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 3eo1_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGYTFS SNVISWVRQA PGQGLEWMGG DATA SEQUENCE VIPIVDIANY AQRFKGRVTI TADESTSTTY MELSSLRSED TAVYYcASTL DATA SEQUENCE GLVLDAMDYW GQGTLVTVSS ASTKGPSVFP LAPCXXXXSE STAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTKT DATA SEQUENCE YTcNVDHKPS NTKVDKRVES 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 0.000 175.829 176.000 -0.284 0.000 1.003 1 Q CA 0.000 55.731 55.803 -0.121 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 2 V N 3.866 123.439 119.914 -0.568 0.000 2.617 2 V HA 0.145 4.265 4.120 0.000 0.000 0.304 2 V C 0.096 175.890 176.094 -0.499 0.000 1.040 2 V CA 0.536 62.524 62.300 -0.521 0.000 1.149 2 V CB 0.807 32.267 31.823 -0.604 0.000 0.914 2 V HN 0.232 nan 8.190 nan 0.000 0.487 3 Q N 4.716 124.376 119.800 -0.232 0.000 2.312 3 Q HA 0.629 4.969 4.340 0.000 0.000 0.263 3 Q C -0.868 175.079 176.000 -0.088 0.000 0.995 3 Q CA -0.444 55.274 55.803 -0.142 0.000 0.853 3 Q CB 2.401 31.090 28.738 -0.082 0.000 1.300 3 Q HN 0.624 nan 8.270 nan 0.000 0.448 4 L N 1.814 123.013 121.223 -0.040 0.000 2.349 4 L HA 0.585 4.925 4.340 0.000 0.000 0.278 4 L C -0.640 176.241 176.870 0.018 0.000 0.996 4 L CA -0.978 53.853 54.840 -0.013 0.000 0.825 4 L CB 1.952 44.016 42.059 0.009 0.000 1.243 4 L HN 0.191 nan 8.230 nan 0.000 0.412 5 V N 3.471 123.390 119.914 0.008 0.000 2.349 5 V HA 0.291 4.411 4.120 0.000 0.000 0.284 5 V C -0.088 176.040 176.094 0.056 0.000 1.014 5 V CA -0.607 61.712 62.300 0.032 0.000 0.826 5 V CB 1.485 33.316 31.823 0.013 0.000 1.009 5 V HN 0.768 nan 8.190 nan 0.000 0.431 6 Q N 1.968 121.823 119.800 0.093 0.000 2.317 6 Q HA 0.489 4.829 4.340 0.000 0.000 0.229 6 Q C 0.737 176.805 176.000 0.112 0.000 0.984 6 Q CA -0.424 55.463 55.803 0.140 0.000 0.911 6 Q CB 1.035 29.888 28.738 0.190 0.000 1.217 6 Q HN 0.844 nan 8.270 nan 0.000 0.501 7 S N -0.127 115.647 115.700 0.124 0.000 2.598 7 S HA 0.307 4.777 4.470 0.000 0.000 0.256 7 S C 0.528 175.159 174.600 0.052 0.000 1.350 7 S CA -0.521 57.723 58.200 0.074 0.000 0.984 7 S CB 0.240 63.475 63.200 0.059 0.000 0.930 7 S HN 0.695 nan 8.310 nan 0.000 0.577 8 G N -0.573 108.241 108.800 0.024 0.000 2.562 8 G HA2 0.553 4.513 3.960 0.000 0.000 0.275 8 G HA3 0.553 4.513 3.960 0.000 0.000 0.275 8 G C 0.231 175.130 174.900 -0.001 0.000 1.196 8 G CA -0.586 44.521 45.100 0.012 0.000 0.908 8 G HN 1.184 nan 8.290 nan 0.000 0.524 9 A N -0.280 122.535 122.820 -0.008 0.000 2.475 9 A HA 0.492 4.812 4.320 0.000 0.000 0.239 9 A C 0.330 177.893 177.584 -0.034 0.000 1.087 9 A CA 0.411 52.435 52.037 -0.021 0.000 0.779 9 A CB 0.173 19.156 19.000 -0.029 0.000 1.036 9 A HN 0.667 nan 8.150 nan 0.000 0.506 10 E N -0.785 119.391 120.200 -0.041 0.000 2.366 10 E HA 0.496 4.846 4.350 0.000 0.000 0.278 10 E C -1.746 174.837 176.600 -0.029 0.000 0.923 10 E CA -0.741 55.633 56.400 -0.043 0.000 0.761 10 E CB 2.329 31.992 29.700 -0.061 0.000 1.231 10 E HN 0.371 nan 8.360 nan 0.000 0.443 11 V N 2.928 122.837 119.914 -0.009 0.000 2.513 11 V HA 0.492 4.612 4.120 0.000 0.000 0.299 11 V C -0.256 175.871 176.094 0.056 0.000 1.035 11 V CA -0.634 61.694 62.300 0.046 0.000 0.889 11 V CB 1.495 33.362 31.823 0.073 0.000 0.988 11 V HN 0.501 nan 8.190 nan 0.000 0.440 12 K N 2.937 123.381 120.400 0.072 0.000 2.482 12 K HA 0.583 4.903 4.320 0.000 0.000 0.257 12 K C -1.124 175.502 176.600 0.044 0.000 0.969 12 K CA -1.045 55.263 56.287 0.035 0.000 0.842 12 K CB 2.346 34.839 32.500 -0.012 0.000 1.359 12 K HN 0.368 nan 8.250 nan 0.000 0.441 13 K N 1.773 122.181 120.400 0.014 0.000 2.172 13 K HA 0.386 4.706 4.320 0.000 0.000 0.276 13 K C -2.436 174.160 176.600 -0.007 0.000 1.013 13 K CA -2.138 54.149 56.287 -0.000 0.000 0.913 13 K CB 0.668 33.162 32.500 -0.011 0.000 1.055 13 K HN 0.245 nan 8.250 nan 0.000 0.461 14 P HA -0.095 nan 4.420 nan 0.000 0.267 14 P C 0.817 178.109 177.300 -0.014 0.000 1.195 14 P CA 1.069 64.164 63.100 -0.008 0.000 0.773 14 P CB 0.427 32.121 31.700 -0.010 0.000 0.837 15 G N 0.730 109.522 108.800 -0.013 0.000 2.304 15 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 15 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 15 G C 0.628 175.512 174.900 -0.026 0.000 1.014 15 G CA 0.596 45.685 45.100 -0.018 0.000 0.619 15 G HN 0.808 nan 8.290 nan 0.000 0.525 16 S N -0.309 115.373 115.700 -0.030 0.000 2.607 16 S HA 0.781 5.251 4.470 0.000 0.000 0.272 16 S C 0.294 174.860 174.600 -0.055 0.000 1.166 16 S CA 0.754 58.930 58.200 -0.040 0.000 1.021 16 S CB 1.665 64.843 63.200 -0.038 0.000 1.113 16 S HN 2.039 nan 8.310 nan 0.000 0.531 17 S N -0.958 114.699 115.700 -0.071 0.000 2.541 17 S HA 0.639 5.109 4.470 0.000 0.000 0.280 17 S C -0.945 173.582 174.600 -0.122 0.000 1.112 17 S CA -0.680 57.461 58.200 -0.099 0.000 0.925 17 S CB 1.253 64.393 63.200 -0.100 0.000 1.067 17 S HN 1.402 nan 8.310 nan 0.000 0.479 18 V N 2.256 122.071 119.914 -0.165 0.000 2.667 18 V HA 0.773 4.893 4.120 0.000 0.000 0.308 18 V C -0.790 175.164 176.094 -0.234 0.000 1.048 18 V CA -0.724 61.460 62.300 -0.194 0.000 0.928 18 V CB 1.669 33.352 31.823 -0.233 0.000 1.004 18 V HN 1.099 nan 8.190 nan 0.000 0.444 19 K N 5.483 125.753 120.400 -0.216 0.000 2.575 19 K HA 0.594 4.914 4.320 0.000 0.000 0.236 19 K C -1.404 175.076 176.600 -0.200 0.000 0.976 19 K CA -0.537 55.613 56.287 -0.229 0.000 0.985 19 K CB 1.542 33.907 32.500 -0.225 0.000 1.198 19 K HN 0.635 nan 8.250 nan 0.000 0.464 20 V N 2.081 121.858 119.914 -0.228 0.000 2.904 20 V HA 0.436 4.556 4.120 0.000 0.000 0.305 20 V C 0.148 176.286 176.094 0.073 0.000 1.067 20 V CA -0.558 61.681 62.300 -0.103 0.000 1.044 20 V CB 1.455 33.195 31.823 -0.139 0.000 1.050 20 V HN 0.909 nan 8.190 nan 0.000 0.475 21 S N 1.096 116.955 115.700 0.264 0.000 2.569 21 S HA 0.615 5.085 4.470 0.000 0.000 0.280 21 S C -1.081 173.768 174.600 0.415 0.000 1.111 21 S CA -0.723 57.749 58.200 0.454 0.000 0.887 21 S CB 1.674 65.168 63.200 0.490 0.000 1.095 21 S HN 0.815 nan 8.310 nan 0.000 0.476 22 c N 1.967 120.769 118.600 0.336 0.000 2.369 22 c HA 0.797 5.367 4.570 0.000 0.000 0.322 22 c C -0.501 173.584 174.090 -0.008 0.000 1.258 22 c CA -0.483 55.921 56.329 0.124 0.000 1.487 22 c CB 0.853 43.349 42.510 -0.023 0.000 2.165 22 c HN 1.023 nan 8.230 nan 0.000 0.483 23 K N 3.782 124.165 120.400 -0.028 0.000 2.253 23 K HA 0.710 5.030 4.320 0.000 0.000 0.277 23 K C -0.384 176.142 176.600 -0.123 0.000 1.053 23 K CA 0.025 56.255 56.287 -0.096 0.000 0.892 23 K CB 0.901 33.369 32.500 -0.054 0.000 1.102 23 K HN 0.769 nan 8.250 nan 0.000 0.469 24 A N 3.221 125.914 122.820 -0.212 0.000 2.305 24 A HA 0.377 4.697 4.320 0.000 0.000 0.322 24 A C -0.319 177.166 177.584 -0.165 0.000 1.187 24 A CA -0.694 51.252 52.037 -0.151 0.000 0.825 24 A CB 0.827 19.768 19.000 -0.098 0.000 1.164 24 A HN 0.734 nan 8.150 nan 0.000 0.498 25 S N 2.132 117.756 115.700 -0.126 0.000 3.864 25 S HA 0.321 4.791 4.470 0.000 0.000 0.202 25 S C 1.748 176.162 174.600 -0.311 0.000 1.402 25 S CA 0.532 58.626 58.200 -0.177 0.000 1.072 25 S CB -0.864 62.271 63.200 -0.109 0.000 1.383 25 S HN 1.746 nan 8.310 nan 0.000 0.458 26 G N 2.089 110.714 108.800 -0.291 0.000 3.713 26 G HA2 -0.446 3.514 3.960 0.000 0.000 0.224 26 G HA3 -0.446 3.514 3.960 0.000 0.000 0.224 26 G C 0.715 175.489 174.900 -0.211 0.000 1.745 26 G CA 1.476 46.381 45.100 -0.325 0.000 1.826 26 G HN 0.706 nan 8.290 nan 0.000 0.779 27 Y N 2.174 122.500 120.300 0.044 0.000 2.680 27 Y HA 0.255 4.805 4.550 0.000 0.000 0.303 27 Y C 2.665 178.592 175.900 0.045 0.000 1.166 27 Y CA 1.608 59.731 58.100 0.038 0.000 1.344 27 Y CB -0.532 37.940 38.460 0.019 0.000 1.002 27 Y HN 0.596 nan 8.280 nan 0.000 0.537 28 T N -6.685 107.955 114.554 0.144 0.000 3.186 28 T HA 0.059 4.409 4.350 0.000 0.000 0.292 28 T C 1.059 175.828 174.700 0.116 0.000 0.915 28 T CA -0.235 61.937 62.100 0.120 0.000 0.902 28 T CB -1.008 67.930 68.868 0.116 0.000 1.192 28 T HN 0.135 nan 8.240 nan 0.000 0.563 29 F N 2.674 122.607 119.950 -0.028 0.000 2.163 29 F HA 0.247 4.774 4.527 0.000 0.000 0.297 29 F C 2.299 178.083 175.800 -0.026 0.000 1.094 29 F CA 1.138 59.113 58.000 -0.041 0.000 1.290 29 F CB -0.362 38.598 39.000 -0.068 0.000 1.017 29 F HN 0.249 nan 8.300 nan 0.000 0.483 30 S N -0.808 114.785 115.700 -0.177 0.000 2.481 30 S HA -0.093 4.377 4.470 0.000 0.000 0.231 30 S C 1.679 176.162 174.600 -0.195 0.000 0.996 30 S CA 1.064 59.106 58.200 -0.262 0.000 0.942 30 S CB -0.692 62.464 63.200 -0.074 0.000 0.768 30 S HN 0.502 nan 8.310 nan 0.000 0.520 31 S N -0.169 115.461 115.700 -0.118 0.000 2.602 31 S HA 0.402 4.872 4.470 0.000 0.000 0.240 31 S C -0.156 174.399 174.600 -0.075 0.000 0.992 31 S CA -0.790 57.364 58.200 -0.075 0.000 0.971 31 S CB -0.320 62.869 63.200 -0.019 0.000 0.855 31 S HN 0.458 nan 8.310 nan 0.000 0.481 32 N N 1.172 119.800 118.700 -0.120 0.000 2.352 32 N HA 0.480 5.220 4.740 0.000 0.000 0.291 32 N C -0.909 174.526 175.510 -0.125 0.000 1.040 32 N CA -0.899 52.099 53.050 -0.086 0.000 0.864 32 N CB 2.625 41.099 38.487 -0.022 0.000 1.440 32 N HN 0.190 nan 8.380 nan 0.000 0.483 33 V N 0.504 120.363 119.914 -0.091 0.000 2.775 33 V HA 0.515 4.635 4.120 0.000 0.000 0.299 33 V C 0.177 176.233 176.094 -0.064 0.000 1.062 33 V CA -0.254 61.999 62.300 -0.078 0.000 1.063 33 V CB 0.649 32.444 31.823 -0.047 0.000 0.994 33 V HN 0.518 nan 8.190 nan 0.000 0.483 34 I N 2.615 123.160 120.570 -0.042 0.000 2.465 34 I HA 0.466 4.636 4.170 0.000 0.000 0.291 34 I C 0.196 176.291 176.117 -0.037 0.000 1.014 34 I CA 0.001 61.256 61.300 -0.074 0.000 1.093 34 I CB 2.120 40.074 38.000 -0.076 0.000 1.267 34 I HN 0.754 nan 8.210 nan 0.000 0.431 35 S N 3.905 119.550 115.700 -0.092 0.000 2.690 35 S HA 0.556 5.026 4.470 0.000 0.000 0.291 35 S C -1.513 173.000 174.600 -0.145 0.000 1.138 35 S CA -0.475 57.755 58.200 0.049 0.000 1.013 35 S CB 1.256 64.596 63.200 0.233 0.000 1.053 35 S HN 0.416 nan 8.310 nan 0.000 0.539 36 W N 0.894 122.170 121.300 -0.040 0.000 2.715 36 W HA 0.610 5.270 4.660 0.000 0.000 0.331 36 W C -1.371 175.136 176.519 -0.019 0.000 1.031 36 W CA -0.509 56.832 57.345 -0.007 0.000 1.237 36 W CB 1.393 30.844 29.460 -0.015 0.000 1.378 36 W HN 0.280 nan 8.180 nan 0.000 0.454 37 V N 4.561 124.688 119.914 0.354 0.000 2.588 37 V HA 0.576 4.696 4.120 0.000 0.000 0.304 37 V C -0.058 176.238 176.094 0.337 0.000 1.042 37 V CA -1.217 61.291 62.300 0.347 0.000 0.877 37 V CB 1.604 33.707 31.823 0.466 0.000 0.996 37 V HN 0.568 nan 8.190 nan 0.000 0.425 38 R N 3.433 123.991 120.500 0.097 0.000 2.758 38 R HA 0.815 5.155 4.340 0.000 0.000 0.265 38 R C -0.818 175.468 176.300 -0.024 0.000 1.016 38 R CA -0.841 55.138 56.100 -0.202 0.000 1.040 38 R CB 2.002 31.765 30.300 -0.896 0.000 1.152 38 R HN 0.651 nan 8.270 nan 0.000 0.503 39 Q N 1.333 121.094 119.800 -0.065 0.000 2.269 39 Q HA 0.442 4.782 4.340 0.000 0.000 0.263 39 Q C -1.496 174.506 176.000 0.005 0.000 0.983 39 Q CA -0.631 55.202 55.803 0.048 0.000 0.777 39 Q CB 2.241 31.090 28.738 0.184 0.000 1.273 39 Q HN 0.859 nan 8.270 nan 0.000 0.440 40 A N 4.553 127.388 122.820 0.025 0.000 2.351 40 A HA 0.542 4.862 4.320 0.000 0.000 0.257 40 A C -2.317 175.300 177.584 0.055 0.000 1.087 40 A CA -1.278 50.784 52.037 0.042 0.000 0.798 40 A CB -0.060 18.973 19.000 0.056 0.000 1.033 40 A HN 0.573 nan 8.150 nan 0.000 0.488 41 P HA 0.147 nan 4.420 nan 0.000 0.253 41 P C 0.817 178.153 177.300 0.061 0.000 1.170 41 P CA 2.192 65.330 63.100 0.064 0.000 0.806 41 P CB 0.037 31.784 31.700 0.079 0.000 0.775 42 G N 1.873 110.707 108.800 0.056 0.000 2.273 42 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 42 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 42 G C -0.028 174.902 174.900 0.049 0.000 1.047 42 G CA -0.255 44.875 45.100 0.051 0.000 0.869 42 G HN 0.482 nan 8.290 nan 0.000 0.502 43 Q N -1.069 118.763 119.800 0.053 0.000 2.668 43 Q HA 0.722 5.062 4.340 0.000 0.000 0.298 43 Q C 0.715 176.751 176.000 0.059 0.000 1.071 43 Q CA -0.207 55.629 55.803 0.054 0.000 0.789 43 Q CB 0.894 29.667 28.738 0.058 0.000 1.497 43 Q HN 0.578 nan 8.270 nan 0.000 0.460 44 G N -0.034 108.804 108.800 0.063 0.000 2.580 44 G HA2 0.513 4.473 3.960 0.000 0.000 0.278 44 G HA3 0.513 4.473 3.960 0.000 0.000 0.278 44 G C -0.383 174.574 174.900 0.096 0.000 1.212 44 G CA -0.593 44.549 45.100 0.071 0.000 0.939 44 G HN 0.316 nan 8.290 nan 0.000 0.513 45 L N 0.063 121.354 121.223 0.114 0.000 2.397 45 L HA 0.320 4.660 4.340 0.000 0.000 0.271 45 L C 0.302 177.287 176.870 0.192 0.000 1.148 45 L CA 0.100 55.038 54.840 0.164 0.000 0.825 45 L CB 0.827 42.998 42.059 0.187 0.000 1.117 45 L HN 0.485 nan 8.230 nan 0.000 0.456 46 E N 1.942 122.276 120.200 0.223 0.000 2.218 46 E HA 0.122 4.472 4.350 0.000 0.000 0.263 46 E C -1.523 175.285 176.600 0.347 0.000 0.879 46 E CA -0.664 55.896 56.400 0.268 0.000 0.762 46 E CB 1.817 31.665 29.700 0.247 0.000 1.166 46 E HN 0.424 nan 8.360 nan 0.000 0.415 47 W N 5.749 127.177 121.300 0.212 0.000 2.304 47 W HA 0.128 4.788 4.660 0.000 0.000 0.313 47 W C 0.311 177.019 176.519 0.315 0.000 1.323 47 W CA 0.030 57.508 57.345 0.222 0.000 1.223 47 W CB 0.528 30.083 29.460 0.159 0.000 1.237 47 W HN 0.666 nan 8.180 nan 0.000 0.535 48 M N 4.975 124.371 119.600 -0.341 0.000 2.466 48 M HA 0.316 4.796 4.480 0.000 0.000 0.265 48 M C 1.081 177.002 176.300 -0.631 0.000 1.122 48 M CA 1.113 56.278 55.300 -0.224 0.000 1.157 48 M CB -0.051 32.389 32.600 -0.266 0.000 1.352 48 M HN 0.616 nan 8.290 nan 0.000 0.464 49 G N -0.697 107.276 108.800 -1.379 0.000 2.352 49 G HA2 0.433 4.393 3.960 0.000 0.000 0.283 49 G HA3 0.433 4.393 3.960 0.000 0.000 0.283 49 G C -1.416 173.239 174.900 -0.408 0.000 1.308 49 G CA -0.489 43.950 45.100 -1.101 0.000 0.892 49 G HN 0.428 nan 8.290 nan 0.000 0.504 50 G N -2.325 106.422 108.800 -0.087 0.000 2.548 50 G HA2 0.837 4.797 3.960 0.000 0.000 0.301 50 G HA3 0.837 4.797 3.960 0.000 0.000 0.301 50 G C -1.781 173.124 174.900 0.008 0.000 1.349 50 G CA 0.429 45.594 45.100 0.109 0.000 0.792 50 G HN 1.962 nan 8.290 nan 0.000 0.481 51 V N -0.480 119.467 119.914 0.055 0.000 3.120 51 V HA 0.661 4.781 4.120 0.000 0.000 0.303 51 V C -1.299 174.791 176.094 -0.007 0.000 1.238 51 V CA -0.905 61.401 62.300 0.010 0.000 1.008 51 V CB 1.986 33.841 31.823 0.054 0.000 1.064 51 V HN 0.752 nan 8.190 nan 0.000 0.434 52 I N 6.163 126.712 120.570 -0.035 0.000 2.336 52 I HA 0.452 4.622 4.170 0.000 0.000 0.292 52 I C -2.284 173.768 176.117 -0.109 0.000 0.991 52 I CA -2.001 59.257 61.300 -0.071 0.000 1.227 52 I CB 1.835 39.801 38.000 -0.057 0.000 1.366 52 I HN 0.474 nan 8.210 nan 0.000 0.466 53 P HA 0.175 nan 4.420 nan 0.000 0.271 53 P C 0.847 178.034 177.300 -0.189 0.000 1.233 53 P CA -0.063 62.848 63.100 -0.315 0.000 0.789 53 P CB 0.449 31.738 31.700 -0.685 0.000 0.951 54 I N -2.104 118.379 120.570 -0.145 0.000 4.473 54 I HA -0.320 3.850 4.170 0.000 0.000 0.062 54 I C 1.610 177.705 176.117 -0.037 0.000 0.603 54 I CA 1.753 63.011 61.300 -0.069 0.000 0.966 54 I CB -2.519 35.436 38.000 -0.077 0.000 0.870 54 I HN 0.123 nan 8.210 nan 0.000 0.168 55 V N 1.281 121.168 119.914 -0.045 0.000 2.970 55 V HA -0.076 4.044 4.120 0.000 0.000 0.260 55 V C 0.896 176.983 176.094 -0.012 0.000 1.100 55 V CA 1.669 63.954 62.300 -0.024 0.000 1.122 55 V CB -0.631 31.175 31.823 -0.029 0.000 0.721 55 V HN 0.528 nan 8.190 nan 0.000 0.483 56 D N 1.098 121.488 120.400 -0.015 0.000 2.689 56 D HA -0.187 4.453 4.640 0.000 0.000 0.237 56 D C -0.075 176.231 176.300 0.010 0.000 1.148 56 D CA 1.005 55.009 54.000 0.006 0.000 0.656 56 D CB -0.652 40.163 40.800 0.026 0.000 1.050 56 D HN 0.687 nan 8.370 nan 0.000 0.426 57 I N -2.724 117.842 120.570 -0.007 0.000 2.362 57 I HA 0.724 4.894 4.170 0.000 0.000 0.289 57 I C -0.100 175.996 176.117 -0.036 0.000 0.994 57 I CA -0.838 60.457 61.300 -0.009 0.000 1.158 57 I CB 2.060 40.055 38.000 -0.008 0.000 1.315 57 I HN -0.037 nan 8.210 nan 0.000 0.451 58 A N 5.685 128.461 122.820 -0.074 0.000 2.384 58 A HA 0.801 5.121 4.320 0.000 0.000 0.312 58 A C -0.961 176.419 177.584 -0.342 0.000 1.113 58 A CA -0.828 51.083 52.037 -0.211 0.000 0.779 58 A CB 1.396 20.231 19.000 -0.275 0.000 1.307 58 A HN 0.878 nan 8.150 nan 0.000 0.436 59 N N 0.165 118.614 118.700 -0.418 0.000 2.225 59 N HA 0.604 5.344 4.740 0.000 0.000 0.298 59 N C -1.855 173.390 175.510 -0.442 0.000 1.076 59 N CA -0.279 52.601 53.050 -0.283 0.000 0.792 59 N CB 1.417 39.920 38.487 0.025 0.000 1.498 59 N HN 0.504 nan 8.380 nan 0.000 0.474 60 Y N -0.224 120.143 120.300 0.111 0.000 2.562 60 Y HA 0.657 5.207 4.550 0.000 0.000 0.343 60 Y C 0.434 176.393 175.900 0.098 0.000 1.025 60 Y CA -1.329 56.771 58.100 0.000 0.000 1.082 60 Y CB 1.451 39.925 38.460 0.023 0.000 1.264 60 Y HN 0.727 nan 8.280 nan 0.000 0.478 61 A N 1.733 124.651 122.820 0.163 0.000 2.511 61 A HA 0.050 4.370 4.320 0.000 0.000 0.242 61 A C 1.300 179.012 177.584 0.214 0.000 1.069 61 A CA -0.387 51.845 52.037 0.325 0.000 0.763 61 A CB 0.423 19.602 19.000 0.298 0.000 1.001 61 A HN 0.897 nan 8.150 nan 0.000 0.498 62 Q N 1.224 121.126 119.800 0.170 0.000 2.173 62 Q HA -0.247 4.093 4.340 0.000 0.000 0.208 62 Q C 2.109 178.099 176.000 -0.017 0.000 0.989 62 Q CA 2.154 58.008 55.803 0.086 0.000 0.872 62 Q CB -0.260 28.518 28.738 0.066 0.000 0.909 62 Q HN 0.892 nan 8.270 nan 0.000 0.420 63 R N -0.683 119.730 120.500 -0.144 0.000 2.133 63 R HA -0.156 4.184 4.340 0.000 0.000 0.247 63 R C 0.953 176.958 176.300 -0.493 0.000 1.151 63 R CA 1.500 57.354 56.100 -0.409 0.000 0.971 63 R CB -0.109 29.766 30.300 -0.709 0.000 0.866 63 R HN 0.202 nan 8.270 nan 0.000 0.447 64 F N -0.499 119.464 119.950 0.021 0.000 2.708 64 F HA 0.269 4.796 4.527 0.000 0.000 0.300 64 F C 1.276 177.037 175.800 -0.066 0.000 1.118 64 F CA -0.649 57.332 58.000 -0.031 0.000 1.307 64 F CB 0.595 39.563 39.000 -0.053 0.000 0.986 64 F HN -0.177 nan 8.300 nan 0.000 0.522 65 K N 1.203 121.661 120.400 0.096 0.000 2.366 65 K HA -0.117 4.203 4.320 0.000 0.000 0.202 65 K C 1.814 178.416 176.600 0.002 0.000 1.045 65 K CA 1.384 57.718 56.287 0.079 0.000 0.934 65 K CB -0.494 32.051 32.500 0.075 0.000 0.746 65 K HN 0.376 nan 8.250 nan 0.000 0.470 66 G N -1.090 107.702 108.800 -0.014 0.000 3.342 66 G HA2 0.060 4.020 3.960 0.000 0.000 0.252 66 G HA3 0.060 4.020 3.960 0.000 0.000 0.252 66 G C 0.627 175.485 174.900 -0.070 0.000 1.011 66 G CA -0.238 44.836 45.100 -0.043 0.000 0.869 66 G HN 0.346 nan 8.290 nan 0.000 0.514 67 R N -0.726 119.728 120.500 -0.076 0.000 2.544 67 R HA 0.400 4.740 4.340 0.000 0.000 0.303 67 R C -0.271 175.927 176.300 -0.169 0.000 0.939 67 R CA -0.156 55.891 56.100 -0.089 0.000 1.102 67 R CB 0.642 30.930 30.300 -0.020 0.000 1.440 67 R HN 0.078 nan 8.270 nan 0.000 0.532 68 V N 1.259 121.011 119.914 -0.271 0.000 2.834 68 V HA 0.484 4.604 4.120 0.000 0.000 0.313 68 V C -0.235 175.515 176.094 -0.574 0.000 1.060 68 V CA -0.244 61.824 62.300 -0.386 0.000 0.989 68 V CB 1.951 33.544 31.823 -0.384 0.000 1.041 68 V HN 0.165 nan 8.190 nan 0.000 0.459 69 T N 4.274 118.611 114.554 -0.363 0.000 3.293 69 T HA 0.528 4.878 4.350 0.000 0.000 0.320 69 T C -0.843 173.877 174.700 0.033 0.000 0.995 69 T CA -0.147 61.845 62.100 -0.180 0.000 1.041 69 T CB 0.596 69.391 68.868 -0.123 0.000 1.058 69 T HN 0.381 nan 8.240 nan 0.000 0.453 70 I N 3.861 124.630 120.570 0.331 0.000 2.378 70 I HA 0.628 4.798 4.170 0.000 0.000 0.291 70 I C 0.634 176.873 176.117 0.204 0.000 0.992 70 I CA -0.615 60.810 61.300 0.208 0.000 1.154 70 I CB 1.921 40.076 38.000 0.258 0.000 1.315 70 I HN 0.652 nan 8.210 nan 0.000 0.448 71 T N 2.469 117.129 114.554 0.176 0.000 2.838 71 T HA 0.909 5.259 4.350 0.000 0.000 0.292 71 T C -0.897 173.879 174.700 0.127 0.000 1.113 71 T CA -0.845 61.344 62.100 0.147 0.000 1.008 71 T CB 2.209 71.163 68.868 0.143 0.000 1.259 71 T HN 0.707 nan 8.240 nan 0.000 0.520 72 A N 0.528 123.414 122.820 0.111 0.000 2.498 72 A HA 0.765 5.085 4.320 0.000 0.000 0.298 72 A C -1.574 176.073 177.584 0.104 0.000 1.075 72 A CA -0.643 51.486 52.037 0.153 0.000 0.714 72 A CB 1.893 21.073 19.000 0.300 0.000 1.299 72 A HN 0.841 nan 8.150 nan 0.000 0.407 73 D N 0.779 121.208 120.400 0.048 0.000 2.402 73 D HA 0.398 5.038 4.640 0.000 0.000 0.252 73 D C 0.419 176.752 176.300 0.056 0.000 1.294 73 D CA -0.234 53.780 54.000 0.024 0.000 0.948 73 D CB 1.354 42.118 40.800 -0.061 0.000 1.202 73 D HN 0.451 nan 8.370 nan 0.000 0.561 74 E N 0.612 120.950 120.200 0.229 0.000 2.110 74 E HA -0.169 4.181 4.350 0.000 0.000 0.193 74 E C 1.964 178.605 176.600 0.069 0.000 0.988 74 E CA 1.422 58.003 56.400 0.302 0.000 0.804 74 E CB 0.027 29.872 29.700 0.242 0.000 0.745 74 E HN 0.522 nan 8.360 nan 0.000 0.458 75 S N 0.621 116.341 115.700 0.034 0.000 2.354 75 S HA -0.250 4.220 4.470 0.000 0.000 0.219 75 S C 2.286 176.857 174.600 -0.049 0.000 1.035 75 S CA 1.946 60.147 58.200 0.002 0.000 1.037 75 S CB -1.456 61.752 63.200 0.014 0.000 0.956 75 S HN 0.448 nan 8.310 nan 0.000 0.428 76 T N -1.248 113.265 114.554 -0.068 0.000 3.098 76 T HA 0.086 4.436 4.350 0.000 0.000 0.266 76 T C 1.029 175.590 174.700 -0.231 0.000 1.145 76 T CA 1.092 63.131 62.100 -0.100 0.000 1.092 76 T CB -0.926 67.912 68.868 -0.049 0.000 0.908 76 T HN 0.814 nan 8.240 nan 0.000 0.526 77 S N 1.161 116.664 115.700 -0.328 0.000 3.614 77 S HA -0.170 4.300 4.470 0.000 0.000 0.360 77 S C 0.274 174.278 174.600 -0.993 0.000 1.023 77 S CA 0.927 58.729 58.200 -0.663 0.000 1.114 77 S CB -2.098 60.874 63.200 -0.380 0.000 0.907 77 S HN 1.336 nan 8.310 nan 0.000 0.470 78 T N -1.532 112.496 114.554 -0.877 0.000 2.883 78 T HA 0.698 5.048 4.350 0.000 0.000 0.296 78 T C -0.456 173.876 174.700 -0.614 0.000 1.117 78 T CA -0.069 61.619 62.100 -0.687 0.000 1.006 78 T CB 2.037 70.680 68.868 -0.376 0.000 1.191 78 T HN 0.392 nan 8.240 nan 0.000 0.508 79 T N 1.155 115.518 114.554 -0.320 0.000 2.824 79 T HA 0.605 4.955 4.350 0.000 0.000 0.282 79 T C -1.729 172.995 174.700 0.041 0.000 0.993 79 T CA -0.570 61.483 62.100 -0.079 0.000 0.967 79 T CB 0.347 69.382 68.868 0.279 0.000 0.960 79 T HN 0.501 nan 8.240 nan 0.000 0.441 80 Y N 4.158 124.580 120.300 0.204 0.000 2.328 80 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 80 Y C 0.501 176.337 175.900 -0.107 0.000 1.008 80 Y CA -1.657 56.483 58.100 0.067 0.000 1.129 80 Y CB 1.479 39.940 38.460 0.002 0.000 1.185 80 Y HN 0.413 nan 8.280 nan 0.000 0.476 81 M N 4.482 123.905 119.600 -0.295 0.000 2.131 81 M HA 0.231 4.711 4.480 0.000 0.000 0.345 81 M C -0.887 175.116 176.300 -0.495 0.000 1.060 81 M CA -0.147 54.693 55.300 -0.766 0.000 1.011 81 M CB 0.237 31.576 32.600 -2.102 0.000 1.328 81 M HN 0.862 nan 8.290 nan 0.000 0.396 82 E N 4.496 124.516 120.200 -0.298 0.000 2.081 82 E HA 0.312 4.662 4.350 0.000 0.000 0.281 82 E C -1.709 174.730 176.600 -0.268 0.000 0.986 82 E CA -0.573 55.676 56.400 -0.253 0.000 0.796 82 E CB 1.068 30.672 29.700 -0.161 0.000 1.085 82 E HN 0.632 nan 8.360 nan 0.000 0.398 83 L N 4.778 125.826 121.223 -0.292 0.000 2.298 83 L HA 0.392 4.732 4.340 0.000 0.000 0.284 83 L C -0.603 176.157 176.870 -0.183 0.000 1.013 83 L CA -0.193 54.492 54.840 -0.258 0.000 0.824 83 L CB 1.224 43.094 42.059 -0.315 0.000 1.221 83 L HN 0.546 nan 8.230 nan 0.000 0.418 84 S N 2.340 117.959 115.700 -0.135 0.000 2.767 84 S HA 0.641 5.111 4.470 0.000 0.000 0.300 84 S C 0.472 175.037 174.600 -0.059 0.000 1.123 84 S CA -0.036 58.107 58.200 -0.095 0.000 0.992 84 S CB 1.270 64.419 63.200 -0.086 0.000 1.138 84 S HN 1.354 nan 8.310 nan 0.000 0.550 85 S N -0.542 115.131 115.700 -0.044 0.000 3.641 85 S HA -0.144 4.326 4.470 0.000 0.000 0.346 85 S C 0.022 174.616 174.600 -0.011 0.000 1.074 85 S CA 0.111 58.298 58.200 -0.022 0.000 1.026 85 S CB -2.208 60.985 63.200 -0.012 0.000 0.908 85 S HN 0.689 nan 8.310 nan 0.000 0.479 86 L N 1.267 122.476 121.223 -0.023 0.000 2.593 86 L HA 0.065 4.405 4.340 0.000 0.000 0.287 86 L C 1.184 178.061 176.870 0.011 0.000 1.243 86 L CA 0.821 55.654 54.840 -0.011 0.000 0.890 86 L CB 0.107 42.148 42.059 -0.029 0.000 1.134 86 L HN 0.450 nan 8.230 nan 0.000 0.502 87 R N 1.665 122.185 120.500 0.034 0.000 2.923 87 R HA 0.416 4.756 4.340 0.000 0.000 0.252 87 R C 0.784 177.115 176.300 0.051 0.000 1.130 87 R CA -0.849 55.276 56.100 0.040 0.000 1.043 87 R CB 1.061 31.393 30.300 0.054 0.000 1.205 87 R HN 0.443 nan 8.270 nan 0.000 0.495 88 S N 0.921 116.648 115.700 0.045 0.000 2.383 88 S HA -0.129 4.341 4.470 0.000 0.000 0.227 88 S C 1.281 175.926 174.600 0.076 0.000 1.026 88 S CA 1.458 59.690 58.200 0.054 0.000 0.981 88 S CB -0.150 63.071 63.200 0.035 0.000 0.818 88 S HN 0.553 nan 8.310 nan 0.000 0.472 89 E N 1.608 121.853 120.200 0.075 0.000 2.209 89 E HA -0.128 4.222 4.350 0.000 0.000 0.196 89 E C 1.252 177.926 176.600 0.123 0.000 0.993 89 E CA 1.070 57.524 56.400 0.090 0.000 0.819 89 E CB -0.222 29.528 29.700 0.083 0.000 0.745 89 E HN 0.377 nan 8.360 nan 0.000 0.477 90 D N 0.478 120.960 120.400 0.137 0.000 2.351 90 D HA -0.066 4.574 4.640 0.000 0.000 0.216 90 D C 0.048 176.489 176.300 0.234 0.000 0.968 90 D CA 0.744 54.861 54.000 0.195 0.000 0.899 90 D CB -0.356 40.537 40.800 0.154 0.000 0.907 90 D HN 0.080 nan 8.370 nan 0.000 0.514 91 T N 1.386 116.041 114.554 0.169 0.000 2.793 91 T HA 0.422 4.772 4.350 0.000 0.000 0.289 91 T C 0.323 175.126 174.700 0.171 0.000 0.956 91 T CA 0.095 62.300 62.100 0.174 0.000 1.177 91 T CB 0.736 69.691 68.868 0.146 0.000 0.897 91 T HN 0.189 nan 8.240 nan 0.000 0.533 92 A N 3.178 126.128 122.820 0.216 0.000 2.410 92 A HA 0.591 4.911 4.320 0.000 0.000 0.300 92 A C -1.272 176.380 177.584 0.114 0.000 1.077 92 A CA -0.838 51.259 52.037 0.100 0.000 0.610 92 A CB 0.667 19.651 19.000 -0.028 0.000 1.371 92 A HN 0.527 nan 8.150 nan 0.000 0.510 93 V N 1.150 121.041 119.914 -0.038 0.000 2.385 93 V HA 0.404 4.524 4.120 0.000 0.000 0.269 93 V C -1.239 174.719 176.094 -0.228 0.000 1.043 93 V CA -0.031 62.194 62.300 -0.126 0.000 0.906 93 V CB 0.206 31.858 31.823 -0.284 0.000 0.995 93 V HN 0.592 nan 8.190 nan 0.000 0.467 94 Y N 4.881 125.088 120.300 -0.156 0.000 2.454 94 Y HA 0.492 5.042 4.550 0.000 0.000 0.345 94 Y C 0.011 175.970 175.900 0.099 0.000 0.970 94 Y CA -0.769 57.350 58.100 0.032 0.000 1.204 94 Y CB 0.406 38.916 38.460 0.083 0.000 1.122 94 Y HN 0.528 nan 8.280 nan 0.000 0.514 95 Y N 1.730 122.273 120.300 0.406 0.000 2.376 95 Y HA 0.469 5.019 4.550 0.000 0.000 0.325 95 Y C 0.296 176.333 175.900 0.228 0.000 1.199 95 Y CA -0.776 57.549 58.100 0.376 0.000 1.206 95 Y CB 1.342 40.106 38.460 0.507 0.000 1.229 95 Y HN 0.605 nan 8.280 nan 0.000 0.480 96 c N 2.780 121.421 118.600 0.068 0.000 2.396 96 c HA 0.967 5.537 4.570 0.000 0.000 0.321 96 c C -0.687 173.162 174.090 -0.402 0.000 1.233 96 c CA -0.318 55.589 56.329 -0.705 0.000 1.440 96 c CB -0.637 41.049 42.510 -1.373 0.000 2.110 96 c HN 0.937 nan 8.230 nan 0.000 0.473 97 A N 4.152 126.635 122.820 -0.562 0.000 2.539 97 A HA 0.886 5.206 4.320 0.000 0.000 0.296 97 A C -0.315 177.004 177.584 -0.441 0.000 1.073 97 A CA -0.080 51.587 52.037 -0.617 0.000 0.700 97 A CB 1.520 19.654 19.000 -1.443 0.000 1.296 97 A HN 1.905 nan 8.150 nan 0.000 0.405 98 S N 0.539 116.060 115.700 -0.298 0.000 2.508 98 S HA 0.654 5.124 4.470 0.000 0.000 0.284 98 S C 0.341 174.822 174.600 -0.198 0.000 1.192 98 S CA 0.223 58.325 58.200 -0.164 0.000 1.070 98 S CB 1.011 64.204 63.200 -0.011 0.000 1.004 98 S HN 1.703 nan 8.310 nan 0.000 0.493 99 T N 1.086 115.551 114.554 -0.148 0.000 2.849 99 T HA 0.358 4.708 4.350 0.000 0.000 0.284 99 T C 1.329 175.957 174.700 -0.119 0.000 1.004 99 T CA -0.893 61.124 62.100 -0.138 0.000 1.021 99 T CB 0.218 69.027 68.868 -0.098 0.000 1.013 99 T HN 0.582 nan 8.240 nan 0.000 0.527 100 L N 1.432 122.583 121.223 -0.120 0.000 2.131 100 L HA 0.146 4.486 4.340 0.000 0.000 0.210 100 L C 2.228 179.053 176.870 -0.075 0.000 1.092 100 L CA 1.870 56.645 54.840 -0.109 0.000 0.759 100 L CB -0.703 41.297 42.059 -0.099 0.000 0.903 100 L HN 1.090 nan 8.230 nan 0.000 0.435 101 G N -1.925 106.835 108.800 -0.067 0.000 4.234 101 G HA2 0.126 4.087 3.960 0.000 0.000 0.206 101 G HA3 0.126 4.087 3.960 0.000 0.000 0.206 101 G C 0.213 175.082 174.900 -0.052 0.000 1.204 101 G CA -0.530 44.539 45.100 -0.053 0.000 0.998 101 G HN 0.004 nan 8.290 nan 0.000 0.417 102 L N 1.400 122.590 121.223 -0.055 0.000 2.475 102 L HA 0.363 4.703 4.340 0.000 0.000 0.253 102 L C 2.116 178.955 176.870 -0.052 0.000 1.198 102 L CA -0.843 53.965 54.840 -0.052 0.000 0.814 102 L CB 0.941 42.967 42.059 -0.055 0.000 1.134 102 L HN -0.058 nan 8.230 nan 0.000 0.478 103 V N 0.636 120.525 119.914 -0.043 0.000 2.392 103 V HA -0.185 3.935 4.120 0.000 0.000 0.249 103 V C 0.636 176.705 176.094 -0.041 0.000 1.059 103 V CA 1.485 63.770 62.300 -0.026 0.000 1.051 103 V CB -0.441 31.372 31.823 -0.015 0.000 0.658 103 V HN 0.385 nan 8.190 nan 0.000 0.455 104 L N 0.699 121.868 121.223 -0.089 0.000 2.433 104 L HA 0.528 4.868 4.340 0.000 0.000 0.256 104 L C -0.512 176.273 176.870 -0.142 0.000 1.063 104 L CA 0.250 54.991 54.840 -0.165 0.000 0.922 104 L CB 0.861 42.786 42.059 -0.224 0.000 1.238 104 L HN 0.113 nan 8.230 nan 0.000 0.466 105 D N 0.378 120.703 120.400 -0.124 0.000 2.758 105 D HA 0.728 5.368 4.640 0.000 0.000 0.262 105 D C -0.549 175.689 176.300 -0.103 0.000 1.113 105 D CA -0.426 53.512 54.000 -0.104 0.000 1.114 105 D CB 2.493 43.240 40.800 -0.088 0.000 1.363 105 D HN 0.318 nan 8.370 nan 0.000 0.617 106 A N 0.029 122.799 122.820 -0.083 0.000 2.257 106 A HA 0.663 4.984 4.320 0.000 0.000 0.289 106 A C -0.369 177.158 177.584 -0.095 0.000 1.095 106 A CA -0.196 51.804 52.037 -0.061 0.000 0.836 106 A CB 0.495 19.471 19.000 -0.040 0.000 1.111 106 A HN 0.490 nan 8.150 nan 0.000 0.497 107 M N 1.203 120.752 119.600 -0.086 0.000 2.190 107 M HA 0.258 4.738 4.480 0.000 0.000 0.312 107 M C -0.374 175.858 176.300 -0.112 0.000 0.990 107 M CA -0.535 54.633 55.300 -0.220 0.000 0.927 107 M CB 2.063 34.362 32.600 -0.502 0.000 1.571 107 M HN 0.833 nan 8.290 nan 0.000 0.427 108 D N 1.425 121.699 120.400 -0.211 0.000 2.380 108 D HA -0.012 4.628 4.640 0.000 0.000 0.212 108 D C -0.240 175.974 176.300 -0.144 0.000 1.021 108 D CA 0.813 54.685 54.000 -0.213 0.000 0.884 108 D CB 0.151 40.669 40.800 -0.470 0.000 1.001 108 D HN 0.518 nan 8.370 nan 0.000 0.506 109 Y N -0.265 120.019 120.300 -0.026 0.000 2.328 109 Y HA 0.402 4.952 4.550 0.000 0.000 0.336 109 Y C -0.490 175.370 175.900 -0.067 0.000 0.960 109 Y CA -1.442 56.674 58.100 0.027 0.000 1.134 109 Y CB 1.115 39.568 38.460 -0.012 0.000 1.166 109 Y HN -0.222 nan 8.280 nan 0.000 0.464 110 W N 0.987 122.364 121.300 0.128 0.000 2.869 110 W HA 0.729 5.389 4.660 0.000 0.000 0.345 110 W C 0.311 176.859 176.519 0.048 0.000 1.191 110 W CA -0.771 56.597 57.345 0.039 0.000 1.104 110 W CB 0.625 30.065 29.460 -0.034 0.000 1.471 110 W HN 0.526 nan 8.180 nan 0.000 0.612 111 G N -0.138 108.891 108.800 0.382 0.000 2.613 111 G HA2 0.317 4.277 3.960 0.000 0.000 0.303 111 G HA3 0.317 4.277 3.960 0.000 0.000 0.303 111 G C 0.363 175.456 174.900 0.322 0.000 1.312 111 G CA -0.420 44.837 45.100 0.263 0.000 1.036 111 G HN 0.432 nan 8.290 nan 0.000 0.513 112 Q N -0.628 119.315 119.800 0.238 0.000 2.172 112 Q HA 0.273 4.613 4.340 0.000 0.000 0.200 112 Q C 0.893 177.073 176.000 0.301 0.000 0.964 112 Q CA 1.270 57.204 55.803 0.219 0.000 0.855 112 Q CB -0.192 28.624 28.738 0.129 0.000 0.918 112 Q HN 1.789 nan 8.270 nan 0.000 0.444 113 G N -0.522 108.427 108.800 0.248 0.000 2.440 113 G HA2 0.002 3.962 3.960 0.000 0.000 0.684 113 G HA3 0.002 3.962 3.960 0.000 0.000 0.684 113 G C -1.165 173.729 174.900 -0.009 0.000 1.309 113 G CA -0.359 44.717 45.100 -0.040 0.000 0.931 113 G HN 0.154 nan 8.290 nan 0.000 0.612 114 T N 0.876 115.396 114.554 -0.057 0.000 3.170 114 T HA 0.467 4.817 4.350 0.000 0.000 0.315 114 T C -0.114 174.602 174.700 0.028 0.000 0.967 114 T CA -0.467 61.651 62.100 0.030 0.000 1.024 114 T CB 1.164 70.094 68.868 0.104 0.000 1.018 114 T HN 0.720 nan 8.240 nan 0.000 0.449 115 L N 4.633 125.858 121.223 0.003 0.000 2.325 115 L HA 0.504 4.844 4.340 0.000 0.000 0.284 115 L C -0.567 176.315 176.870 0.020 0.000 1.089 115 L CA -0.331 54.520 54.840 0.018 0.000 0.836 115 L CB 0.401 42.452 42.059 -0.013 0.000 1.184 115 L HN 0.374 nan 8.230 nan 0.000 0.444 116 V N 4.123 124.073 119.914 0.059 0.000 2.311 116 V HA 0.262 4.382 4.120 0.000 0.000 0.275 116 V C 0.161 176.289 176.094 0.058 0.000 1.022 116 V CA -0.405 61.890 62.300 -0.008 0.000 0.830 116 V CB 1.503 33.221 31.823 -0.174 0.000 1.012 116 V HN 0.706 nan 8.190 nan 0.000 0.452 117 T N 4.904 119.489 114.554 0.051 0.000 2.749 117 T HA 0.440 4.790 4.350 0.000 0.000 0.287 117 T C -0.134 174.646 174.700 0.133 0.000 0.970 117 T CA -0.288 61.878 62.100 0.110 0.000 0.980 117 T CB 1.410 70.344 68.868 0.110 0.000 0.924 117 T HN 0.286 nan 8.240 nan 0.000 0.456 118 V N 3.697 123.689 119.914 0.131 0.000 2.333 118 V HA 0.590 4.710 4.120 0.000 0.000 0.274 118 V C 0.184 176.348 176.094 0.116 0.000 1.028 118 V CA -0.196 62.166 62.300 0.103 0.000 0.851 118 V CB 1.152 33.014 31.823 0.065 0.000 1.000 118 V HN 0.908 nan 8.190 nan 0.000 0.456 119 S N 2.652 118.423 115.700 0.118 0.000 2.588 119 S HA 0.466 4.936 4.470 0.000 0.000 0.275 119 S C 0.098 174.646 174.600 -0.087 0.000 1.130 119 S CA -0.548 57.663 58.200 0.017 0.000 0.855 119 S CB 2.160 65.387 63.200 0.045 0.000 1.116 119 S HN 0.633 nan 8.310 nan 0.000 0.472 120 S N 1.895 117.499 115.700 -0.159 0.000 3.266 120 S HA 0.593 5.063 4.470 0.000 0.000 0.209 120 S C -0.046 174.394 174.600 -0.267 0.000 1.409 120 S CA -0.482 57.626 58.200 -0.153 0.000 1.179 120 S CB -0.034 63.098 63.200 -0.114 0.000 1.218 120 S HN 0.757 nan 8.310 nan 0.000 0.514 121 A N 1.679 124.246 122.820 -0.422 0.000 2.386 121 A HA 0.900 5.220 4.320 0.000 0.000 0.308 121 A C 0.048 177.407 177.584 -0.375 0.000 1.128 121 A CA -0.829 50.816 52.037 -0.653 0.000 0.789 121 A CB 1.276 19.264 19.000 -1.687 0.000 1.325 121 A HN 0.493 nan 8.150 nan 0.000 0.437 122 S N -0.504 115.045 115.700 -0.252 0.000 2.568 122 S HA 0.589 5.059 4.470 0.000 0.000 0.302 122 S C -0.323 174.359 174.600 0.136 0.000 1.082 122 S CA -0.453 57.735 58.200 -0.020 0.000 1.009 122 S CB 1.157 64.347 63.200 -0.018 0.000 1.069 122 S HN 0.678 nan 8.310 nan 0.000 0.500 123 T N 3.353 118.045 114.554 0.230 0.000 2.933 123 T HA 0.216 4.566 4.350 0.000 0.000 0.263 123 T C -0.141 174.702 174.700 0.239 0.000 0.925 123 T CA 0.071 62.354 62.100 0.305 0.000 1.156 123 T CB -0.599 68.363 68.868 0.156 0.000 0.916 123 T HN 0.449 nan 8.240 nan 0.000 0.601 124 K N 2.705 123.281 120.400 0.294 0.000 2.604 124 K HA 0.612 4.932 4.320 0.000 0.000 0.247 124 K C -0.241 176.529 176.600 0.282 0.000 0.956 124 K CA -0.381 56.040 56.287 0.223 0.000 0.896 124 K CB 1.450 34.024 32.500 0.123 0.000 1.131 124 K HN 0.796 nan 8.250 nan 0.000 0.440 125 G N 4.079 113.054 108.800 0.292 0.000 2.320 125 G HA2 0.230 4.190 3.960 0.000 0.000 0.297 125 G HA3 0.230 4.190 3.960 0.000 0.000 0.297 125 G C -3.424 171.592 174.900 0.193 0.000 1.344 125 G CA -0.707 44.527 45.100 0.223 0.000 0.851 125 G HN 0.309 nan 8.290 nan 0.000 0.567 126 P HA 0.576 nan 4.420 nan 0.000 0.295 126 P C -0.841 176.353 177.300 -0.177 0.000 1.319 126 P CA -0.561 62.437 63.100 -0.171 0.000 0.940 126 P CB 2.276 33.680 31.700 -0.493 0.000 1.192 127 S N 0.697 116.271 115.700 -0.210 0.000 2.466 127 S HA 0.264 4.734 4.470 0.000 0.000 0.313 127 S C 0.244 174.423 174.600 -0.702 0.000 1.078 127 S CA -0.504 57.441 58.200 -0.424 0.000 1.115 127 S CB -0.225 62.767 63.200 -0.345 0.000 1.006 127 S HN 0.173 nan 8.310 nan 0.000 0.487 128 V N 5.126 124.687 119.914 -0.588 0.000 2.455 128 V HA 0.349 4.469 4.120 0.000 0.000 0.273 128 V C -0.449 175.320 176.094 -0.541 0.000 1.045 128 V CA -0.024 61.998 62.300 -0.463 0.000 0.976 128 V CB -0.232 31.428 31.823 -0.271 0.000 0.993 128 V HN 0.699 nan 8.190 nan 0.000 0.475 129 F N 6.699 126.640 119.950 -0.015 0.000 2.493 129 F HA 0.499 5.026 4.527 0.000 0.000 0.329 129 F C -2.175 173.629 175.800 0.007 0.000 1.126 129 F CA -2.424 55.574 58.000 -0.003 0.000 0.937 129 F CB 2.553 41.558 39.000 0.009 0.000 1.146 129 F HN 0.319 nan 8.300 nan 0.000 0.442 130 P HA 0.376 nan 4.420 nan 0.000 0.293 130 P C -1.266 176.105 177.300 0.118 0.000 1.313 130 P CA -0.330 62.842 63.100 0.120 0.000 0.787 130 P CB 1.799 33.538 31.700 0.065 0.000 0.910 131 L N 3.254 124.550 121.223 0.122 0.000 2.385 131 L HA 0.781 5.121 4.340 0.000 0.000 0.273 131 L C 0.048 176.976 176.870 0.097 0.000 0.990 131 L CA -0.533 54.364 54.840 0.094 0.000 0.821 131 L CB 2.051 44.163 42.059 0.088 0.000 1.279 131 L HN 0.432 nan 8.230 nan 0.000 0.412 132 A N 3.417 126.279 122.820 0.071 0.000 2.435 132 A HA 1.007 5.327 4.320 0.000 0.000 0.304 132 A C -2.483 175.132 177.584 0.052 0.000 1.064 132 A CA -0.991 51.089 52.037 0.072 0.000 0.727 132 A CB 1.212 20.249 19.000 0.062 0.000 1.284 132 A HN 0.540 nan 8.150 nan 0.000 0.415 133 P HA 0.579 nan 4.420 nan 0.000 0.345 133 P C -0.070 177.249 177.300 0.032 0.000 1.344 133 P CA -0.111 63.014 63.100 0.040 0.000 0.803 133 P CB -0.026 31.701 31.700 0.045 0.000 1.876 140 E N -0.054 120.155 120.200 0.015 0.000 2.502 140 E HA 0.242 4.592 4.350 0.000 0.000 0.206 140 E C 1.004 177.613 176.600 0.016 0.000 0.821 140 E CA 0.798 57.208 56.400 0.017 0.000 1.354 140 E CB 0.054 29.767 29.700 0.021 0.000 1.336 140 E HN 0.232 nan 8.360 nan 0.000 0.675 141 S N 0.101 115.809 115.700 0.015 0.000 1.637 141 S HA -0.233 4.237 4.470 0.000 0.000 0.232 141 S C 0.426 175.034 174.600 0.013 0.000 0.808 141 S CA 2.519 60.726 58.200 0.012 0.000 1.437 141 S CB -1.167 62.039 63.200 0.010 0.000 1.838 141 S HN 0.497 nan 8.310 nan 0.000 0.525 142 T N 0.672 115.235 114.554 0.015 0.000 2.932 142 T HA 0.739 5.089 4.350 0.000 0.000 0.318 142 T C -0.869 173.843 174.700 0.021 0.000 1.265 142 T CA 0.584 62.693 62.100 0.014 0.000 1.036 142 T CB 1.297 70.170 68.868 0.007 0.000 1.209 142 T HN 1.600 nan 8.240 nan 0.000 0.484 143 A N 2.021 124.856 122.820 0.025 0.000 2.524 143 A HA 1.061 5.381 4.320 0.000 0.000 0.289 143 A C -1.043 176.562 177.584 0.035 0.000 1.248 143 A CA -0.332 51.726 52.037 0.035 0.000 0.712 143 A CB 1.117 20.143 19.000 0.045 0.000 1.312 143 A HN 1.536 nan 8.150 nan 0.000 0.441 144 A N -0.453 122.397 122.820 0.050 0.000 2.469 144 A HA 0.734 5.054 4.320 0.000 0.000 0.299 144 A C -1.676 175.961 177.584 0.088 0.000 1.098 144 A CA -0.433 51.635 52.037 0.051 0.000 0.737 144 A CB 1.211 20.244 19.000 0.055 0.000 1.312 144 A HN 0.766 nan 8.150 nan 0.000 0.414 145 L N 1.803 123.089 121.223 0.105 0.000 2.319 145 L HA 0.556 4.897 4.340 0.000 0.000 0.281 145 L C 0.522 177.527 176.870 0.225 0.000 1.005 145 L CA -0.015 54.934 54.840 0.183 0.000 0.828 145 L CB 0.816 43.034 42.059 0.266 0.000 1.227 145 L HN 0.926 nan 8.230 nan 0.000 0.415 146 G N 2.009 110.940 108.800 0.219 0.000 2.428 146 G HA2 0.305 4.265 3.960 0.000 0.000 0.320 146 G HA3 0.305 4.265 3.960 0.000 0.000 0.320 146 G C -0.285 174.779 174.900 0.274 0.000 1.098 146 G CA -0.270 44.980 45.100 0.249 0.000 0.984 146 G HN 0.668 nan 8.290 nan 0.000 0.444 147 c N 5.405 124.233 118.600 0.380 0.000 2.373 147 c HA 0.574 5.144 4.570 0.000 0.000 0.354 147 c C 0.252 174.471 174.090 0.216 0.000 1.249 147 c CA -0.918 55.565 56.329 0.256 0.000 1.784 147 c CB -0.862 41.750 42.510 0.170 0.000 2.408 147 c HN 0.646 nan 8.230 nan 0.000 0.542 148 L N 8.787 130.109 121.223 0.165 0.000 2.283 148 L HA 0.532 4.872 4.340 0.000 0.000 0.281 148 L C -0.240 176.683 176.870 0.088 0.000 1.033 148 L CA 0.169 55.102 54.840 0.155 0.000 0.848 148 L CB 0.931 43.105 42.059 0.191 0.000 1.226 148 L HN 0.535 nan 8.230 nan 0.000 0.429 149 V N 5.558 125.481 119.914 0.015 0.000 2.637 149 V HA 0.155 4.275 4.120 0.000 0.000 0.296 149 V C 0.890 176.988 176.094 0.006 0.000 1.046 149 V CA -0.096 62.135 62.300 -0.116 0.000 1.066 149 V CB 0.968 32.629 31.823 -0.271 0.000 0.968 149 V HN 0.898 nan 8.190 nan 0.000 0.483 150 K N 3.270 123.676 120.400 0.010 0.000 2.467 150 K HA 0.216 4.536 4.320 0.000 0.000 0.231 150 K C 0.005 176.762 176.600 0.262 0.000 1.065 150 K CA 0.493 56.889 56.287 0.181 0.000 1.004 150 K CB 0.203 32.887 32.500 0.306 0.000 1.309 150 K HN 0.665 nan 8.250 nan 0.000 0.462 151 D N 0.380 120.917 120.400 0.229 0.000 2.256 151 D HA 0.292 4.932 4.640 0.000 0.000 0.240 151 D C -0.898 175.606 176.300 0.340 0.000 1.062 151 D CA -0.106 54.048 54.000 0.257 0.000 0.832 151 D CB 1.271 42.164 40.800 0.156 0.000 1.135 151 D HN 0.317 nan 8.370 nan 0.000 0.484 152 Y N 0.134 120.480 120.300 0.078 0.000 2.741 152 Y HA 0.719 5.269 4.550 0.000 0.000 0.339 152 Y C -2.139 173.958 175.900 0.329 0.000 1.226 152 Y CA -1.815 56.338 58.100 0.088 0.000 1.072 152 Y CB 1.120 39.443 38.460 -0.228 0.000 1.331 152 Y HN 0.256 nan 8.280 nan 0.000 0.453 153 F N 2.891 122.958 119.950 0.195 0.000 2.690 153 F HA 0.695 5.222 4.527 0.000 0.000 0.311 153 F C -2.902 173.083 175.800 0.308 0.000 1.111 153 F CA -1.653 56.457 58.000 0.182 0.000 1.003 153 F CB 2.087 41.120 39.000 0.055 0.000 1.283 153 F HN 0.482 nan 8.300 nan 0.000 0.442 154 P HA 0.075 nan 4.420 nan 0.000 0.333 154 P C -0.570 176.552 177.300 -0.297 0.000 1.343 154 P CA 0.321 62.725 63.100 -1.161 0.000 0.761 154 P CB 0.693 31.792 31.700 -1.002 0.000 1.701 155 E N -0.240 119.738 120.200 -0.370 0.000 2.496 155 E HA 0.173 4.523 4.350 0.000 0.000 0.202 155 E C -1.663 174.851 176.600 -0.143 0.000 1.021 155 E CA -1.016 55.129 56.400 -0.426 0.000 1.015 155 E CB -0.301 28.718 29.700 -1.134 0.000 1.102 155 E HN 0.291 nan 8.360 nan 0.000 0.452 156 P HA 0.175 nan 4.420 nan 0.000 0.238 156 P C -0.718 176.647 177.300 0.110 0.000 1.758 156 P CA -0.166 62.939 63.100 0.009 0.000 1.142 156 P CB 1.118 32.803 31.700 -0.025 0.000 1.722 157 V N 3.603 123.594 119.914 0.128 0.000 2.588 157 V HA 0.562 4.682 4.120 0.000 0.000 0.304 157 V C -0.599 175.533 176.094 0.063 0.000 1.042 157 V CA -0.185 62.194 62.300 0.131 0.000 0.877 157 V CB 2.386 34.289 31.823 0.133 0.000 0.996 157 V HN 0.456 nan 8.190 nan 0.000 0.425 158 T N 5.200 119.782 114.554 0.047 0.000 2.855 158 T HA 0.694 5.044 4.350 0.000 0.000 0.281 158 T C -0.706 174.013 174.700 0.031 0.000 1.007 158 T CA -0.557 61.567 62.100 0.040 0.000 1.009 158 T CB 1.713 70.603 68.868 0.036 0.000 0.983 158 T HN 0.559 nan 8.240 nan 0.000 0.455 159 V N 2.827 122.779 119.914 0.063 0.000 2.454 159 V HA 0.332 4.452 4.120 0.000 0.000 0.267 159 V C 0.264 176.472 176.094 0.189 0.000 0.993 159 V CA -0.923 61.428 62.300 0.084 0.000 0.836 159 V CB 0.714 32.609 31.823 0.120 0.000 1.055 159 V HN 1.110 nan 8.190 nan 0.000 0.452 160 S N 1.766 117.544 115.700 0.131 0.000 2.652 160 S HA 0.701 5.171 4.470 0.000 0.000 0.270 160 S C -1.065 173.680 174.600 0.241 0.000 1.243 160 S CA -0.529 57.792 58.200 0.202 0.000 0.999 160 S CB 1.377 64.636 63.200 0.099 0.000 0.973 160 S HN 0.467 nan 8.310 nan 0.000 0.544 161 W N 0.814 122.103 121.300 -0.019 0.000 2.587 161 W HA 0.523 5.183 4.660 0.000 0.000 0.324 161 W C -0.032 176.475 176.519 -0.020 0.000 1.040 161 W CA -0.776 56.558 57.345 -0.018 0.000 1.222 161 W CB 0.236 29.680 29.460 -0.027 0.000 1.381 161 W HN 0.813 nan 8.180 nan 0.000 0.483 162 N N 2.243 121.000 118.700 0.095 0.000 2.738 162 N HA -0.229 4.511 4.740 0.000 0.000 0.249 162 N C 0.041 175.575 175.510 0.040 0.000 1.047 162 N CA 1.428 54.513 53.050 0.058 0.000 0.707 162 N CB -1.590 36.949 38.487 0.088 0.000 0.937 162 N HN 0.561 nan 8.380 nan 0.000 0.545 163 S N -2.085 113.625 115.700 0.016 0.000 3.641 163 S HA -0.123 4.347 4.470 0.000 0.000 0.346 163 S C 0.924 175.542 174.600 0.030 0.000 1.074 163 S CA 1.771 59.979 58.200 0.013 0.000 1.026 163 S CB -1.636 61.568 63.200 0.006 0.000 0.908 163 S HN 1.793 nan 8.310 nan 0.000 0.479 164 G N -1.133 107.700 108.800 0.056 0.000 2.643 164 G HA2 0.206 4.166 3.960 0.000 0.000 0.280 164 G HA3 0.206 4.166 3.960 0.000 0.000 0.280 164 G C 0.264 175.193 174.900 0.049 0.000 1.120 164 G CA 0.517 45.652 45.100 0.058 0.000 1.165 164 G HN 1.604 nan 8.290 nan 0.000 0.540 165 A N 0.649 123.509 122.820 0.067 0.000 1.761 165 A HA 0.742 5.062 4.320 0.000 0.000 0.168 165 A C 0.928 178.529 177.584 0.029 0.000 1.884 165 A CA 0.721 52.783 52.037 0.041 0.000 1.217 165 A CB -0.167 18.857 19.000 0.040 0.000 0.934 165 A HN 1.789 nan 8.150 nan 0.000 0.682 166 L N 2.939 124.192 121.223 0.049 0.000 2.742 166 L HA 0.229 4.569 4.340 0.000 0.000 0.275 166 L C 0.557 177.386 176.870 -0.069 0.000 1.141 166 L CA 1.526 56.359 54.840 -0.013 0.000 0.987 166 L CB -0.340 41.722 42.059 0.005 0.000 1.319 166 L HN 0.430 nan 8.230 nan 0.000 0.478 167 T N 0.923 115.425 114.554 -0.086 0.000 3.000 167 T HA 0.164 4.514 4.350 0.000 0.000 0.248 167 T C 0.737 175.344 174.700 -0.155 0.000 1.034 167 T CA 0.242 62.278 62.100 -0.106 0.000 1.060 167 T CB 0.172 69.003 68.868 -0.062 0.000 0.983 167 T HN 0.561 nan 8.240 nan 0.000 0.482 168 S N 0.489 116.097 115.700 -0.152 0.000 2.499 168 S HA 0.535 5.005 4.470 0.000 0.000 0.279 168 S C 1.300 175.756 174.600 -0.239 0.000 1.219 168 S CA 0.095 58.193 58.200 -0.171 0.000 1.062 168 S CB 1.180 64.308 63.200 -0.120 0.000 0.978 168 S HN 0.619 nan 8.310 nan 0.000 0.489 169 G N 1.755 110.371 108.800 -0.307 0.000 2.279 169 G HA2 -0.256 3.704 3.960 0.000 0.000 0.223 169 G HA3 -0.256 3.704 3.960 0.000 0.000 0.223 169 G C 0.155 174.683 174.900 -0.621 0.000 1.015 169 G CA -0.156 44.704 45.100 -0.400 0.000 0.621 169 G HN 0.741 nan 8.290 nan 0.000 0.506 170 V N 0.939 120.523 119.914 -0.550 0.000 2.788 170 V HA 0.378 4.498 4.120 0.000 0.000 0.307 170 V C 0.645 176.412 176.094 -0.544 0.000 1.069 170 V CA 0.801 62.755 62.300 -0.576 0.000 1.173 170 V CB 0.882 32.402 31.823 -0.504 0.000 0.925 170 V HN 0.484 nan 8.190 nan 0.000 0.492 171 H N 0.687 119.576 119.070 -0.302 0.000 2.514 171 H HA 0.200 4.756 4.556 0.000 0.000 0.226 171 H C -0.191 174.899 175.328 -0.395 0.000 1.421 171 H CA -0.577 55.249 56.048 -0.369 0.000 1.394 171 H CB 0.674 30.181 29.762 -0.424 0.000 1.701 171 H HN 0.688 nan 8.280 nan 0.000 0.515 172 T N 2.389 116.871 114.554 -0.119 0.000 2.751 172 T HA -0.018 4.332 4.350 0.000 0.000 0.279 172 T C 0.431 175.098 174.700 -0.055 0.000 0.941 172 T CA 0.385 62.480 62.100 -0.008 0.000 1.192 172 T CB -0.400 68.491 68.868 0.038 0.000 0.883 172 T HN 0.199 nan 8.240 nan 0.000 0.534 173 F N 4.016 124.015 119.950 0.082 0.000 2.435 173 F HA 0.307 4.834 4.527 0.000 0.000 0.316 173 F C -1.491 174.349 175.800 0.067 0.000 1.220 173 F CA -2.136 55.904 58.000 0.066 0.000 1.241 173 F CB 0.038 39.080 39.000 0.070 0.000 1.234 173 F HN 0.326 nan 8.300 nan 0.000 0.569 174 P HA 0.226 nan 4.420 nan 0.000 0.282 174 P C -1.282 176.135 177.300 0.195 0.000 1.274 174 P CA -0.346 62.869 63.100 0.192 0.000 0.770 174 P CB 0.772 32.570 31.700 0.164 0.000 0.867 175 A N 4.036 126.955 122.820 0.165 0.000 2.484 175 A HA 0.355 4.675 4.320 0.000 0.000 0.268 175 A C 0.562 178.271 177.584 0.208 0.000 1.114 175 A CA -0.189 51.970 52.037 0.203 0.000 0.780 175 A CB -0.566 18.543 19.000 0.182 0.000 1.061 175 A HN 0.498 nan 8.150 nan 0.000 0.505 176 V N 2.466 122.517 119.914 0.228 0.000 2.716 176 V HA 0.610 4.730 4.120 0.000 0.000 0.304 176 V C 0.298 176.548 176.094 0.260 0.000 1.053 176 V CA -1.105 61.321 62.300 0.210 0.000 0.984 176 V CB 1.203 33.101 31.823 0.126 0.000 1.021 176 V HN 0.749 nan 8.190 nan 0.000 0.467 177 L N 2.668 124.010 121.223 0.199 0.000 2.371 177 L HA 0.449 4.789 4.340 0.000 0.000 0.272 177 L C 0.273 177.134 176.870 -0.016 0.000 1.124 177 L CA -0.026 54.819 54.840 0.009 0.000 0.816 177 L CB 1.495 43.533 42.059 -0.034 0.000 1.129 177 L HN 0.940 nan 8.230 nan 0.000 0.448 178 Q N 0.811 120.567 119.800 -0.075 0.000 2.241 178 Q HA 0.215 4.555 4.340 0.000 0.000 0.262 178 Q C 0.760 176.726 176.000 -0.057 0.000 1.014 178 Q CA -0.608 55.174 55.803 -0.035 0.000 0.885 178 Q CB 2.059 30.789 28.738 -0.014 0.000 1.311 178 Q HN 0.711 nan 8.270 nan 0.000 0.461 179 S N 0.242 115.922 115.700 -0.033 0.000 2.440 179 S HA -0.160 4.310 4.470 0.000 0.000 0.238 179 S C 1.606 176.176 174.600 -0.051 0.000 1.010 179 S CA 1.298 59.476 58.200 -0.036 0.000 0.972 179 S CB -0.180 63.007 63.200 -0.021 0.000 0.774 179 S HN 0.746 nan 8.310 nan 0.000 0.501 180 S N 0.698 116.367 115.700 -0.051 0.000 2.507 180 S HA 0.199 4.669 4.470 0.000 0.000 0.235 180 S C 1.607 176.147 174.600 -0.101 0.000 0.988 180 S CA 0.841 59.006 58.200 -0.058 0.000 0.944 180 S CB -0.432 62.747 63.200 -0.036 0.000 0.762 180 S HN 0.810 nan 8.310 nan 0.000 0.526 181 G N -0.104 108.617 108.800 -0.131 0.000 2.157 181 G HA2 -0.170 3.790 3.960 0.000 0.000 0.239 181 G HA3 -0.170 3.790 3.960 0.000 0.000 0.239 181 G C -0.301 174.426 174.900 -0.288 0.000 0.982 181 G CA 0.203 45.185 45.100 -0.196 0.000 0.650 181 G HN 0.534 nan 8.290 nan 0.000 0.527 182 L N -0.649 120.422 121.223 -0.253 0.000 2.323 182 L HA 0.794 5.134 4.340 0.000 0.000 0.265 182 L C 0.271 176.941 176.870 -0.333 0.000 1.012 182 L CA -1.661 53.000 54.840 -0.298 0.000 0.820 182 L CB 0.957 42.959 42.059 -0.095 0.000 1.334 182 L HN 0.064 nan 8.230 nan 0.000 0.427 183 Y N -0.316 119.876 120.300 -0.180 0.000 2.298 183 Y HA 0.609 5.159 4.550 0.000 0.000 0.329 183 Y C 0.614 176.558 175.900 0.072 0.000 1.293 183 Y CA -0.423 57.563 58.100 -0.190 0.000 1.388 183 Y CB 1.337 39.513 38.460 -0.474 0.000 1.309 183 Y HN 0.565 nan 8.280 nan 0.000 0.544 184 S N 1.945 117.896 115.700 0.419 0.000 2.562 184 S HA 0.761 5.231 4.470 0.000 0.000 0.274 184 S C -1.522 173.270 174.600 0.320 0.000 1.160 184 S CA -0.860 57.585 58.200 0.409 0.000 0.933 184 S CB 0.736 64.077 63.200 0.235 0.000 1.100 184 S HN 0.745 nan 8.310 nan 0.000 0.468 185 L N -0.291 121.096 121.223 0.272 0.000 2.251 185 L HA 1.064 5.404 4.340 0.000 0.000 0.244 185 L C -0.709 176.272 176.870 0.186 0.000 1.095 185 L CA -0.768 54.205 54.840 0.221 0.000 0.910 185 L CB 1.262 43.467 42.059 0.245 0.000 1.516 185 L HN 0.650 nan 8.230 nan 0.000 0.429 186 S N -0.908 114.951 115.700 0.265 0.000 2.543 186 S HA 0.604 5.074 4.470 0.000 0.000 0.271 186 S C -0.970 173.892 174.600 0.437 0.000 1.148 186 S CA -0.641 57.736 58.200 0.295 0.000 0.914 186 S CB 1.764 65.078 63.200 0.190 0.000 1.096 186 S HN 0.616 nan 8.310 nan 0.000 0.471 187 S N 2.136 118.062 115.700 0.377 0.000 2.891 187 S HA 0.293 4.763 4.470 0.000 0.000 0.186 187 S C 0.443 175.208 174.600 0.276 0.000 1.401 187 S CA -0.663 57.753 58.200 0.360 0.000 1.035 187 S CB -0.246 63.324 63.200 0.617 0.000 1.293 187 S HN 0.668 nan 8.310 nan 0.000 0.493 188 V N 0.513 120.584 119.914 0.262 0.000 2.924 188 V HA 0.702 4.822 4.120 0.000 0.000 0.305 188 V C 0.234 176.287 176.094 -0.069 0.000 1.073 188 V CA -0.470 61.935 62.300 0.176 0.000 1.098 188 V CB 1.371 33.376 31.823 0.303 0.000 1.000 188 V HN 0.328 nan 8.190 nan 0.000 0.484 189 V N 4.261 124.093 119.914 -0.137 0.000 2.559 189 V HA 0.499 4.619 4.120 0.000 0.000 0.289 189 V C 0.152 176.146 176.094 -0.167 0.000 1.036 189 V CA 0.327 62.444 62.300 -0.305 0.000 0.887 189 V CB 1.869 33.329 31.823 -0.605 0.000 1.022 189 V HN 1.343 nan 8.190 nan 0.000 0.442 190 T N 4.802 119.265 114.554 -0.150 0.000 2.916 190 T HA 0.611 4.961 4.350 0.000 0.000 0.303 190 T C -0.087 174.554 174.700 -0.099 0.000 1.025 190 T CA 0.057 62.110 62.100 -0.078 0.000 1.142 190 T CB 1.089 69.927 68.868 -0.051 0.000 0.947 190 T HN 1.584 nan 8.240 nan 0.000 0.544 191 V N -0.638 119.244 119.914 -0.054 0.000 3.048 191 V HA 0.645 4.766 4.120 0.000 0.000 0.303 191 V C -3.231 172.848 176.094 -0.025 0.000 1.214 191 V CA -3.092 59.174 62.300 -0.056 0.000 0.984 191 V CB 1.674 33.457 31.823 -0.066 0.000 1.054 191 V HN 0.574 nan 8.190 nan 0.000 0.430 192 P HA 0.285 nan 4.420 nan 0.000 0.271 192 P C 0.878 178.180 177.300 0.004 0.000 1.216 192 P CA 0.224 63.317 63.100 -0.011 0.000 0.771 192 P CB 1.036 32.726 31.700 -0.017 0.000 0.864 193 S N 1.326 117.034 115.700 0.014 0.000 2.462 193 S HA -0.163 4.307 4.470 0.000 0.000 0.243 193 S C 1.864 176.480 174.600 0.028 0.000 1.003 193 S CA 1.420 59.636 58.200 0.028 0.000 0.970 193 S CB -0.639 62.576 63.200 0.026 0.000 0.762 193 S HN 0.568 nan 8.310 nan 0.000 0.510 194 S N 1.014 116.724 115.700 0.016 0.000 2.584 194 S HA 0.024 4.494 4.470 0.000 0.000 0.240 194 S C 0.297 174.908 174.600 0.018 0.000 0.975 194 S CA 0.075 58.283 58.200 0.014 0.000 0.949 194 S CB -0.190 63.013 63.200 0.004 0.000 0.761 194 S HN 0.344 nan 8.310 nan 0.000 0.536 195 S N 1.243 116.957 115.700 0.023 0.000 2.532 195 S HA 0.529 4.999 4.470 0.000 0.000 0.318 195 S C 0.005 174.662 174.600 0.095 0.000 1.083 195 S CA -0.654 57.561 58.200 0.025 0.000 1.131 195 S CB 1.552 64.733 63.200 -0.032 0.000 0.973 195 S HN 0.479 nan 8.310 nan 0.000 0.468 196 L N 2.972 124.267 121.223 0.119 0.000 3.031 196 L HA 0.489 4.829 4.340 0.000 0.000 0.167 196 L C 1.700 178.693 176.870 0.205 0.000 1.203 196 L CA 0.242 55.185 54.840 0.171 0.000 0.857 196 L CB -0.163 41.954 42.059 0.096 0.000 1.368 196 L HN 0.740 nan 8.230 nan 0.000 0.534 197 G N -0.717 108.158 108.800 0.125 0.000 3.374 197 G HA2 0.038 3.998 3.960 0.000 0.000 0.252 197 G HA3 0.038 3.998 3.960 0.000 0.000 0.252 197 G C 0.761 175.739 174.900 0.130 0.000 1.326 197 G CA 0.497 45.666 45.100 0.115 0.000 1.133 197 G HN 0.371 nan 8.290 nan 0.000 0.528 198 T N 1.097 115.756 114.554 0.174 0.000 2.977 198 T HA -0.027 4.323 4.350 0.000 0.000 0.271 198 T C 1.673 176.450 174.700 0.128 0.000 1.105 198 T CA 0.797 62.958 62.100 0.103 0.000 1.116 198 T CB -0.055 68.809 68.868 -0.007 0.000 0.878 198 T HN 0.401 nan 8.240 nan 0.000 0.509 199 K N 0.229 120.774 120.400 0.242 0.000 3.426 199 K HA -0.129 4.191 4.320 0.000 0.000 0.315 199 K C -0.355 176.368 176.600 0.205 0.000 1.293 199 K CA 1.144 57.550 56.287 0.199 0.000 0.955 199 K CB -2.472 30.089 32.500 0.102 0.000 1.238 199 K HN 0.494 nan 8.250 nan 0.000 0.441 200 T N 0.648 115.326 114.554 0.206 0.000 3.133 200 T HA 0.402 4.752 4.350 0.000 0.000 0.368 200 T C -0.285 174.460 174.700 0.075 0.000 1.190 200 T CA -0.454 61.722 62.100 0.127 0.000 1.282 200 T CB 0.032 68.923 68.868 0.038 0.000 1.042 200 T HN 0.015 nan 8.240 nan 0.000 0.536 201 Y N 0.860 121.188 120.300 0.047 0.000 2.681 201 Y HA 0.251 4.801 4.550 0.000 0.000 0.267 201 Y C 1.389 177.272 175.900 -0.027 0.000 1.166 201 Y CA -1.033 57.111 58.100 0.072 0.000 1.209 201 Y CB -0.277 38.220 38.460 0.062 0.000 1.161 201 Y HN 0.365 nan 8.280 nan 0.000 0.534 202 T N 0.733 115.324 114.554 0.062 0.000 2.905 202 T HA -0.090 4.260 4.350 0.000 0.000 0.299 202 T C 0.073 174.543 174.700 -0.382 0.000 1.024 202 T CA 0.433 62.475 62.100 -0.097 0.000 1.151 202 T CB 0.361 69.197 68.868 -0.054 0.000 0.987 202 T HN 0.494 nan 8.240 nan 0.000 0.535 203 c N 7.019 125.291 118.600 -0.545 0.000 2.816 203 c HA 0.324 4.894 4.570 0.000 0.000 0.255 203 c C 0.291 174.027 174.090 -0.590 0.000 1.141 203 c CA -1.297 54.417 56.329 -1.025 0.000 1.554 203 c CB -1.396 40.526 42.510 -0.980 0.000 1.778 203 c HN 0.882 nan 8.230 nan 0.000 0.429 204 N N 2.893 121.323 118.700 -0.451 0.000 2.475 204 N HA 0.236 4.976 4.740 0.000 0.000 0.267 204 N C -0.800 174.598 175.510 -0.187 0.000 1.169 204 N CA 0.469 53.381 53.050 -0.231 0.000 0.947 204 N CB 1.167 39.579 38.487 -0.125 0.000 1.061 204 N HN 0.525 nan 8.380 nan 0.000 0.466 205 V N 3.580 123.406 119.914 -0.146 0.000 2.357 205 V HA 0.118 4.238 4.120 0.000 0.000 0.281 205 V C -0.422 175.632 176.094 -0.067 0.000 1.015 205 V CA -0.942 61.289 62.300 -0.115 0.000 0.827 205 V CB 1.197 32.921 31.823 -0.165 0.000 1.018 205 V HN 0.602 nan 8.190 nan 0.000 0.432 206 D N 2.925 123.310 120.400 -0.026 0.000 2.411 206 D HA 0.152 4.792 4.640 0.000 0.000 0.225 206 D C 0.074 176.419 176.300 0.075 0.000 1.156 206 D CA -0.031 53.978 54.000 0.015 0.000 0.874 206 D CB 0.305 41.113 40.800 0.014 0.000 1.034 206 D HN 0.676 nan 8.370 nan 0.000 0.502 207 H N 3.806 122.853 119.070 -0.038 0.000 2.723 207 H HA 0.132 4.688 4.556 0.000 0.000 0.294 207 H C 0.885 176.218 175.328 0.007 0.000 1.079 207 H CA -0.433 55.613 56.048 -0.004 0.000 1.411 207 H CB 1.014 30.783 29.762 0.012 0.000 1.439 207 H HN 0.398 nan 8.280 nan 0.000 0.474 208 K N 4.392 124.811 120.400 0.032 0.000 2.031 208 K HA -0.037 4.283 4.320 0.000 0.000 0.205 208 K C -0.856 175.662 176.600 -0.136 0.000 1.049 208 K CA 0.978 57.236 56.287 -0.049 0.000 0.939 208 K CB -0.695 31.794 32.500 -0.018 0.000 0.717 208 K HN 0.525 nan 8.250 nan 0.000 0.438 209 P HA -0.149 nan 4.420 nan 0.000 0.211 209 P C 0.347 177.525 177.300 -0.204 0.000 1.179 209 P CA 1.230 64.188 63.100 -0.236 0.000 0.910 209 P CB -0.082 31.438 31.700 -0.300 0.000 0.785 210 S N -0.721 114.797 115.700 -0.303 0.000 2.617 210 S HA 0.108 4.578 4.470 0.000 0.000 0.269 210 S C 0.221 174.768 174.600 -0.088 0.000 1.292 210 S CA -0.822 57.297 58.200 -0.135 0.000 1.010 210 S CB 0.081 63.241 63.200 -0.066 0.000 0.944 210 S HN 0.080 nan 8.310 nan 0.000 0.536 211 N N 1.329 120.009 118.700 -0.035 0.000 2.605 211 N HA 0.173 4.913 4.740 0.000 0.000 0.258 211 N C -1.115 174.396 175.510 0.002 0.000 1.156 211 N CA -0.117 52.922 53.050 -0.018 0.000 1.008 211 N CB -0.067 38.412 38.487 -0.012 0.000 1.354 211 N HN 0.586 nan 8.380 nan 0.000 0.509 212 T N 2.272 116.835 114.554 0.015 0.000 2.886 212 T HA 0.389 4.739 4.350 0.000 0.000 0.292 212 T C -0.898 173.817 174.700 0.025 0.000 1.012 212 T CA -0.710 61.413 62.100 0.039 0.000 0.982 212 T CB 1.838 70.771 68.868 0.108 0.000 1.018 212 T HN 0.267 nan 8.240 nan 0.000 0.451 213 K N 1.802 122.203 120.400 0.000 0.000 2.482 213 K HA 0.786 5.106 4.320 0.000 0.000 0.251 213 K C -1.483 175.092 176.600 -0.043 0.000 0.936 213 K CA -0.872 55.403 56.287 -0.020 0.000 0.791 213 K CB 2.711 35.199 32.500 -0.020 0.000 1.213 213 K HN 0.306 nan 8.250 nan 0.000 0.428 214 V N 1.639 121.512 119.914 -0.069 0.000 2.888 214 V HA 0.386 4.506 4.120 0.000 0.000 0.309 214 V C -1.614 174.405 176.094 -0.125 0.000 1.114 214 V CA -0.900 61.342 62.300 -0.097 0.000 0.940 214 V CB 2.394 34.143 31.823 -0.122 0.000 1.021 214 V HN 0.799 nan 8.190 nan 0.000 0.426 215 D N 2.472 122.797 120.400 -0.126 0.000 2.478 215 D HA 0.582 5.222 4.640 0.000 0.000 0.240 215 D C -0.709 175.508 176.300 -0.139 0.000 1.364 215 D CA -0.542 53.366 54.000 -0.153 0.000 0.987 215 D CB 1.690 42.421 40.800 -0.114 0.000 1.328 215 D HN 0.262 nan 8.370 nan 0.000 0.584 216 K N 0.997 121.290 120.400 -0.179 0.000 2.267 216 K HA 0.673 4.993 4.320 0.000 0.000 0.236 216 K C -0.582 175.954 176.600 -0.106 0.000 1.030 216 K CA -0.878 55.333 56.287 -0.127 0.000 0.930 216 K CB 1.052 33.483 32.500 -0.115 0.000 1.182 216 K HN 0.160 nan 8.250 nan 0.000 0.474 217 R N 0.948 121.418 120.500 -0.051 0.000 2.574 217 R HA 0.385 4.725 4.340 0.000 0.000 0.288 217 R C -1.477 174.815 176.300 -0.014 0.000 1.004 217 R CA -0.673 55.424 56.100 -0.005 0.000 0.895 217 R CB 1.084 31.364 30.300 -0.033 0.000 1.191 217 R HN 0.485 nan 8.270 nan 0.000 0.444 218 V N 0.646 120.593 119.914 0.056 0.000 2.481 218 V HA 0.705 4.825 4.120 0.000 0.000 0.286 218 V C -0.047 175.979 176.094 -0.113 0.000 1.042 218 V CA -0.534 61.799 62.300 0.056 0.000 0.928 218 V CB 1.515 33.471 31.823 0.221 0.000 0.986 218 V HN 0.865 nan 8.190 nan 0.000 0.462 219 E N 2.115 122.268 120.200 -0.079 0.000 2.423 219 E HA 0.505 4.855 4.350 0.000 0.000 0.280 219 E C -0.771 175.807 176.600 -0.037 0.000 1.030 219 E CA -0.146 56.182 56.400 -0.120 0.000 0.812 219 E CB 2.470 32.054 29.700 -0.193 0.000 1.313 219 E HN 1.088 nan 8.360 nan 0.000 0.456 220 S N 0.000 115.683 115.700 -0.028 0.000 2.498 220 S HA 0.000 4.470 4.470 0.000 0.000 0.327 220 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 220 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517