan 8.290 nan 0.000 0.519 150 Y N -1.509 118.825 120.300 0.057 0.000 2.605 150 Y HA 0.897 5.441 4.550 -0.010 0.000 0.343 150 Y C -0.638 175.419 175.900 0.262 0.000 1.036 150 Y CA -2.864 55.243 58.100 0.011 0.000 1.065 150 Y CB 1.645 39.931 38.460 -0.290 0.000 1.288 150 Y HN 0.596 nan 8.280 nan 0.000 0.481 151 F N 2.740 122.828 119.950 0.231 0.000 2.672 151 F HA 0.622 5.143 4.527 -0.010 0.000 0.311 151 F C -2.970 173.094 175.800 0.439 0.000 1.113 151 F CA -2.040 56.144 58.000 0.307 0.000 0.996 151 F CB 2.362 41.466 39.000 0.174 0.000 1.286 151 F HN 0.457 nan 8.300 nan 0.000 0.441 152 P HA 0.198 nan 4.420 nan 0.000 0.282 152 P C -1.087 176.124 177.300 -0.149 0.000 1.287 152 P CA -0.201 62.324 63.100 -0.958 0.000 0.792 152 P CB 0.956 32.151 31.700 -0.842 0.000 1.163 153 E N 0.391 120.384 120.200 -0.344 0.000 2.404 153 E HA 0.203 4.547 4.350 -0.009 0.000 0.261 153 E C -1.693 174.850 176.600 -0.096 0.000 1.074 153 E CA -1.111 55.194 56.400 -0.159 0.000 0.917 153 E CB -0.223 29.248 29.700 -0.382 0.000 0.965 153 E HN 0.462 nan 8.360 nan 0.000 0.433 154 P HA 0.259 nan 4.420 nan 0.000 0.288 154 P C -0.972 176.358 177.300 0.049 0.000 1.300 154 P CA -0.603 62.499 63.100 0.004 0.000 0.910 154 P CB 1.290 32.969 31.700 -0.036 0.000 1.256 155 V N -2.853 117.031 119.914 -0.050 0.000 2.994 155 V HA 0.887 5.002 4.120 -0.009 0.000 0.318 155 V C -0.202 175.834 176.094 -0.098 0.000 1.085 155 V CA -0.701 61.515 62.300 -0.139 0.000 0.998 155 V CB 1.144 32.709 31.823 -0.430 0.000 1.063 155 V HN 0.776 nan 8.190 nan 0.000 0.447 156 T N -0.312 114.182 114.554 -0.099 0.000 2.812 156 T HA 0.765 5.109 4.350 -0.009 0.000 0.282 156 T C -0.708 173.928 174.700 -0.107 0.000 0.990 156 T CA -0.607 61.446 62.100 -0.079 0.000 0.960 156 T CB 1.189 70.019 68.868 -0.064 0.000 0.948 156 T HN 0.806 nan 8.240 nan 0.000 0.438 157 V N 3.127 122.984 119.914 -0.095 0.000 2.459 157 V HA 0.749 4.863 4.120 -0.009 0.000 0.295 157 V C 0.289 176.307 176.094 -0.126 0.000 1.029 157 V CA -0.440 61.772 62.300 -0.146 0.000 0.874 157 V CB 1.803 33.559 31.823 -0.112 0.000 0.985 157 V HN 1.146 nan 8.190 nan 0.000 0.438 158 T N 3.135 117.555 114.554 -0.224 0.000 2.896 158 T HA 0.598 4.942 4.350 -0.009 0.000 0.297 158 T C -1.807 172.716 174.700 -0.295 0.000 1.108 158 T CA -0.385 61.637 62.100 -0.131 0.000 1.004 158 T CB 1.456 70.274 68.868 -0.083 0.000 1.159 158 T HN 0.581 nan 8.240 nan 0.000 0.499 159 W N 2.096 123.379 121.300 -0.029 0.000 2.600 159 W HA 0.442 5.095 4.660 -0.011 0.000 0.325 159 W C 0.287 176.797 176.519 -0.015 0.000 1.034 159 W CA -0.522 56.808 57.345 -0.026 0.000 1.226 159 W CB 0.763 30.200 29.460 -0.038 0.000 1.379 159 W HN 0.680 nan 8.180 nan 0.000 0.466 160 N N 1.969 120.784 118.700 0.191 0.000 2.714 160 N HA -0.247 4.488 4.740 -0.009 0.000 0.252 160 N C 0.252 175.803 175.510 0.068 0.000 1.014 160 N CA 1.675 54.797 53.050 0.119 0.000 0.735 160 N CB -1.580 36.988 38.487 0.136 0.000 0.924 160 N HN 0.521 nan 8.380 nan 0.000 0.540 161 S N -2.990 112.728 115.700 0.029 0.000 3.521 161 S HA -0.159 4.306 4.470 -0.009 0.000 0.328 161 S C 1.362 175.975 174.600 0.020 0.000 1.165 161 S CA 1.837 60.042 58.200 0.008 0.000 0.941 161 S CB -1.511 61.693 63.200 0.007 0.000 0.951 161 S HN 1.638 nan 8.310 nan 0.000 0.539 162 G N -0.936 107.891 108.800 0.044 0.000 2.195 162 G HA2 -0.284 3.670 3.960 -0.009 0.000 0.224 162 G HA3 -0.284 3.670 3.960 -0.009 0.000 0.224 162 G C 0.746 175.676 174.900 0.051 0.000 0.990 162 G CA 0.553 45.680 45.100 0.046 0.000 0.639 162 G HN 0.807 nan 8.290 nan 0.000 0.514 163 S N -0.306 115.428 115.700 0.057 0.000 2.447 163 S HA 0.222 4.687 4.470 -0.009 0.000 0.233 163 S C 0.973 175.603 174.600 0.050 0.000 1.006 163 S CA 0.575 58.804 58.200 0.049 0.000 0.957 163 S CB 0.016 63.245 63.200 0.049 0.000 0.773 163 S HN 0.470 nan 8.310 nan 0.000 0.507 164 L N 1.749 123.021 121.223 0.083 0.000 2.276 164 L HA 0.365 4.700 4.340 -0.009 0.000 0.286 164 L C 0.701 177.601 176.870 0.050 0.000 1.024 164 L CA -0.315 54.556 54.840 0.052 0.000 0.826 164 L CB 1.564 43.661 42.059 0.064 0.000 1.211 164 L HN 0.183 nan 8.230 nan 0.000 0.422 165 S N -1.671 114.026 115.700 -0.006 0.000 2.692 165 S HA -0.066 4.399 4.470 -0.009 0.000 0.269 165 S C 1.552 176.106 174.600 -0.077 0.000 1.080 165 S CA 0.333 58.521 58.200 -0.020 0.000 1.058 165 S CB 0.192 63.395 63.200 0.005 0.000 0.982 165 S HN 0.541 nan 8.310 nan 0.000 0.534 166 S N 1.716 117.369 115.700 -0.078 0.000 2.423 166 S HA 0.168 4.633 4.470 -0.009 0.000 0.231 166 S C 1.608 176.116 174.600 -0.154 0.000 1.014 166 S CA 0.995 59.138 58.200 -0.094 0.000 0.965 166 S CB -0.837 62.324 63.200 -0.065 0.000 0.785 166 S HN 0.751 nan 8.310 nan 0.000 0.495 167 G N 0.669 109.350 108.800 -0.198 0.000 3.502 167 G HA2 0.488 4.442 3.960 -0.009 0.000 0.267 167 G HA3 0.488 4.442 3.960 -0.009 0.000 0.267 167 G C -0.187 174.462 174.900 -0.419 0.000 1.090 167 G CA -0.279 44.656 45.100 -0.276 0.000 0.795 167 G HN 0.367 nan 8.290 nan 0.000 0.535 168 V N 1.887 121.563 119.914 -0.396 0.000 2.481 168 V HA 0.373 4.488 4.120 -0.009 0.000 0.286 168 V C -0.554 175.244 176.094 -0.494 0.000 1.042 168 V CA -0.800 61.269 62.300 -0.384 0.000 0.928 168 V CB 1.234 32.973 31.823 -0.140 0.000 0.986 168 V HN 0.316 nan 8.190 nan 0.000 0.462 169 H N 2.249 121.224 119.070 -0.159 0.000 2.708 169 H HA 0.411 4.962 4.556 -0.008 0.000 0.320 169 H C -0.431 174.709 175.328 -0.313 0.000 0.991 169 H CA -0.419 55.439 56.048 -0.316 0.000 1.243 169 H CB 1.779 31.240 29.762 -0.502 0.000 1.446 169 H HN 0.522 nan 8.280 nan 0.000 0.502 170 T N 4.954 119.422 114.554 -0.142 0.000 2.756 170 T HA 0.292 4.637 4.350 -0.009 0.000 0.290 170 T C 0.266 174.888 174.700 -0.130 0.000 0.985 170 T CA -0.523 61.561 62.100 -0.026 0.000 0.955 170 T CB 0.136 69.045 68.868 0.068 0.000 0.930 170 T HN 0.181 nan 8.240 nan 0.000 0.451 171 F N 3.871 123.894 119.950 0.121 0.000 2.389 171 F HA 0.367 4.887 4.527 -0.012 0.000 0.337 171 F C -1.635 174.219 175.800 0.091 0.000 1.112 171 F CA -2.341 55.715 58.000 0.094 0.000 1.192 171 F CB 0.024 39.076 39.000 0.087 0.000 1.185 171 F HN 0.336 nan 8.300 nan 0.000 0.552 172 P HA 0.094 nan 4.420 nan 0.000 0.266 172 P C -0.836 176.583 177.300 0.198 0.000 1.195 172 P CA -0.234 62.967 63.100 0.168 0.000 0.768 172 P CB 0.408 32.191 31.700 0.138 0.000 0.838 173 A N 2.856 125.780 122.820 0.174 0.000 2.498 173 A HA 0.363 4.678 4.320 -0.009 0.000 0.239 173 A C -0.121 177.611 177.584 0.247 0.000 1.068 173 A CA 0.157 52.325 52.037 0.218 0.000 0.766 173 A CB -0.074 19.012 19.000 0.143 0.000 1.003 173 A HN 0.385 nan 8.150 nan 0.000 0.497 174 V N 3.300 123.371 119.914 0.262 0.000 2.789 174 V HA 0.273 4.387 4.120 -0.009 0.000 0.311 174 V C 0.010 176.179 176.094 0.125 0.000 1.073 174 V CA -0.612 61.810 62.300 0.203 0.000 0.921 174 V CB 1.863 33.754 31.823 0.114 0.000 1.009 174 V HN 0.796 nan 8.190 nan 0.000 0.426 175 L N 4.122 125.336 121.223 -0.016 0.000 2.500 175 L HA 0.099 4.434 4.340 -0.009 0.000 0.272 175 L C 1.602 178.397 176.870 -0.126 0.000 1.149 175 L CA 0.348 55.036 54.840 -0.252 0.000 0.897 175 L CB 0.674 42.559 42.059 -0.291 0.000 1.178 175 L HN 0.921 nan 8.230 nan 0.000 0.473 176 Q N 1.626 121.348 119.800 -0.129 0.000 2.297 176 Q HA 0.068 4.403 4.340 -0.009 0.000 0.203 176 Q C 0.477 176.428 176.000 -0.083 0.000 0.931 176 Q CA 0.516 56.277 55.803 -0.070 0.000 0.885 176 Q CB 0.567 29.282 28.738 -0.037 0.000 0.991 176 Q HN 0.682 nan 8.270 nan 0.000 0.498 177 S N 0.811 116.435 115.700 -0.127 0.000 4.143 177 S HA 0.027 4.491 4.470 -0.009 0.000 0.215 177 S C -0.199 174.301 174.600 -0.167 0.000 1.163 177 S CA 0.080 58.210 58.200 -0.116 0.000 1.458 177 S CB 0.069 63.215 63.200 -0.090 0.000 1.636 177 S HN 0.519 nan 8.310 nan 0.000 0.716 178 D N 1.098 121.394 120.400 -0.174 0.000 2.340 178 D HA 0.147 4.782 4.640 -0.009 0.000 0.220 178 D C 0.329 176.455 176.300 -0.289 0.000 1.039 178 D CA 0.280 54.138 54.000 -0.237 0.000 0.866 178 D CB -0.260 40.397 40.800 -0.237 0.000 0.913 178 D HN 0.262 nan 8.370 nan 0.000 0.523 179 L N -0.114 120.968 121.223 -0.235 0.000 2.334 179 L HA 0.402 4.736 4.340 -0.009 0.000 0.270 179 L C -0.414 176.235 176.870 -0.368 0.000 1.018 179 L CA -1.322 53.400 54.840 -0.197 0.000 0.811 179 L CB 0.965 42.977 42.059 -0.077 0.000 1.271 179 L HN -0.177 nan 8.230 nan 0.000 0.443 180 Y N -0.200 119.912 120.300 -0.313 0.000 2.335 180 Y HA 0.438 4.981 4.550 -0.011 0.000 0.323 180 Y C 0.422 176.063 175.900 -0.432 0.000 1.224 180 Y CA -0.209 57.599 58.100 -0.486 0.000 1.241 180 Y CB 1.776 39.705 38.460 -0.885 0.000 1.235 180 Y HN 0.410 nan 8.280 nan 0.000 0.492 181 T N 4.167 118.741 114.554 0.032 0.000 2.912 181 T HA 0.664 5.008 4.350 -0.009 0.000 0.299 181 T C -1.362 173.491 174.700 0.255 0.000 1.052 181 T CA -0.687 61.518 62.100 0.176 0.000 0.996 181 T CB 1.234 70.169 68.868 0.112 0.000 1.070 181 T HN 0.482 nan 8.240 nan 0.000 0.465 182 L N 0.142 121.554 121.223 0.315 0.000 2.389 182 L HA 1.055 5.389 4.340 -0.009 0.000 0.249 182 L C -0.549 176.452 176.870 0.219 0.000 1.083 182 L CA -0.941 54.056 54.840 0.262 0.000 0.876 182 L CB 1.524 43.755 42.059 0.287 0.000 1.489 182 L HN 0.676 nan 8.230 nan 0.000 0.412 183 S N -0.940 114.914 115.700 0.257 0.000 2.588 183 S HA 0.884 5.349 4.470 -0.009 0.000 0.275 183 S C -0.838 174.023 174.600 0.435 0.000 1.130 183 S CA -0.373 57.986 58.200 0.265 0.000 0.855 183 S CB 1.368 64.664 63.200 0.160 0.000 1.116 183 S HN 1.142 nan 8.310 nan 0.000 0.472 184 S N 0.845 116.795 115.700 0.417 0.000 2.575 184 S HA 0.751 5.215 4.470 -0.009 0.000 0.278 184 S C -0.765 174.130 174.600 0.491 0.000 1.139 184 S CA -0.384 58.104 58.200 0.480 0.000 0.954 184 S CB 1.177 64.657 63.200 0.467 0.000 1.054 184 S HN 1.392 nan 8.310 nan 0.000 0.483 185 S N 2.869 118.779 115.700 0.349 0.000 2.578 185 S HA 0.872 5.336 4.470 -0.009 0.000 0.301 185 S C -0.818 173.608 174.600 -0.289 0.000 1.091 185 S CA -0.726 57.529 58.200 0.091 0.000 1.032 185 S CB 1.650 64.958 63.200 0.181 0.000 1.064 185 S HN 0.979 nan 8.310 nan 0.000 0.508 186 V N 1.624 121.172 119.914 -0.609 0.000 2.760 186 V HA 0.698 4.812 4.120 -0.009 0.000 0.309 186 V C -1.086 174.707 176.094 -0.502 0.000 1.077 186 V CA -0.155 61.676 62.300 -0.780 0.000 0.910 186 V CB 2.261 33.193 31.823 -1.484 0.000 1.008 186 V HN 1.153 nan 8.190 nan 0.000 0.424 187 T N 6.151 120.492 114.554 -0.355 0.000 2.792 187 T HA 0.714 5.059 4.350 -0.009 0.000 0.280 187 T C -0.517 174.065 174.700 -0.197 0.000 0.990 187 T CA -0.335 61.623 62.100 -0.236 0.000 0.960 187 T CB 1.361 70.143 68.868 -0.143 0.000 0.939 187 T HN 1.095 nan 8.240 nan 0.000 0.439 188 V N 1.105 120.927 119.914 -0.153 0.000 3.102 188 V HA 0.809 4.924 4.120 -0.009 0.000 0.312 188 V C -3.128 172.957 176.094 -0.015 0.000 1.135 188 V CA -3.461 58.792 62.300 -0.079 0.000 1.022 188 V CB 1.719 33.506 31.823 -0.060 0.000 1.056 188 V HN 0.457 nan 8.190 nan 0.000 0.436 189 P HA 0.135 nan 4.420 nan 0.000 0.266 189 P C 0.887 178.234 177.300 0.079 0.000 1.195 189 P CA 0.445 63.566 63.100 0.034 0.000 0.768 189 P CB 0.917 32.634 31.700 0.029 0.000 0.838 190 S N 1.923 117.672 115.700 0.081 0.000 2.469 190 S HA -0.115 4.350 4.470 -0.009 0.000 0.238 190 S C 1.498 176.150 174.600 0.088 0.000 0.998 190 S CA 1.656 59.926 58.200 0.116 0.000 0.957 190 S CB -0.734 62.519 63.200 0.089 0.000 0.764 190 S HN 0.554 nan 8.310 nan 0.000 0.514 191 S N -1.020 114.716 115.700 0.060 0.000 2.603 191 S HA 0.094 4.559 4.470 -0.009 0.000 0.220 191 S C 1.423 176.050 174.600 0.045 0.000 0.967 191 S CA 0.544 58.766 58.200 0.037 0.000 0.920 191 S CB -0.098 63.116 63.200 0.024 0.000 0.773 191 S HN 0.443 nan 8.310 nan 0.000 0.529 192 T N 0.117 114.720 114.554 0.082 0.000 3.042 192 T HA 0.204 4.549 4.350 -0.009 0.000 0.245 192 T C -0.343 174.458 174.700 0.168 0.000 1.029 192 T CA 0.134 62.295 62.100 0.101 0.000 1.120 192 T CB 0.041 68.965 68.868 0.094 0.000 0.917 192 T HN 0.665 nan 8.240 nan 0.000 0.467 193 W N 3.229 124.527 121.300 -0.003 0.000 2.785 193 W HA 0.456 5.112 4.660 -0.008 0.000 0.333 193 W C -2.457 174.066 176.519 0.005 0.000 1.062 193 W CA -2.259 55.088 57.345 0.004 0.000 1.233 193 W CB 1.746 31.206 29.460 -0.000 0.000 1.413 193 W HN -0.195 nan 8.180 nan 0.000 0.489 194 P HA -0.052 nan 4.420 nan 0.000 0.249 194 P C 1.334 178.387 177.300 -0.412 0.000 1.229 194 P CA 1.070 63.484 63.100 -1.143 0.000 0.788 194 P CB 0.229 31.192 31.700 -1.230 0.000 1.072 195 S N -0.155 115.422 115.700 -0.205 0.000 2.374 195 S HA -0.178 4.287 4.470 -0.009 0.000 0.227 195 S C 0.741 175.315 174.600 -0.045 0.000 1.037 195 S CA 0.870 59.012 58.200 -0.096 0.000 1.024 195 S CB -0.850 62.322 63.200 -0.046 0.000 0.861 195 S HN 0.306 nan 8.310 nan 0.000 0.456 196 E N 0.692 120.897 120.200 0.008 0.000 2.221 196 E HA 0.460 4.805 4.350 -0.009 0.000 0.268 196 E C -0.920 175.753 176.600 0.121 0.000 0.933 196 E CA -0.750 55.685 56.400 0.057 0.000 0.809 196 E CB 1.376 31.123 29.700 0.078 0.000 1.190 196 E HN 0.044 nan 8.360 nan 0.000 0.406 197 T N 1.234 115.861 114.554 0.122 0.000 2.916 197 T HA 0.193 4.537 4.350 -0.009 0.000 0.303 197 T C -0.256 174.598 174.700 0.258 0.000 1.025 197 T CA -0.242 61.968 62.100 0.185 0.000 1.142 197 T CB 0.393 69.336 68.868 0.125 0.000 0.947 197 T HN 0.105 nan 8.240 nan 0.000 0.544 198 V N 3.774 123.903 119.914 0.359 0.000 2.487 198 V HA 0.538 4.652 4.120 -0.009 0.000 0.298 198 V C 0.016 176.296 176.094 0.309 0.000 1.028 198 V CA -0.711 61.777 62.300 0.313 0.000 0.860 198 V CB 2.112 34.069 31.823 0.222 0.000 0.991 198 V HN 1.004 nan 8.190 nan 0.000 0.427 199 T N 3.331 118.053 114.554 0.280 0.000 2.881 199 T HA 0.380 4.724 4.350 -0.009 0.000 0.290 199 T C -0.316 174.341 174.700 -0.071 0.000 1.000 199 T CA -0.465 61.709 62.100 0.123 0.000 0.978 199 T CB 1.316 70.217 68.868 0.054 0.000 0.997 199 T HN 0.966 nan 8.240 nan 0.000 0.443 200 c N 2.939 121.278 118.600 -0.435 0.000 2.350 200 c HA 0.768 5.332 4.570 -0.009 0.000 0.348 200 c C -0.116 173.664 174.090 -0.517 0.000 1.260 200 c CA -1.062 54.659 56.329 -1.013 0.000 1.966 200 c CB -1.038 40.537 42.510 -1.558 0.000 2.380 200 c HN 0.902 nan 8.230 nan 0.000 0.535 201 N N 1.781 120.200 118.700 -0.467 0.000 2.443 201 N HA 0.590 5.324 4.740 -0.009 0.000 0.269 201 N C -1.287 174.067 175.510 -0.261 0.000 0.985 201 N CA -0.544 52.344 53.050 -0.270 0.000 0.921 201 N CB 1.922 40.300 38.487 -0.181 0.000 1.195 201 N HN 0.622 nan 8.380 nan 0.000 0.492 202 V N 1.306 121.091 119.914 -0.214 0.000 2.350 202 V HA 0.715 4.830 4.120 -0.009 0.000 0.285 202 V C -0.234 175.774 176.094 -0.143 0.000 1.014 202 V CA -0.835 61.347 62.300 -0.198 0.000 0.831 202 V CB 0.999 32.691 31.823 -0.219 0.000 1.000 202 V HN 0.802 nan 8.190 nan 0.000 0.433 203 A N 3.182 125.931 122.820 -0.120 0.000 2.292 203 A HA 0.732 5.047 4.320 -0.009 0.000 0.319 203 A C -0.659 176.900 177.584 -0.041 0.000 1.206 203 A CA -0.378 51.614 52.037 -0.075 0.000 0.835 203 A CB 0.438 19.395 19.000 -0.071 0.000 1.164 203 A HN 0.969 nan 8.150 nan 0.000 0.505 204 H N 3.806 122.792 119.070 -0.140 0.000 2.675 204 H HA 0.429 4.979 4.556 -0.010 0.000 0.258 204 H C -2.391 172.890 175.328 -0.079 0.000 1.271 204 H CA -2.052 53.914 56.048 -0.136 0.000 1.462 204 H CB 1.300 30.973 29.762 -0.148 0.000 1.467 204 H HN 0.322 nan 8.280 nan 0.000 0.501 205 P HA -0.176 nan 4.420 nan 0.000 0.216 205 P C 1.303 178.439 177.300 -0.273 0.000 1.150 205 P CA 1.933 64.909 63.100 -0.207 0.000 0.843 205 P CB 0.210 31.815 31.700 -0.158 0.000 0.787 206 A N -0.005 122.519 122.820 -0.494 0.000 1.972 206 A HA -0.159 4.155 4.320 -0.009 0.000 0.219 206 A C 2.111 179.564 177.584 -0.218 0.000 1.169 206 A CA 2.229 54.048 52.037 -0.363 0.000 0.635 206 A CB -1.344 17.412 19.000 -0.407 0.000 0.810 206 A HN 0.369 nan 8.150 nan 0.000 0.446 207 S N -1.925 113.641 115.700 -0.223 0.000 2.557 207 S HA 0.279 4.744 4.470 -0.009 0.000 0.223 207 S C 0.499 175.105 174.600 0.009 0.000 0.969 207 S CA 0.633 58.845 58.200 0.021 0.000 0.927 207 S CB -0.321 63.026 63.200 0.244 0.000 0.806 207 S HN 0.765 nan 8.310 nan 0.000 0.489 208 S N 1.510 117.184 115.700 -0.044 0.000 3.631 208 S HA -0.129 4.336 4.470 -0.009 0.000 0.366 208 S C 0.267 174.864 174.600 -0.005 0.000 0.993 208 S CA 0.923 59.106 58.200 -0.028 0.000 1.167 208 S CB -2.557 60.633 63.200 -0.017 0.000 0.909 208 S HN 1.129 nan 8.310 nan 0.000 0.478 209 T N -1.755 112.804 114.554 0.008 0.000 2.893 209 T HA 0.746 5.090 4.350 -0.009 0.000 0.291 209 T C -0.898 173.797 174.700 -0.008 0.000 1.028 209 T CA -0.957 61.150 62.100 0.012 0.000 0.995 209 T CB 2.528 71.418 68.868 0.036 0.000 1.051 209 T HN 0.315 nan 8.240 nan 0.000 0.470 210 K N 2.260 122.644 120.400 -0.027 0.000 2.601 210 K HA 0.595 4.909 4.320 -0.009 0.000 0.249 210 K C -1.730 174.835 176.600 -0.058 0.000 0.966 210 K CA -0.702 55.556 56.287 -0.049 0.000 0.827 210 K CB 1.805 34.276 32.500 -0.048 0.000 1.178 210 K HN 0.577 nan 8.250 nan 0.000 0.437 211 V N 3.574 123.438 119.914 -0.082 0.000 2.483 211 V HA 0.369 4.484 4.120 -0.009 0.000 0.295 211 V C -0.628 175.402 176.094 -0.107 0.000 1.035 211 V CA -0.698 61.549 62.300 -0.088 0.000 0.896 211 V CB 1.777 33.537 31.823 -0.105 0.000 0.986 211 V HN 0.778 nan 8.190 nan 0.000 0.447 212 D N 3.631 123.980 120.400 -0.085 0.000 2.278 212 D HA 0.451 5.085 4.640 -0.009 0.000 0.245 212 D C -0.562 175.695 176.300 -0.073 0.000 1.052 212 D CA -0.632 53.313 54.000 -0.091 0.000 0.834 212 D CB 2.521 43.286 40.800 -0.058 0.000 1.194 212 D HN 0.294 nan 8.370 nan 0.000 0.481 213 K N 1.896 122.240 120.400 -0.092 0.000 2.535 213 K HA 0.179 4.493 4.320 -0.009 0.000 0.253 213 K C -0.684 175.920 176.600 0.006 0.000 0.953 213 K CA -0.702 55.562 56.287 -0.040 0.000 0.863 213 K CB 1.095 33.563 32.500 -0.053 0.000 1.111 213 K HN 0.164 nan 8.250 nan 0.000 0.431 214 K N 5.187 125.620 120.400 0.055 0.000 2.350 214 K HA 0.198 4.513 4.320 -0.009 0.000 0.279 214 K C -0.321 176.380 176.600 0.168 0.000 1.027 214 K CA -0.467 55.889 56.287 0.115 0.000 0.969 214 K CB 0.489 33.055 32.500 0.109 0.000 0.954 214 K HN 0.514 nan 8.250 nan 0.000 0.474 215 I N 5.436 126.155 120.570 0.249 0.000 2.312 215 I HA 0.168 4.332 4.170 -0.009 0.000 0.291 215 I C -0.111 176.286 176.117 0.465 0.000 1.031 215 I CA -0.516 60.960 61.300 0.293 0.000 1.293 215 I CB 0.828 38.947 38.000 0.198 0.000 1.403 215 I HN 0.324 nan 8.210 nan 0.000 0.484 216 V N 8.402 128.538 119.914 0.370 0.000 2.769 216 V HA 0.420 4.535 4.120 -0.009 0.000 0.312 216 V C -2.159 174.154 176.094 0.365 0.000 1.061 216 V CA -1.954 60.547 62.300 0.336 0.000 0.931 216 V CB 2.140 34.066 31.823 0.171 0.000 1.010 216 V HN 0.567 nan 8.190 nan 0.000 0.433 217 P HA 0.394 nan 4.420 nan 0.000 0.264 217 P C -0.170 177.237 177.300 0.179 0.000 1.179 217 P CA 0.642 63.907 63.100 0.275 0.000 0.763 217 P CB 0.294 32.049 31.700 0.092 0.000 0.806 218 R N 0.000 120.599 120.500 0.166 0.000 2.786 218 R HA 0.000 4.334 4.340 -0.009 0.000 0.208 218 R CA 0.000 56.168 56.100 0.113 0.000 0.921 218 R CB 0.000 30.370 30.300 0.117 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535