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 3mpo_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIKLIAIDID GTLXXXXXXX XQATIDAVQA AKAQGIKVVL CTGRPLTGVQ DATA SEQUENCE PYLDAXDIDG DDQYAITFNG SVAQTISGKV LTNHSLTYED YIDLEAWARK DATA SEQUENCE VRAHFQIETP DYIYTANKDI SAYTIAESYL VRXLIQYREV SETPRDLTIS DATA SEQUENCE KAXFVDYPQV IEQVKANXPQ DFKDRFSVVQ SAPYFIEVXN RRASKGGTLS DATA SEQUENCE ELVDQLGLTA DDVXTLXXXG NDLTXIKYAG LGVAXGNAID EVKE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 I N 3.178 123.748 120.570 -0.000 0.000 2.412 3 I HA 0.463 4.634 4.170 0.002 0.000 0.296 3 I C 1.041 177.164 176.117 0.010 0.000 0.987 3 I CA -0.627 60.675 61.300 0.003 0.000 1.180 3 I CB 1.827 39.830 38.000 0.005 0.000 1.340 3 I HN 0.717 nan 8.210 nan 0.000 0.455 4 K N 4.663 125.072 120.400 0.014 0.000 2.387 4 K HA 0.344 4.665 4.320 0.002 0.000 0.197 4 K C 0.018 176.638 176.600 0.034 0.000 1.127 4 K CA 0.232 56.533 56.287 0.023 0.000 0.950 4 K CB 1.381 33.894 32.500 0.021 0.000 1.017 4 K HN 0.420 nan 8.250 nan 0.000 0.519 5 L N 1.596 122.840 121.223 0.035 0.000 2.436 5 L HA 0.500 4.841 4.340 0.002 0.000 0.268 5 L C -1.743 175.153 176.870 0.043 0.000 0.974 5 L CA -0.808 54.060 54.840 0.047 0.000 0.826 5 L CB 1.677 43.765 42.059 0.049 0.000 1.291 5 L HN -0.029 nan 8.230 nan 0.000 0.406 6 I N 4.675 125.271 120.570 0.043 0.000 2.382 6 I HA 0.546 4.717 4.170 0.002 0.000 0.285 6 I C 0.282 176.422 176.117 0.039 0.000 1.007 6 I CA -0.548 60.773 61.300 0.036 0.000 1.142 6 I CB 1.714 39.728 38.000 0.025 0.000 1.289 6 I HN 0.636 nan 8.210 nan 0.000 0.453 7 A N 8.006 130.851 122.820 0.042 0.000 2.363 7 A HA 0.831 5.152 4.320 0.002 0.000 0.270 7 A C -0.312 177.286 177.584 0.024 0.000 1.121 7 A CA -0.185 51.875 52.037 0.037 0.000 0.800 7 A CB 0.390 19.416 19.000 0.042 0.000 1.052 7 A HN 0.739 nan 8.150 nan 0.000 0.493 8 I N 1.614 122.193 120.570 0.015 0.000 2.582 8 I HA 0.252 4.423 4.170 0.002 0.000 0.292 8 I C -0.577 175.538 176.117 -0.004 0.000 1.066 8 I CA -0.849 60.453 61.300 0.002 0.000 1.053 8 I CB 2.066 40.062 38.000 -0.007 0.000 1.241 8 I HN 0.613 nan 8.210 nan 0.000 0.421 9 D N 3.771 124.166 120.400 -0.009 0.000 2.377 9 D HA 0.289 4.930 4.640 0.002 0.000 0.245 9 D C 0.628 176.912 176.300 -0.027 0.000 1.196 9 D CA -0.100 53.892 54.000 -0.013 0.000 0.962 9 D CB 1.551 42.346 40.800 -0.010 0.000 1.127 9 D HN 0.293 nan 8.370 nan 0.000 0.471 10 I N 0.196 120.750 120.570 -0.026 0.000 3.445 10 I HA 0.040 4.211 4.170 0.002 0.000 0.288 10 I C 0.368 176.457 176.117 -0.045 0.000 1.198 10 I CA 0.324 61.598 61.300 -0.044 0.000 1.417 10 I CB -0.427 37.567 38.000 -0.009 0.000 1.205 10 I HN 0.178 nan 8.210 nan 0.000 0.448 11 D N 1.487 121.875 120.400 -0.020 0.000 2.316 11 D HA 0.412 5.053 4.640 0.002 0.000 0.245 11 D C 1.104 177.395 176.300 -0.015 0.000 1.171 11 D CA 0.583 54.576 54.000 -0.012 0.000 0.856 11 D CB 1.207 42.009 40.800 0.004 0.000 1.090 11 D HN 0.401 nan 8.370 nan 0.000 0.476 12 G N 2.485 111.273 108.800 -0.019 0.000 2.153 12 G HA2 -0.309 3.651 3.960 0.002 0.000 0.252 12 G HA3 -0.309 3.651 3.960 0.002 0.000 0.252 12 G C 0.934 175.822 174.900 -0.021 0.000 0.994 12 G CA 0.958 46.048 45.100 -0.016 0.000 0.698 12 G HN 0.557 nan 8.290 nan 0.000 0.521 13 T N -1.344 113.191 114.554 -0.032 0.000 3.388 13 T HA 0.383 4.734 4.350 0.002 0.000 0.254 13 T C 1.024 175.693 174.700 -0.051 0.000 1.002 13 T CA 0.695 62.775 62.100 -0.033 0.000 1.164 13 T CB 0.191 69.044 68.868 -0.026 0.000 1.184 13 T HN 0.369 nan 8.240 nan 0.000 0.399 24 A N 0.249 123.063 122.820 -0.009 0.000 2.259 24 A HA -0.009 4.312 4.320 0.002 0.000 0.212 24 A C 1.379 178.955 177.584 -0.014 0.000 1.178 24 A CA 1.838 53.869 52.037 -0.010 0.000 0.734 24 A CB -0.412 18.582 19.000 -0.009 0.000 0.774 24 A HN 0.465 nan 8.150 nan 0.000 0.481 25 T N -0.986 113.557 114.554 -0.019 0.000 3.038 25 T HA 0.177 4.528 4.350 0.002 0.000 0.244 25 T C 1.728 176.416 174.700 -0.020 0.000 1.016 25 T CA 0.449 62.534 62.100 -0.025 0.000 1.098 25 T CB -0.175 68.668 68.868 -0.043 0.000 0.954 25 T HN 0.372 nan 8.240 nan 0.000 0.469 26 I N 2.029 122.590 120.570 -0.015 0.000 2.208 26 I HA -0.214 3.957 4.170 0.002 0.000 0.245 26 I C 2.049 178.164 176.117 -0.003 0.000 1.097 26 I CA 1.383 62.680 61.300 -0.005 0.000 1.363 26 I CB -0.269 37.733 38.000 0.002 0.000 1.051 26 I HN 0.200 nan 8.210 nan 0.000 0.413 27 D N 0.961 121.359 120.400 -0.004 0.000 2.110 27 D HA -0.054 4.587 4.640 0.002 0.000 0.202 27 D C 2.242 178.540 176.300 -0.003 0.000 0.975 27 D CA 1.404 55.403 54.000 -0.003 0.000 0.839 27 D CB -0.283 40.515 40.800 -0.003 0.000 0.996 27 D HN 0.276 nan 8.370 nan 0.000 0.464 28 A N 0.707 123.524 122.820 -0.005 0.000 2.076 28 A HA -0.110 4.211 4.320 0.002 0.000 0.220 28 A C 2.380 179.962 177.584 -0.003 0.000 1.160 28 A CA 0.956 52.990 52.037 -0.005 0.000 0.653 28 A CB -0.477 18.518 19.000 -0.007 0.000 0.801 28 A HN 0.154 nan 8.150 nan 0.000 0.455 29 V N -0.820 119.092 119.914 -0.004 0.000 2.599 29 V HA -0.156 3.965 4.120 0.002 0.000 0.245 29 V C 2.348 178.443 176.094 0.002 0.000 1.046 29 V CA 1.713 64.012 62.300 -0.001 0.000 1.065 29 V CB -0.391 31.431 31.823 -0.002 0.000 0.703 29 V HN 0.637 nan 8.190 nan 0.000 0.464 30 Q N -0.568 119.232 119.800 0.001 0.000 2.436 30 Q HA -0.004 4.337 4.340 0.002 0.000 0.209 30 Q C 2.165 178.166 176.000 0.001 0.000 0.965 30 Q CA 1.122 56.925 55.803 0.001 0.000 0.910 30 Q CB -0.069 28.669 28.738 -0.000 0.000 0.980 30 Q HN 0.686 nan 8.270 nan 0.000 0.491 31 A N 0.574 123.395 122.820 0.001 0.000 1.903 31 A HA 0.077 4.398 4.320 0.002 0.000 0.213 31 A C 2.219 179.805 177.584 0.004 0.000 1.185 31 A CA 1.054 53.092 52.037 0.002 0.000 0.628 31 A CB -0.481 18.520 19.000 0.001 0.000 0.830 31 A HN 0.351 nan 8.150 nan 0.000 0.446 32 A N -0.093 122.730 122.820 0.005 0.000 1.972 32 A HA -0.151 4.170 4.320 0.002 0.000 0.219 32 A C 2.080 179.671 177.584 0.011 0.000 1.169 32 A CA 2.010 54.052 52.037 0.008 0.000 0.635 32 A CB -0.392 18.614 19.000 0.010 0.000 0.810 32 A HN 0.511 nan 8.150 nan 0.000 0.446 33 K N -0.405 120.001 120.400 0.009 0.000 2.097 33 K HA 0.009 4.330 4.320 0.002 0.000 0.205 33 K C 2.127 178.731 176.600 0.006 0.000 1.050 33 K CA 1.023 57.315 56.287 0.008 0.000 0.938 33 K CB -0.288 32.214 32.500 0.003 0.000 0.718 33 K HN 0.377 nan 8.250 nan 0.000 0.442 34 A N 0.488 123.311 122.820 0.004 0.000 1.972 34 A HA -0.187 4.134 4.320 0.002 0.000 0.219 34 A C 1.865 179.452 177.584 0.005 0.000 1.169 34 A CA 1.415 53.454 52.037 0.003 0.000 0.635 34 A CB -0.407 18.595 19.000 0.002 0.000 0.810 34 A HN 0.326 nan 8.150 nan 0.000 0.446 35 Q N -1.281 118.523 119.800 0.007 0.000 2.515 35 Q HA 0.247 4.587 4.340 0.002 0.000 0.212 35 Q C 1.144 177.151 176.000 0.012 0.000 0.970 35 Q CA 0.876 56.684 55.803 0.009 0.000 0.941 35 Q CB -0.294 28.449 28.738 0.009 0.000 0.998 35 Q HN 0.944 nan 8.270 nan 0.000 0.518 36 G N -0.217 108.591 108.800 0.013 0.000 2.136 36 G HA2 -0.283 3.678 3.960 0.002 0.000 0.242 36 G HA3 -0.283 3.678 3.960 0.002 0.000 0.242 36 G C 0.094 175.011 174.900 0.028 0.000 0.989 36 G CA 0.044 45.155 45.100 0.018 0.000 0.682 36 G HN 0.352 nan 8.290 nan 0.000 0.522 37 I N 0.495 121.081 120.570 0.027 0.000 2.638 37 I HA 0.252 4.423 4.170 0.002 0.000 0.286 37 I C 0.347 176.495 176.117 0.051 0.000 1.088 37 I CA -0.507 60.816 61.300 0.037 0.000 1.397 37 I CB 0.802 38.819 38.000 0.029 0.000 1.414 37 I HN -0.168 nan 8.210 nan 0.000 0.566 38 K N 5.425 125.871 120.400 0.078 0.000 2.262 38 K HA 0.327 4.648 4.320 0.002 0.000 0.282 38 K C -0.842 175.813 176.600 0.092 0.000 1.066 38 K CA -0.457 55.899 56.287 0.116 0.000 0.901 38 K CB 1.186 33.814 32.500 0.214 0.000 1.089 38 K HN 0.248 nan 8.250 nan 0.000 0.476 39 V N 4.155 124.111 119.914 0.070 0.000 2.318 39 V HA 0.156 4.277 4.120 0.002 0.000 0.271 39 V C -0.008 176.125 176.094 0.065 0.000 1.030 39 V CA -0.996 61.337 62.300 0.054 0.000 0.844 39 V CB 1.131 32.972 31.823 0.030 0.000 1.015 39 V HN 0.476 nan 8.190 nan 0.000 0.460 40 V N 5.577 125.535 119.914 0.073 0.000 2.328 40 V HA 0.565 4.686 4.120 0.002 0.000 0.278 40 V C -0.175 175.947 176.094 0.047 0.000 1.021 40 V CA -0.602 61.745 62.300 0.079 0.000 0.838 40 V CB 1.158 33.048 31.823 0.111 0.000 0.999 40 V HN 0.625 nan 8.190 nan 0.000 0.447 41 L N 5.084 126.329 121.223 0.037 0.000 2.453 41 L HA 0.340 4.681 4.340 0.002 0.000 0.272 41 L C 0.043 176.921 176.870 0.014 0.000 1.182 41 L CA 0.095 54.948 54.840 0.022 0.000 0.858 41 L CB 0.559 42.636 42.059 0.029 0.000 1.120 41 L HN 0.729 nan 8.230 nan 0.000 0.474 42 C N 2.165 121.468 119.300 0.004 0.000 2.417 42 C HA 0.799 5.260 4.460 0.002 0.000 0.324 42 C C 0.472 175.452 174.990 -0.017 0.000 1.240 42 C CA -0.525 58.489 59.018 -0.007 0.000 1.632 42 C CB 1.325 29.063 27.740 -0.003 0.000 2.241 42 C HN 0.845 nan 8.230 nan 0.000 0.499 43 T N -0.087 114.445 114.554 -0.036 0.000 2.802 43 T HA 0.585 4.936 4.350 0.002 0.000 0.311 43 T C 0.636 175.293 174.700 -0.072 0.000 1.405 43 T CA 0.426 62.496 62.100 -0.050 0.000 1.016 43 T CB 1.364 70.194 68.868 -0.063 0.000 1.352 43 T HN 0.864 nan 8.240 nan 0.000 0.498 44 G N 1.189 109.949 108.800 -0.065 0.000 2.986 44 G HA2 0.230 4.191 3.960 0.002 0.000 0.213 44 G HA3 0.230 4.191 3.960 0.002 0.000 0.213 44 G C 0.556 175.389 174.900 -0.113 0.000 1.156 44 G CA -0.117 44.950 45.100 -0.056 0.000 0.763 44 G HN 0.617 nan 8.290 nan 0.000 0.547 45 R N 0.320 120.716 120.500 -0.172 0.000 2.580 45 R HA 0.395 4.736 4.340 0.002 0.000 0.267 45 R C -2.380 173.584 176.300 -0.560 0.000 1.125 45 R CA -1.557 54.401 56.100 -0.237 0.000 1.188 45 R CB 0.293 30.510 30.300 -0.139 0.000 1.155 45 R HN 0.025 nan 8.270 nan 0.000 0.586 46 P HA 0.023 nan 4.420 nan 0.000 0.279 46 P C 0.321 177.374 177.300 -0.413 0.000 1.282 46 P CA -0.432 62.197 63.100 -0.785 0.000 0.788 46 P CB 0.446 31.964 31.700 -0.303 0.000 1.139 47 L N 0.920 121.958 121.223 -0.307 0.000 2.042 47 L HA -0.197 4.144 4.340 0.002 0.000 0.210 47 L C 2.256 179.032 176.870 -0.157 0.000 1.076 47 L CA 2.820 57.552 54.840 -0.181 0.000 0.749 47 L CB -1.683 40.306 42.059 -0.118 0.000 0.893 47 L HN 0.520 nan 8.230 nan 0.000 0.432 48 T N -3.598 110.865 114.554 -0.152 0.000 2.918 48 T HA -0.141 4.210 4.350 0.002 0.000 0.271 48 T C 1.798 176.402 174.700 -0.160 0.000 1.104 48 T CA 1.102 63.116 62.100 -0.142 0.000 1.114 48 T CB -1.080 67.712 68.868 -0.127 0.000 0.855 48 T HN 0.454 nan 8.240 nan 0.000 0.518 49 G N 0.759 109.461 108.800 -0.163 0.000 2.511 49 G HA2 0.133 4.094 3.960 0.002 0.000 0.217 49 G HA3 0.133 4.094 3.960 0.002 0.000 0.217 49 G C 1.420 176.215 174.900 -0.175 0.000 1.133 49 G CA 0.770 45.778 45.100 -0.152 0.000 0.792 49 G HN 0.875 nan 8.290 nan 0.000 0.539 50 V N -2.765 117.054 119.914 -0.159 0.000 3.477 50 V HA 0.287 4.408 4.120 0.002 0.000 0.297 50 V C 1.957 177.935 176.094 -0.192 0.000 1.433 50 V CA 0.649 62.871 62.300 -0.131 0.000 1.052 50 V CB 0.589 32.456 31.823 0.074 0.000 0.895 50 V HN 0.151 nan 8.190 nan 0.000 0.438 51 Q N 2.359 122.043 119.800 -0.194 0.000 2.133 51 Q HA -0.102 4.239 4.340 0.002 0.000 0.208 51 Q C -0.158 175.731 176.000 -0.185 0.000 0.991 51 Q CA 3.116 58.825 55.803 -0.156 0.000 0.867 51 Q CB -1.558 27.095 28.738 -0.142 0.000 0.911 51 Q HN 0.539 nan 8.270 nan 0.000 0.417 52 P HA -0.147 nan 4.420 nan 0.000 0.218 52 P C 0.472 177.656 177.300 -0.193 0.000 1.148 52 P CA 1.267 64.191 63.100 -0.293 0.000 0.822 52 P CB -0.154 31.288 31.700 -0.429 0.000 0.784 53 Y N -0.823 119.453 120.300 -0.039 0.000 2.184 53 Y HA -0.068 4.483 4.550 0.002 0.000 0.290 53 Y C 2.396 178.276 175.900 -0.032 0.000 1.129 53 Y CA 0.488 58.569 58.100 -0.033 0.000 1.144 53 Y CB -1.809 36.632 38.460 -0.031 0.000 0.995 53 Y HN -0.167 nan 8.280 nan 0.000 0.513 54 L N -0.104 121.177 121.223 0.096 0.000 1.990 54 L HA -0.276 4.065 4.340 0.002 0.000 0.213 54 L C 2.095 178.971 176.870 0.010 0.000 1.072 54 L CA 1.697 56.558 54.840 0.036 0.000 0.755 54 L CB -0.673 41.385 42.059 -0.002 0.000 0.889 54 L HN 0.149 nan 8.230 nan 0.000 0.432 55 D N 0.345 120.737 120.400 -0.014 0.000 2.158 55 D HA -0.110 4.531 4.640 0.002 0.000 0.197 55 D C 1.212 177.510 176.300 -0.003 0.000 0.995 55 D CA 1.231 55.219 54.000 -0.020 0.000 0.846 55 D CB -0.238 40.539 40.800 -0.039 0.000 0.941 55 D HN 0.377 nan 8.370 nan 0.000 0.456 59 I N 2.355 122.914 120.570 -0.018 0.000 2.352 59 I HA 0.538 4.709 4.170 0.002 0.000 0.290 59 I C -0.422 175.665 176.117 -0.050 0.000 1.036 59 I CA -0.144 61.137 61.300 -0.032 0.000 1.336 59 I CB 1.139 39.128 38.000 -0.018 0.000 1.407 59 I HN 0.520 nan 8.210 nan 0.000 0.497 60 D N 4.507 124.863 120.400 -0.074 0.000 2.769 60 D HA 0.544 5.185 4.640 0.002 0.000 0.309 60 D C -0.292 175.942 176.300 -0.111 0.000 1.315 60 D CA 0.070 54.019 54.000 -0.085 0.000 0.780 60 D CB 0.960 41.724 40.800 -0.061 0.000 1.312 60 D HN 0.769 nan 8.370 nan 0.000 0.437 61 G N -0.369 108.370 108.800 -0.102 0.000 2.698 61 G HA2 -0.145 3.816 3.960 0.002 0.000 0.225 61 G HA3 -0.145 3.816 3.960 0.002 0.000 0.225 61 G C -0.163 174.652 174.900 -0.142 0.000 1.345 61 G CA 0.165 45.204 45.100 -0.102 0.000 0.871 61 G HN 0.618 nan 8.290 nan 0.000 0.540 62 D N -0.327 120.003 120.400 -0.117 0.000 2.340 62 D HA 0.041 4.682 4.640 0.002 0.000 0.220 62 D C 1.179 177.364 176.300 -0.193 0.000 1.039 62 D CA 0.616 54.548 54.000 -0.113 0.000 0.866 62 D CB 0.386 41.163 40.800 -0.038 0.000 0.913 62 D HN 0.340 nan 8.370 nan 0.000 0.523 63 D N -0.072 120.177 120.400 -0.253 0.000 2.355 63 D HA -0.007 4.634 4.640 0.002 0.000 0.206 63 D C 0.519 176.407 176.300 -0.687 0.000 1.010 63 D CA 0.509 54.343 54.000 -0.277 0.000 0.875 63 D CB 0.655 41.387 40.800 -0.114 0.000 0.966 63 D HN -0.005 nan 8.370 nan 0.000 0.512 64 Q N -0.182 119.193 119.800 -0.709 0.000 2.204 64 Q HA 0.395 4.736 4.340 0.002 0.000 0.254 64 Q C -0.873 174.560 176.000 -0.945 0.000 0.981 64 Q CA -0.506 54.877 55.803 -0.699 0.000 0.897 64 Q CB 1.480 30.056 28.738 -0.270 0.000 1.273 64 Q HN 0.108 nan 8.270 nan 0.000 0.464 65 Y N -1.226 119.075 120.300 0.002 0.000 2.581 65 Y HA 0.764 5.315 4.550 0.002 0.000 0.345 65 Y C -0.486 175.413 175.900 -0.002 0.000 1.036 65 Y CA -1.187 56.913 58.100 0.001 0.000 1.042 65 Y CB 2.121 40.585 38.460 0.006 0.000 1.289 65 Y HN 0.649 nan 8.280 nan 0.000 0.471 66 A N 1.385 124.301 122.820 0.160 0.000 2.515 66 A HA 0.848 5.169 4.320 0.002 0.000 0.298 66 A C -1.862 175.758 177.584 0.061 0.000 1.059 66 A CA -0.659 51.422 52.037 0.074 0.000 0.698 66 A CB 1.088 20.101 19.000 0.022 0.000 1.289 66 A HN 0.604 nan 8.150 nan 0.000 0.404 67 I N 1.943 122.530 120.570 0.029 0.000 2.362 67 I HA 0.487 4.658 4.170 0.002 0.000 0.289 67 I C 0.676 176.781 176.117 -0.021 0.000 0.994 67 I CA 0.208 61.518 61.300 0.017 0.000 1.158 67 I CB 2.098 40.104 38.000 0.010 0.000 1.315 67 I HN 0.774 nan 8.210 nan 0.000 0.451 68 T N 1.292 115.829 114.554 -0.027 0.000 2.938 68 T HA 0.630 4.981 4.350 0.002 0.000 0.285 68 T C 0.078 174.750 174.700 -0.046 0.000 1.028 68 T CA -0.678 61.318 62.100 -0.174 0.000 1.005 68 T CB 0.701 69.342 68.868 -0.378 0.000 1.157 68 T HN 0.297 nan 8.240 nan 0.000 0.550 69 F N 0.516 120.452 119.950 -0.022 0.000 2.943 69 F HA -0.214 4.314 4.527 0.002 0.000 0.258 69 F C 0.666 176.446 175.800 -0.032 0.000 0.995 69 F CA 0.496 58.476 58.000 -0.034 0.000 0.896 69 F CB -2.719 36.263 39.000 -0.030 0.000 0.821 69 F HN 0.892 nan 8.300 nan 0.000 0.828 70 N N -0.768 117.973 118.700 0.068 0.000 2.699 70 N HA -0.059 4.682 4.740 0.002 0.000 0.256 70 N C 1.056 176.583 175.510 0.029 0.000 0.993 70 N CA 1.137 54.208 53.050 0.035 0.000 0.759 70 N CB -1.025 37.478 38.487 0.028 0.000 0.906 70 N HN 1.248 nan 8.380 nan 0.000 0.541 71 G N -1.773 107.046 108.800 0.032 0.000 2.159 71 G HA2 -0.356 3.605 3.960 0.002 0.000 0.256 71 G HA3 -0.356 3.605 3.960 0.002 0.000 0.256 71 G C 0.876 175.788 174.900 0.021 0.000 0.977 71 G CA 0.591 45.692 45.100 0.001 0.000 0.652 71 G HN 0.548 nan 8.290 nan 0.000 0.531 72 S N -1.352 114.409 115.700 0.101 0.000 2.436 72 S HA 0.411 4.882 4.470 0.002 0.000 0.228 72 S C 0.910 175.623 174.600 0.188 0.000 1.014 72 S CA 1.338 59.615 58.200 0.129 0.000 0.950 72 S CB 0.082 63.350 63.200 0.113 0.000 0.784 72 S HN 0.817 nan 8.310 nan 0.000 0.504 73 V N 0.980 121.025 119.914 0.217 0.000 2.709 73 V HA 0.806 4.927 4.120 0.002 0.000 0.308 73 V C -0.556 175.619 176.094 0.135 0.000 1.062 73 V CA -0.801 61.617 62.300 0.198 0.000 0.901 73 V CB 1.474 33.471 31.823 0.289 0.000 1.003 73 V HN 0.265 nan 8.190 nan 0.000 0.425 74 A N 4.386 127.270 122.820 0.107 0.000 2.331 74 A HA 0.910 5.231 4.320 0.002 0.000 0.320 74 A C -0.634 177.005 177.584 0.092 0.000 1.138 74 A CA -0.518 51.568 52.037 0.081 0.000 0.790 74 A CB 1.530 20.560 19.000 0.050 0.000 1.206 74 A HN 0.954 nan 8.150 nan 0.000 0.470 75 Q N 0.557 120.424 119.800 0.111 0.000 2.482 75 Q HA 0.623 4.964 4.340 0.002 0.000 0.286 75 Q C -0.633 175.466 176.000 0.166 0.000 1.007 75 Q CA -0.619 55.256 55.803 0.119 0.000 0.801 75 Q CB 1.157 29.943 28.738 0.079 0.000 1.455 75 Q HN 0.765 nan 8.270 nan 0.000 0.398 76 T N -0.694 113.946 114.554 0.143 0.000 2.898 76 T HA 0.178 4.529 4.350 0.002 0.000 0.301 76 T C 1.492 176.181 174.700 -0.020 0.000 1.049 76 T CA -0.685 61.439 62.100 0.040 0.000 1.095 76 T CB 0.279 69.147 68.868 -0.001 0.000 0.976 76 T HN 0.552 nan 8.240 nan 0.000 0.539 77 I N 2.169 122.686 120.570 -0.088 0.000 2.423 77 I HA -0.149 4.022 4.170 0.002 0.000 0.254 77 I C 2.707 178.791 176.117 -0.055 0.000 1.151 77 I CA 1.659 62.918 61.300 -0.068 0.000 1.421 77 I CB -2.095 35.852 38.000 -0.089 0.000 1.079 77 I HN 0.927 nan 8.210 nan 0.000 0.431 78 S N 0.000 115.666 115.700 -0.057 0.000 2.522 78 S HA 0.175 4.646 4.470 0.002 0.000 0.227 78 S C 1.728 176.314 174.600 -0.025 0.000 0.986 78 S CA 0.756 58.931 58.200 -0.042 0.000 0.929 78 S CB 0.169 63.343 63.200 -0.043 0.000 0.769 78 S HN 0.581 nan 8.310 nan 0.000 0.529 79 G N 1.081 109.874 108.800 -0.011 0.000 2.336 79 G HA2 -0.208 3.753 3.960 0.002 0.000 0.194 79 G HA3 -0.208 3.753 3.960 0.002 0.000 0.194 79 G C -0.012 174.900 174.900 0.019 0.000 0.999 79 G CA -0.119 44.982 45.100 0.001 0.000 0.669 79 G HN 0.631 nan 8.290 nan 0.000 0.482 80 K N 2.034 122.448 120.400 0.023 0.000 2.395 80 K HA 0.388 4.709 4.320 0.002 0.000 0.283 80 K C 0.507 177.137 176.600 0.051 0.000 1.068 80 K CA -0.208 56.100 56.287 0.035 0.000 1.039 80 K CB 0.322 32.844 32.500 0.037 0.000 0.924 80 K HN 0.056 nan 8.250 nan 0.000 0.468 81 V N 7.185 127.126 119.914 0.045 0.000 2.585 81 V HA -0.061 4.060 4.120 0.002 0.000 0.296 81 V C 1.413 177.534 176.094 0.046 0.000 1.035 81 V CA 0.271 62.602 62.300 0.052 0.000 1.084 81 V CB 0.910 32.759 31.823 0.043 0.000 0.953 81 V HN 0.820 nan 8.190 nan 0.000 0.483 82 L N 3.210 124.465 121.223 0.053 0.000 2.349 82 L HA 0.236 4.577 4.340 0.002 0.000 0.200 82 L C 1.067 177.948 176.870 0.019 0.000 1.064 82 L CA 0.756 55.618 54.840 0.037 0.000 0.821 82 L CB 0.351 42.433 42.059 0.039 0.000 1.027 82 L HN 0.720 nan 8.230 nan 0.000 0.476 83 T N 0.676 115.250 114.554 0.033 0.000 2.903 83 T HA 0.441 4.792 4.350 0.002 0.000 0.299 83 T C -1.633 173.097 174.700 0.050 0.000 1.093 83 T CA -0.704 61.411 62.100 0.025 0.000 1.002 83 T CB 1.535 70.442 68.868 0.064 0.000 1.127 83 T HN 0.336 nan 8.240 nan 0.000 0.488 84 N N 2.117 120.801 118.700 -0.026 0.000 2.452 84 N HA 0.200 4.941 4.740 0.002 0.000 0.277 84 N C -2.076 173.357 175.510 -0.129 0.000 1.078 84 N CA -0.607 52.459 53.050 0.026 0.000 0.947 84 N CB 1.137 39.635 38.487 0.018 0.000 1.655 84 N HN 0.629 nan 8.380 nan 0.000 0.490 85 H N 0.381 119.452 119.070 0.001 0.000 2.691 85 H HA 0.495 5.052 4.556 0.002 0.000 0.281 85 H C -0.290 175.031 175.328 -0.011 0.000 1.121 85 H CA -0.233 55.816 56.048 0.001 0.000 1.254 85 H CB 0.908 30.675 29.762 0.009 0.000 1.390 85 H HN 0.475 nan 8.280 nan 0.000 0.491 86 S N 1.945 117.672 115.700 0.045 0.000 2.730 86 S HA 0.497 4.968 4.470 0.002 0.000 0.284 86 S C 0.145 174.758 174.600 0.022 0.000 1.153 86 S CA -0.934 57.265 58.200 -0.002 0.000 0.995 86 S CB 1.145 64.326 63.200 -0.032 0.000 1.058 86 S HN 0.355 nan 8.310 nan 0.000 0.552 87 L N 1.883 123.100 121.223 -0.010 0.000 2.312 87 L HA 0.379 4.720 4.340 0.002 0.000 0.281 87 L C 1.093 177.987 176.870 0.039 0.000 1.070 87 L CA -0.616 54.238 54.840 0.023 0.000 0.805 87 L CB 1.038 43.065 42.059 -0.053 0.000 1.174 87 L HN 0.776 nan 8.230 nan 0.000 0.434 88 T N -1.223 113.382 114.554 0.085 0.000 2.802 88 T HA -0.038 4.313 4.350 0.002 0.000 0.305 88 T C 1.016 175.797 174.700 0.136 0.000 1.053 88 T CA 0.093 62.255 62.100 0.103 0.000 1.058 88 T CB 0.453 69.387 68.868 0.111 0.000 0.988 88 T HN 0.495 nan 8.240 nan 0.000 0.539 89 Y N 1.378 121.700 120.300 0.036 0.000 2.181 89 Y HA -0.052 4.499 4.550 0.002 0.000 0.288 89 Y C 2.417 178.394 175.900 0.128 0.000 1.146 89 Y CA 2.063 60.203 58.100 0.068 0.000 1.164 89 Y CB -0.365 38.112 38.460 0.028 0.000 0.982 89 Y HN 0.784 nan 8.280 nan 0.000 0.515 90 E N 0.249 120.569 120.200 0.200 0.000 2.160 90 E HA -0.184 4.167 4.350 0.002 0.000 0.195 90 E C 1.767 178.408 176.600 0.069 0.000 0.991 90 E CA 1.435 57.907 56.400 0.120 0.000 0.810 90 E CB -0.359 29.416 29.700 0.125 0.000 0.742 90 E HN 0.515 nan 8.360 nan 0.000 0.466 91 D N -0.490 119.968 120.400 0.096 0.000 2.084 91 D HA -0.183 4.457 4.640 0.002 0.000 0.194 91 D C 1.861 178.136 176.300 -0.041 0.000 0.990 91 D CA 1.043 55.103 54.000 0.099 0.000 0.826 91 D CB -0.539 40.356 40.800 0.158 0.000 0.971 91 D HN 0.268 nan 8.370 nan 0.000 0.453 92 Y N 1.672 121.860 120.300 -0.187 0.000 2.165 92 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 92 Y C 2.225 177.987 175.900 -0.231 0.000 1.155 92 Y CA 1.285 59.250 58.100 -0.226 0.000 1.164 92 Y CB -0.510 37.756 38.460 -0.324 0.000 0.978 92 Y HN -0.077 nan 8.280 nan 0.000 0.513 93 I N 0.196 120.529 120.570 -0.394 0.000 2.163 93 I HA -0.350 3.821 4.170 0.002 0.000 0.243 93 I C 2.041 177.989 176.117 -0.281 0.000 1.085 93 I CA 1.778 62.836 61.300 -0.403 0.000 1.347 93 I CB -0.543 37.359 38.000 -0.164 0.000 1.044 93 I HN 0.253 nan 8.210 nan 0.000 0.408 94 D N 0.920 121.235 120.400 -0.143 0.000 2.092 94 D HA -0.164 4.477 4.640 0.002 0.000 0.193 94 D C 2.296 178.539 176.300 -0.095 0.000 0.994 94 D CA 1.339 55.325 54.000 -0.023 0.000 0.828 94 D CB -0.404 40.447 40.800 0.084 0.000 0.963 94 D HN 0.219 nan 8.370 nan 0.000 0.450 95 L N 0.716 121.729 121.223 -0.349 0.000 1.989 95 L HA -0.171 4.170 4.340 0.002 0.000 0.211 95 L C 2.512 179.006 176.870 -0.627 0.000 1.071 95 L CA 1.263 55.804 54.840 -0.498 0.000 0.749 95 L CB -0.450 41.273 42.059 -0.560 0.000 0.890 95 L HN 0.030 nan 8.230 nan 0.000 0.431 96 E N 0.487 120.176 120.200 -0.851 0.000 2.085 96 E HA -0.263 4.088 4.350 0.002 0.000 0.194 96 E C 2.166 178.535 176.600 -0.386 0.000 0.994 96 E CA 1.582 57.478 56.400 -0.840 0.000 0.801 96 E CB -0.027 29.210 29.700 -0.771 0.000 0.743 96 E HN 0.445 nan 8.360 nan 0.000 0.453 97 A N 0.211 122.892 122.820 -0.233 0.000 1.940 97 A HA -0.198 4.123 4.320 0.002 0.000 0.219 97 A C 1.997 179.613 177.584 0.052 0.000 1.176 97 A CA 1.569 53.568 52.037 -0.064 0.000 0.631 97 A CB -1.165 17.831 19.000 -0.008 0.000 0.814 97 A HN 0.539 nan 8.150 nan 0.000 0.446 98 W N 0.448 121.723 121.300 -0.042 0.000 2.409 98 W HA 0.032 4.693 4.660 0.001 0.000 0.299 98 W C 2.464 178.994 176.519 0.019 0.000 1.203 98 W CA 1.514 58.894 57.345 0.058 0.000 1.298 98 W CB -0.366 29.269 29.460 0.292 0.000 1.127 98 W HN 0.347 nan 8.180 nan 0.000 0.528 99 A N 0.690 123.520 122.820 0.017 0.000 1.997 99 A HA -0.254 4.067 4.320 0.002 0.000 0.221 99 A C 2.037 179.503 177.584 -0.196 0.000 1.172 99 A CA 2.068 54.058 52.037 -0.080 0.000 0.645 99 A CB -0.703 18.267 19.000 -0.050 0.000 0.813 99 A HN 0.431 nan 8.150 nan 0.000 0.454 100 R N -1.002 119.402 120.500 -0.160 0.000 2.161 100 R HA 0.032 4.373 4.340 0.002 0.000 0.213 100 R C 2.123 178.324 176.300 -0.164 0.000 1.055 100 R CA 0.936 56.957 56.100 -0.132 0.000 0.996 100 R CB -0.120 30.133 30.300 -0.079 0.000 0.901 100 R HN 0.488 nan 8.270 nan 0.000 0.456 101 K N 0.253 120.527 120.400 -0.210 0.000 2.001 101 K HA -0.063 4.258 4.320 0.002 0.000 0.208 101 K C 1.768 178.183 176.600 -0.308 0.000 1.048 101 K CA 1.244 57.402 56.287 -0.215 0.000 0.932 101 K CB 0.050 32.452 32.500 -0.162 0.000 0.715 101 K HN -0.001 nan 8.250 nan 0.000 0.437 102 V N 1.481 121.064 119.914 -0.551 0.000 3.380 102 V HA -0.055 4.066 4.120 0.002 0.000 0.268 102 V C 0.028 175.924 176.094 -0.330 0.000 1.168 102 V CA 0.369 62.348 62.300 -0.535 0.000 1.156 102 V CB -0.760 30.475 31.823 -0.980 0.000 0.785 102 V HN 0.403 nan 8.190 nan 0.000 0.487 103 R N -1.056 119.285 120.500 -0.265 0.000 3.261 103 R HA -0.150 4.191 4.340 0.002 0.000 0.257 103 R C -0.092 176.118 176.300 -0.151 0.000 1.014 103 R CA 0.915 56.910 56.100 -0.176 0.000 0.681 103 R CB -2.485 27.740 30.300 -0.125 0.000 1.155 103 R HN 0.564 nan 8.270 nan 0.000 0.424 104 A N 0.389 123.126 122.820 -0.137 0.000 2.386 104 A HA 0.676 4.997 4.320 0.002 0.000 0.311 104 A C -0.282 177.350 177.584 0.080 0.000 1.068 104 A CA -0.806 51.225 52.037 -0.010 0.000 0.743 104 A CB 0.877 19.896 19.000 0.032 0.000 1.258 104 A HN 0.388 nan 8.150 nan 0.000 0.429 105 H N -0.225 118.950 119.070 0.175 0.000 2.852 105 H HA 0.419 4.976 4.556 0.002 0.000 0.362 105 H C -1.064 174.472 175.328 0.347 0.000 1.122 105 H CA 1.700 57.874 56.048 0.210 0.000 1.419 105 H CB 0.422 30.265 29.762 0.136 0.000 1.401 105 H HN 0.545 nan 8.280 nan 0.000 0.609 106 F N 1.588 121.677 119.950 0.233 0.000 2.588 106 F HA 0.277 4.805 4.527 0.001 0.000 0.314 106 F C -1.408 174.471 175.800 0.132 0.000 1.134 106 F CA -0.535 57.541 58.000 0.126 0.000 0.961 106 F CB 1.549 40.580 39.000 0.052 0.000 1.239 106 F HN 0.656 nan 8.300 nan 0.000 0.448 107 Q N 6.272 125.780 119.800 -0.488 0.000 2.377 107 Q HA 0.793 5.134 4.340 0.002 0.000 0.279 107 Q C -1.769 173.918 176.000 -0.522 0.000 1.049 107 Q CA -1.088 54.541 55.803 -0.291 0.000 0.825 107 Q CB 3.135 31.842 28.738 -0.053 0.000 1.401 107 Q HN 0.727 nan 8.270 nan 0.000 0.404 108 I N -2.097 118.319 120.570 -0.256 0.000 2.740 108 I HA 0.656 4.827 4.170 0.002 0.000 0.303 108 I C -0.926 175.153 176.117 -0.063 0.000 1.044 108 I CA -1.081 60.084 61.300 -0.224 0.000 1.064 108 I CB 2.421 40.295 38.000 -0.210 0.000 1.249 108 I HN 0.655 nan 8.210 nan 0.000 0.433 109 E N 2.530 122.670 120.200 -0.099 0.000 2.199 109 E HA 0.456 4.807 4.350 0.002 0.000 0.269 109 E C -0.635 175.885 176.600 -0.133 0.000 0.899 109 E CA -0.754 55.631 56.400 -0.025 0.000 0.772 109 E CB 2.401 32.140 29.700 0.065 0.000 1.155 109 E HN 0.821 nan 8.360 nan 0.000 0.408 110 T N -1.254 113.314 114.554 0.022 0.000 2.889 110 T HA 0.373 4.724 4.350 0.002 0.000 0.278 110 T C -2.130 172.626 174.700 0.093 0.000 0.995 110 T CA -2.006 60.079 62.100 -0.024 0.000 0.966 110 T CB 1.239 70.174 68.868 0.112 0.000 1.237 110 T HN 0.059 nan 8.240 nan 0.000 0.591 111 P HA 0.196 nan 4.420 nan 0.000 0.242 111 P C 0.171 177.497 177.300 0.044 0.000 1.197 111 P CA 0.592 63.818 63.100 0.210 0.000 0.765 111 P CB 0.101 31.893 31.700 0.153 0.000 0.936 112 D N -2.985 117.396 120.400 -0.032 0.000 2.504 112 D HA 0.138 4.779 4.640 0.002 0.000 0.276 112 D C 0.174 176.065 176.300 -0.681 0.000 1.073 112 D CA 0.672 54.466 54.000 -0.343 0.000 0.905 112 D CB 0.601 41.235 40.800 -0.277 0.000 1.350 112 D HN 0.164 nan 8.370 nan 0.000 0.496 113 Y N -0.265 120.039 120.300 0.007 0.000 2.609 113 Y HA 0.402 4.953 4.550 0.002 0.000 0.336 113 Y C -0.443 175.391 175.900 -0.111 0.000 1.129 113 Y CA -1.015 57.001 58.100 -0.139 0.000 1.040 113 Y CB 1.893 40.100 38.460 -0.422 0.000 1.310 113 Y HN -0.350 nan 8.280 nan 0.000 0.460 114 I N 2.592 123.187 120.570 0.041 0.000 2.395 114 I HA 0.159 4.330 4.170 0.002 0.000 0.289 114 I C -1.105 174.942 176.117 -0.116 0.000 1.023 114 I CA -0.223 61.089 61.300 0.019 0.000 1.350 114 I CB 0.389 38.412 38.000 0.039 0.000 1.409 114 I HN 0.427 nan 8.210 nan 0.000 0.507 115 Y N 3.892 124.192 120.300 0.001 0.000 2.377 115 Y HA 0.487 5.038 4.550 0.002 0.000 0.339 115 Y C 0.444 176.339 175.900 -0.008 0.000 1.011 115 Y CA -0.464 57.622 58.100 -0.024 0.000 1.093 115 Y CB 2.095 40.505 38.460 -0.083 0.000 1.201 115 Y HN 0.418 nan 8.280 nan 0.000 0.455 116 T N 0.862 115.517 114.554 0.168 0.000 2.909 116 T HA 0.666 5.017 4.350 0.002 0.000 0.299 116 T C -0.116 174.691 174.700 0.178 0.000 1.073 116 T CA -0.251 61.959 62.100 0.184 0.000 0.999 116 T CB 1.233 70.214 68.868 0.188 0.000 1.098 116 T HN 0.704 nan 8.240 nan 0.000 0.477 117 A N 3.294 126.242 122.820 0.213 0.000 2.387 117 A HA 0.348 4.669 4.320 0.002 0.000 0.234 117 A C 0.631 178.423 177.584 0.347 0.000 1.253 117 A CA -0.331 51.807 52.037 0.167 0.000 0.894 117 A CB -0.143 18.942 19.000 0.143 0.000 0.963 117 A HN 0.752 nan 8.150 nan 0.000 0.508 118 N N 1.084 120.003 118.700 0.364 0.000 2.420 118 N HA 0.096 4.837 4.740 0.002 0.000 0.262 118 N C 0.377 176.077 175.510 0.317 0.000 1.144 118 N CA 0.097 53.355 53.050 0.347 0.000 0.952 118 N CB 1.153 39.901 38.487 0.435 0.000 1.081 118 N HN 0.343 nan 8.380 nan 0.000 0.480 119 K N 0.536 121.063 120.400 0.212 0.000 2.217 119 K HA -0.021 4.300 4.320 0.002 0.000 0.202 119 K C -0.417 176.184 176.600 0.001 0.000 1.051 119 K CA 0.733 57.011 56.287 -0.015 0.000 0.952 119 K CB 0.254 32.736 32.500 -0.030 0.000 0.736 119 K HN 0.401 nan 8.250 nan 0.000 0.453 120 D N 1.355 121.822 120.400 0.110 0.000 2.485 120 D HA 0.188 4.829 4.640 0.002 0.000 0.221 120 D C -0.312 176.065 176.300 0.129 0.000 1.112 120 D CA -0.114 53.958 54.000 0.121 0.000 0.911 120 D CB 0.351 41.261 40.800 0.183 0.000 1.019 120 D HN 0.025 nan 8.370 nan 0.000 0.516 121 I N 1.068 121.649 120.570 0.018 0.000 2.618 121 I HA -0.037 4.134 4.170 0.002 0.000 0.284 121 I C 1.195 177.179 176.117 -0.221 0.000 1.146 121 I CA -0.101 61.177 61.300 -0.037 0.000 1.425 121 I CB 0.690 38.678 38.000 -0.019 0.000 1.383 121 I HN 0.159 nan 8.210 nan 0.000 0.562 122 S N 4.961 120.420 115.700 -0.402 0.000 2.537 122 S HA 0.147 4.618 4.470 0.002 0.000 0.286 122 S C 1.344 175.740 174.600 -0.340 0.000 1.299 122 S CA -0.025 57.839 58.200 -0.560 0.000 1.067 122 S CB 1.081 63.990 63.200 -0.486 0.000 0.864 122 S HN 0.734 nan 8.310 nan 0.000 0.494 123 A N 5.099 127.673 122.820 -0.411 0.000 1.958 123 A HA -0.125 4.196 4.320 0.002 0.000 0.221 123 A C 1.562 178.833 177.584 -0.522 0.000 1.178 123 A CA 1.877 53.637 52.037 -0.460 0.000 0.642 123 A CB -1.041 17.609 19.000 -0.584 0.000 0.816 123 A HN 0.982 nan 8.150 nan 0.000 0.453 124 Y N 0.012 120.071 120.300 -0.402 0.000 2.457 124 Y HA -0.060 4.491 4.550 0.002 0.000 0.292 124 Y C 2.780 178.553 175.900 -0.212 0.000 1.125 124 Y CA 1.454 59.297 58.100 -0.428 0.000 1.254 124 Y CB -0.583 37.507 38.460 -0.617 0.000 1.012 124 Y HN 0.273 nan 8.280 nan 0.000 0.555 125 T N 0.212 114.750 114.554 -0.027 0.000 2.851 125 T HA -0.084 4.267 4.350 0.002 0.000 0.262 125 T C 1.916 176.631 174.700 0.026 0.000 1.043 125 T CA 1.024 63.153 62.100 0.049 0.000 1.140 125 T CB -0.169 68.719 68.868 0.034 0.000 0.872 125 T HN 0.105 nan 8.240 nan 0.000 0.446 126 I N 2.069 122.609 120.570 -0.051 0.000 2.208 126 I HA -0.142 4.029 4.170 0.002 0.000 0.245 126 I C 2.873 178.982 176.117 -0.014 0.000 1.097 126 I CA 1.158 62.431 61.300 -0.045 0.000 1.363 126 I CB -1.667 36.267 38.000 -0.111 0.000 1.051 126 I HN 0.178 nan 8.210 nan 0.000 0.413 127 A N 0.770 123.553 122.820 -0.062 0.000 1.877 127 A HA -0.247 4.074 4.320 0.002 0.000 0.216 127 A C 2.348 180.013 177.584 0.135 0.000 1.186 127 A CA 1.928 53.959 52.037 -0.009 0.000 0.620 127 A CB -0.660 18.267 19.000 -0.121 0.000 0.822 127 A HN 0.452 nan 8.150 nan 0.000 0.443 128 E N 0.062 120.372 120.200 0.183 0.000 2.077 128 E HA -0.169 4.182 4.350 0.002 0.000 0.193 128 E C 2.119 178.815 176.600 0.160 0.000 0.989 128 E CA 1.686 58.233 56.400 0.245 0.000 0.800 128 E CB -0.399 29.523 29.700 0.370 0.000 0.746 128 E HN 0.477 nan 8.360 nan 0.000 0.452 129 S N -1.403 114.379 115.700 0.136 0.000 2.374 129 S HA -0.242 4.229 4.470 0.002 0.000 0.227 129 S C 1.911 176.581 174.600 0.117 0.000 1.037 129 S CA 1.475 59.739 58.200 0.107 0.000 1.024 129 S CB -0.588 62.669 63.200 0.095 0.000 0.861 129 S HN 0.584 nan 8.310 nan 0.000 0.456 130 Y N 1.292 121.599 120.300 0.011 0.000 2.206 130 Y HA 0.174 4.725 4.550 0.001 0.000 0.292 130 Y C 1.957 177.858 175.900 0.002 0.000 1.123 130 Y CA 1.482 59.581 58.100 -0.001 0.000 1.142 130 Y CB -0.254 38.199 38.460 -0.011 0.000 1.006 130 Y HN 0.238 nan 8.280 nan 0.000 0.518 131 L N -1.652 119.644 121.223 0.123 0.000 2.068 131 L HA -0.134 4.207 4.340 0.002 0.000 0.204 131 L C 2.223 179.078 176.870 -0.026 0.000 1.076 131 L CA 0.816 55.682 54.840 0.043 0.000 0.753 131 L CB -0.720 41.418 42.059 0.132 0.000 0.910 131 L HN -0.029 nan 8.230 nan 0.000 0.439 132 V N -0.826 119.094 119.914 0.009 0.000 3.141 132 V HA -0.064 4.057 4.120 0.002 0.000 0.265 132 V C 1.004 177.054 176.094 -0.072 0.000 1.126 132 V CA 0.563 62.846 62.300 -0.027 0.000 1.141 132 V CB -0.748 31.078 31.823 0.005 0.000 0.743 132 V HN 0.486 nan 8.190 nan 0.000 0.492 136 I N 1.990 122.589 120.570 0.049 0.000 2.331 136 I HA 0.306 4.477 4.170 0.002 0.000 0.292 136 I C -0.238 175.815 176.117 -0.106 0.000 0.998 136 I CA -0.210 61.081 61.300 -0.014 0.000 1.267 136 I CB 1.523 39.535 38.000 0.020 0.000 1.386 136 I HN 0.519 nan 8.210 nan 0.000 0.476 137 Q N 5.416 125.049 119.800 -0.278 0.000 2.325 137 Q HA 0.254 4.595 4.340 0.002 0.000 0.262 137 Q C -1.153 174.792 176.000 -0.092 0.000 0.968 137 Q CA -0.780 54.839 55.803 -0.308 0.000 0.877 137 Q CB 2.142 30.480 28.738 -0.667 0.000 1.253 137 Q HN 0.514 nan 8.270 nan 0.000 0.448 138 Y N 3.971 124.236 120.300 -0.058 0.000 2.436 138 Y HA 0.248 4.799 4.550 0.002 0.000 0.343 138 Y C -0.944 174.998 175.900 0.070 0.000 1.008 138 Y CA -0.299 57.816 58.100 0.025 0.000 1.241 138 Y CB 0.521 38.994 38.460 0.022 0.000 1.153 138 Y HN 0.398 nan 8.280 nan 0.000 0.521 139 R N 6.033 126.134 120.500 -0.665 0.000 2.476 139 R HA 0.151 4.492 4.340 0.002 0.000 0.305 139 R C -0.616 175.305 176.300 -0.631 0.000 0.965 139 R CA -0.848 54.921 56.100 -0.552 0.000 0.867 139 R CB 1.465 31.713 30.300 -0.086 0.000 1.176 139 R HN 0.881 nan 8.270 nan 0.000 0.447 140 E N 2.558 122.419 120.200 -0.565 0.000 2.442 140 E HA -0.046 4.305 4.350 0.002 0.000 0.262 140 E C 0.602 177.177 176.600 -0.042 0.000 1.004 140 E CA -0.083 56.212 56.400 -0.175 0.000 0.928 140 E CB 1.051 30.753 29.700 0.003 0.000 0.937 140 E HN 0.207 nan 8.360 nan 0.000 0.446 141 V N 3.283 123.221 119.914 0.040 0.000 2.794 141 V HA -0.271 3.850 4.120 0.002 0.000 0.260 141 V C 2.204 178.377 176.094 0.133 0.000 1.103 141 V CA 2.571 64.940 62.300 0.114 0.000 1.125 141 V CB -0.726 31.143 31.823 0.077 0.000 0.702 141 V HN 0.805 nan 8.190 nan 0.000 0.494 142 S N -1.511 114.240 115.700 0.085 0.000 2.603 142 S HA 0.076 4.547 4.470 0.002 0.000 0.220 142 S C 1.243 175.888 174.600 0.076 0.000 0.967 142 S CA 0.483 58.737 58.200 0.091 0.000 0.920 142 S CB 0.033 63.270 63.200 0.062 0.000 0.773 142 S HN 0.692 nan 8.310 nan 0.000 0.529 143 E N 1.023 121.254 120.200 0.051 0.000 2.641 143 E HA 0.132 4.483 4.350 0.002 0.000 0.224 143 E C -0.618 175.975 176.600 -0.011 0.000 0.951 143 E CA 0.059 56.467 56.400 0.013 0.000 1.102 143 E CB 0.902 30.595 29.700 -0.011 0.000 1.091 143 E HN 0.401 nan 8.360 nan 0.000 0.507 144 T N 4.205 118.763 114.554 0.008 0.000 2.784 144 T HA 0.150 4.501 4.350 0.002 0.000 0.291 144 T C -2.439 172.214 174.700 -0.078 0.000 0.942 144 T CA -0.946 61.082 62.100 -0.121 0.000 1.161 144 T CB 0.506 69.272 68.868 -0.170 0.000 0.885 144 T HN -0.103 nan 8.240 nan 0.000 0.534 145 P HA 0.122 nan 4.420 nan 0.000 0.264 145 P C 0.734 177.914 177.300 -0.200 0.000 1.183 145 P CA -0.176 62.822 63.100 -0.170 0.000 0.763 145 P CB 0.577 32.175 31.700 -0.169 0.000 0.807 146 R N 2.055 122.361 120.500 -0.323 0.000 2.276 146 R HA -0.059 4.282 4.340 0.002 0.000 0.203 146 R C 0.682 176.795 176.300 -0.312 0.000 1.017 146 R CA 1.050 56.787 56.100 -0.604 0.000 1.010 146 R CB -0.079 29.841 30.300 -0.634 0.000 0.900 146 R HN 0.612 nan 8.270 nan 0.000 0.469 147 D N -0.611 119.678 120.400 -0.185 0.000 2.402 147 D HA -0.004 4.637 4.640 0.002 0.000 0.216 147 D C 0.127 176.377 176.300 -0.084 0.000 1.128 147 D CA -0.325 53.608 54.000 -0.112 0.000 0.833 147 D CB 0.043 40.792 40.800 -0.085 0.000 0.971 147 D HN -0.112 nan 8.370 nan 0.000 0.503 148 L N 1.253 122.410 121.223 -0.110 0.000 2.506 148 L HA 0.140 4.481 4.340 0.002 0.000 0.281 148 L C 0.621 177.443 176.870 -0.080 0.000 1.228 148 L CA 0.643 55.414 54.840 -0.115 0.000 0.850 148 L CB 0.671 42.587 42.059 -0.239 0.000 1.110 148 L HN -0.090 nan 8.230 nan 0.000 0.496 149 T N 5.481 119.998 114.554 -0.062 0.000 2.794 149 T HA 0.389 4.740 4.350 0.002 0.000 0.304 149 T C 0.499 175.125 174.700 -0.124 0.000 0.973 149 T CA -0.145 61.913 62.100 -0.070 0.000 0.972 149 T CB -0.453 68.389 68.868 -0.043 0.000 0.952 149 T HN 0.257 nan 8.240 nan 0.000 0.509 150 I N 3.267 123.754 120.570 -0.139 0.000 2.278 150 I HA 0.101 4.272 4.170 0.002 0.000 0.296 150 I C 1.217 177.189 176.117 -0.242 0.000 1.121 150 I CA -0.149 61.035 61.300 -0.194 0.000 1.267 150 I CB 0.747 38.646 38.000 -0.169 0.000 1.447 150 I HN 0.596 nan 8.210 nan 0.000 0.509 151 S N 4.398 119.848 115.700 -0.417 0.000 2.458 151 S HA 0.090 4.561 4.470 0.002 0.000 0.223 151 S C 0.592 174.901 174.600 -0.486 0.000 1.019 151 S CA 0.436 58.284 58.200 -0.587 0.000 0.937 151 S CB 0.142 62.502 63.200 -1.400 0.000 0.788 151 S HN 0.566 nan 8.310 nan 0.000 0.511 152 K N 0.053 120.198 120.400 -0.426 0.000 2.561 152 K HA 0.632 4.953 4.320 0.002 0.000 0.254 152 K C -1.428 175.017 176.600 -0.257 0.000 0.942 152 K CA -0.283 55.839 56.287 -0.275 0.000 0.818 152 K CB 1.941 34.320 32.500 -0.202 0.000 1.306 152 K HN 0.155 nan 8.250 nan 0.000 0.435 156 V N 4.478 124.617 119.914 0.375 0.000 2.407 156 V HA 0.809 4.930 4.120 0.002 0.000 0.291 156 V C -1.276 174.864 176.094 0.076 0.000 1.018 156 V CA 0.238 62.635 62.300 0.160 0.000 0.842 156 V CB 1.442 33.374 31.823 0.182 0.000 0.996 156 V HN 0.849 nan 8.190 nan 0.000 0.426 157 D N 3.628 123.960 120.400 -0.113 0.000 2.792 157 D HA 0.239 4.880 4.640 0.002 0.000 0.335 157 D C -1.415 174.679 176.300 -0.344 0.000 1.353 157 D CA -0.367 53.564 54.000 -0.115 0.000 0.839 157 D CB 1.434 42.306 40.800 0.120 0.000 1.396 157 D HN 0.380 nan 8.370 nan 0.000 0.479 158 Y N 0.726 121.051 120.300 0.042 0.000 2.597 158 Y HA 0.115 4.666 4.550 0.001 0.000 0.336 158 Y C -1.149 174.738 175.900 -0.021 0.000 1.216 158 Y CA -0.785 57.345 58.100 0.049 0.000 1.463 158 Y CB -0.039 38.507 38.460 0.145 0.000 1.303 158 Y HN 0.224 nan 8.280 nan 0.000 0.576 159 P HA -0.274 nan 4.420 nan 0.000 0.217 159 P C 1.180 178.532 177.300 0.086 0.000 1.151 159 P CA 2.133 65.280 63.100 0.079 0.000 0.849 159 P CB 0.091 31.852 31.700 0.101 0.000 0.787 160 Q N -1.092 118.777 119.800 0.115 0.000 2.297 160 Q HA -0.056 4.285 4.340 0.002 0.000 0.204 160 Q C 1.589 177.633 176.000 0.073 0.000 0.962 160 Q CA 1.272 57.121 55.803 0.078 0.000 0.879 160 Q CB -0.852 27.922 28.738 0.060 0.000 0.947 160 Q HN 0.114 nan 8.270 nan 0.000 0.462 161 V N 0.920 120.899 119.914 0.109 0.000 2.599 161 V HA -0.134 3.987 4.120 0.002 0.000 0.245 161 V C 2.265 178.390 176.094 0.051 0.000 1.046 161 V CA 0.624 62.975 62.300 0.084 0.000 1.065 161 V CB -0.192 31.715 31.823 0.140 0.000 0.703 161 V HN 0.334 nan 8.190 nan 0.000 0.464 162 I N 0.114 120.720 120.570 0.061 0.000 2.226 162 I HA -0.141 4.030 4.170 0.002 0.000 0.245 162 I C 2.595 178.738 176.117 0.044 0.000 1.100 162 I CA 1.338 62.670 61.300 0.054 0.000 1.374 162 I CB -1.174 36.854 38.000 0.047 0.000 1.057 162 I HN 0.335 nan 8.210 nan 0.000 0.413 163 E N 0.397 120.622 120.200 0.041 0.000 2.171 163 E HA -0.265 4.086 4.350 0.002 0.000 0.197 163 E C 2.104 178.722 176.600 0.030 0.000 0.997 163 E CA 1.151 57.572 56.400 0.035 0.000 0.810 163 E CB -0.167 29.552 29.700 0.033 0.000 0.738 163 E HN 0.433 nan 8.360 nan 0.000 0.467 164 Q N 0.126 119.937 119.800 0.019 0.000 2.137 164 Q HA -0.030 4.311 4.340 0.002 0.000 0.198 164 Q C 2.170 178.170 176.000 -0.000 0.000 0.960 164 Q CA 0.609 56.413 55.803 0.003 0.000 0.847 164 Q CB -0.044 28.683 28.738 -0.018 0.000 0.915 164 Q HN 0.113 nan 8.270 nan 0.000 0.448 165 V N 0.476 120.382 119.914 -0.013 0.000 2.270 165 V HA -0.243 3.878 4.120 0.002 0.000 0.245 165 V C 2.144 178.304 176.094 0.111 0.000 1.043 165 V CA 1.896 64.191 62.300 -0.007 0.000 1.014 165 V CB -0.523 31.244 31.823 -0.092 0.000 0.645 165 V HN 0.316 nan 8.190 nan 0.000 0.447 166 K N 0.189 120.637 120.400 0.079 0.000 2.059 166 K HA -0.267 4.054 4.320 0.002 0.000 0.212 166 K C 2.293 178.938 176.600 0.075 0.000 1.050 166 K CA 1.872 58.208 56.287 0.082 0.000 0.927 166 K CB -0.488 32.051 32.500 0.064 0.000 0.714 166 K HN 0.491 nan 8.250 nan 0.000 0.447 167 A N 1.409 124.266 122.820 0.063 0.000 1.877 167 A HA -0.111 4.210 4.320 0.002 0.000 0.216 167 A C 1.155 178.778 177.584 0.066 0.000 1.186 167 A CA 1.107 53.174 52.037 0.051 0.000 0.620 167 A CB -0.348 18.674 19.000 0.037 0.000 0.822 167 A HN 0.307 nan 8.150 nan 0.000 0.443 171 Q N 0.809 120.445 119.800 -0.274 0.000 2.124 171 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 171 Q C 1.455 177.361 176.000 -0.157 0.000 0.977 171 Q CA 2.379 58.084 55.803 -0.162 0.000 0.850 171 Q CB -0.317 28.348 28.738 -0.120 0.000 0.901 171 Q HN 0.573 nan 8.270 nan 0.000 0.429 172 D N -0.906 119.354 120.400 -0.233 0.000 2.127 172 D HA -0.207 4.434 4.640 0.002 0.000 0.190 172 D C 1.357 177.641 176.300 -0.025 0.000 1.000 172 D CA 1.512 55.412 54.000 -0.166 0.000 0.839 172 D CB -0.271 40.393 40.800 -0.227 0.000 0.955 172 D HN 0.299 nan 8.370 nan 0.000 0.446 173 F N 0.661 120.537 119.950 -0.123 0.000 2.202 173 F HA -0.019 4.509 4.527 0.001 0.000 0.301 173 F C 2.383 178.196 175.800 0.022 0.000 1.082 173 F CA 0.792 58.813 58.000 0.035 0.000 1.313 173 F CB -0.800 38.295 39.000 0.158 0.000 1.024 173 F HN 0.058 nan 8.300 nan 0.000 0.495 174 K N -0.123 120.362 120.400 0.141 0.000 2.217 174 K HA -0.114 4.207 4.320 0.002 0.000 0.202 174 K C 1.474 178.083 176.600 0.016 0.000 1.051 174 K CA 1.259 57.599 56.287 0.089 0.000 0.952 174 K CB -0.071 32.451 32.500 0.036 0.000 0.736 174 K HN 0.126 nan 8.250 nan 0.000 0.453 175 D N 0.071 120.441 120.400 -0.051 0.000 2.216 175 D HA -0.024 4.617 4.640 0.002 0.000 0.208 175 D C 1.815 178.016 176.300 -0.165 0.000 0.960 175 D CA 0.855 54.804 54.000 -0.085 0.000 0.861 175 D CB 0.071 40.818 40.800 -0.088 0.000 0.985 175 D HN 0.072 nan 8.370 nan 0.000 0.493 176 R N -0.651 119.643 120.500 -0.344 0.000 2.073 176 R HA 0.062 4.403 4.340 0.002 0.000 0.229 176 R C 0.302 176.203 176.300 -0.664 0.000 1.120 176 R CA 0.808 56.508 56.100 -0.666 0.000 0.967 176 R CB 0.100 29.688 30.300 -1.187 0.000 0.862 176 R HN 0.146 nan 8.270 nan 0.000 0.436 177 F N -1.725 118.253 119.950 0.046 0.000 2.654 177 F HA 0.340 4.868 4.527 0.001 0.000 0.334 177 F C 0.241 176.064 175.800 0.039 0.000 1.078 177 F CA -1.517 56.502 58.000 0.031 0.000 0.986 177 F CB 0.797 39.805 39.000 0.014 0.000 1.362 177 F HN -0.319 nan 8.300 nan 0.000 0.498 178 S N 0.738 116.591 115.700 0.254 0.000 2.499 178 S HA 0.570 5.041 4.470 0.002 0.000 0.275 178 S C -1.047 173.661 174.600 0.179 0.000 1.257 178 S CA -0.395 57.901 58.200 0.160 0.000 1.050 178 S CB 0.153 63.412 63.200 0.100 0.000 0.937 178 S HN 0.464 nan 8.310 nan 0.000 0.490 179 V N 6.232 126.246 119.914 0.167 0.000 2.407 179 V HA 0.582 4.703 4.120 0.002 0.000 0.291 179 V C -0.587 175.587 176.094 0.133 0.000 1.018 179 V CA -0.552 61.854 62.300 0.178 0.000 0.842 179 V CB 1.464 33.420 31.823 0.223 0.000 0.996 179 V HN 0.785 nan 8.190 nan 0.000 0.426 180 V N 4.698 124.686 119.914 0.123 0.000 2.760 180 V HA 0.430 4.551 4.120 0.002 0.000 0.309 180 V C -0.385 175.772 176.094 0.104 0.000 1.077 180 V CA -0.651 61.705 62.300 0.094 0.000 0.910 180 V CB 2.176 34.037 31.823 0.064 0.000 1.008 180 V HN 0.925 nan 8.190 nan 0.000 0.424 181 Q N 2.320 122.175 119.800 0.092 0.000 2.390 181 Q HA 0.298 4.639 4.340 0.002 0.000 0.249 181 Q C 0.769 176.803 176.000 0.057 0.000 0.996 181 Q CA 0.013 55.872 55.803 0.094 0.000 0.899 181 Q CB 1.368 30.154 28.738 0.080 0.000 1.216 181 Q HN 0.920 nan 8.270 nan 0.000 0.465 182 S N 2.478 118.216 115.700 0.063 0.000 2.501 182 S HA 0.366 4.837 4.470 0.002 0.000 0.220 182 S C 0.525 175.123 174.600 -0.004 0.000 0.997 182 S CA 0.191 58.405 58.200 0.024 0.000 0.919 182 S CB 0.487 63.682 63.200 -0.009 0.000 0.778 182 S HN 0.607 nan 8.310 nan 0.000 0.523 183 A N 1.172 123.968 122.820 -0.041 0.000 2.564 183 A HA 0.774 5.095 4.320 0.002 0.000 0.288 183 A C -2.531 174.840 177.584 -0.356 0.000 1.164 183 A CA -1.745 50.107 52.037 -0.308 0.000 0.712 183 A CB 0.239 18.803 19.000 -0.727 0.000 1.303 183 A HN 0.020 nan 8.150 nan 0.000 0.418 184 P HA -0.099 nan 4.420 nan 0.000 0.221 184 P C 0.172 177.336 177.300 -0.226 0.000 1.145 184 P CA 1.768 64.733 63.100 -0.224 0.000 0.795 184 P CB -0.143 31.498 31.700 -0.099 0.000 0.775 185 Y N -5.336 114.831 120.300 -0.222 0.000 2.682 185 Y HA 0.584 5.135 4.550 0.002 0.000 0.251 185 Y C -0.308 175.292 175.900 -0.500 0.000 1.172 185 Y CA -1.653 56.132 58.100 -0.525 0.000 1.186 185 Y CB -0.481 37.262 38.460 -1.196 0.000 1.216 185 Y HN -0.305 nan 8.280 nan 0.000 0.540 186 F N 1.986 121.877 119.950 -0.099 0.000 2.562 186 F HA 0.605 5.133 4.527 0.001 0.000 0.319 186 F C -0.851 174.986 175.800 0.062 0.000 1.154 186 F CA -2.249 55.771 58.000 0.032 0.000 0.931 186 F CB 1.777 40.779 39.000 0.003 0.000 1.198 186 F HN -0.114 nan 8.300 nan 0.000 0.444 187 I N 3.463 124.285 120.570 0.420 0.000 2.411 187 I HA 0.296 4.467 4.170 0.002 0.000 0.284 187 I C -0.376 175.928 176.117 0.312 0.000 1.012 187 I CA -0.525 60.985 61.300 0.350 0.000 1.119 187 I CB 1.631 39.878 38.000 0.410 0.000 1.261 187 I HN 0.503 nan 8.210 nan 0.000 0.448 188 E N 4.568 124.871 120.200 0.171 0.000 2.313 188 E HA 0.590 4.941 4.350 0.002 0.000 0.272 188 E C -0.815 175.828 176.600 0.072 0.000 1.038 188 E CA -0.454 55.983 56.400 0.063 0.000 0.863 188 E CB 2.179 31.874 29.700 -0.009 0.000 1.060 188 E HN 0.292 nan 8.360 nan 0.000 0.402 192 R N 2.528 123.121 120.500 0.155 0.000 2.134 192 R HA -0.144 4.197 4.340 0.002 0.000 0.248 192 R C 0.965 177.293 176.300 0.047 0.000 1.143 192 R CA 2.015 58.172 56.100 0.095 0.000 0.957 192 R CB -0.010 30.320 30.300 0.050 0.000 0.867 192 R HN 0.617 nan 8.270 nan 0.000 0.441 193 R N -0.051 120.475 120.500 0.044 0.000 3.782 193 R HA 0.358 4.699 4.340 0.002 0.000 0.291 193 R C -1.219 175.009 176.300 -0.119 0.000 1.539 193 R CA 0.128 56.227 56.100 -0.001 0.000 1.345 193 R CB 0.784 31.111 30.300 0.045 0.000 1.408 193 R HN 0.095 nan 8.270 nan 0.000 0.654 194 A N 0.936 123.678 122.820 -0.131 0.000 2.332 194 A HA 0.575 4.896 4.320 0.002 0.000 0.300 194 A C -0.625 176.868 177.584 -0.152 0.000 1.153 194 A CA -0.643 51.237 52.037 -0.262 0.000 0.764 194 A CB 1.372 20.293 19.000 -0.132 0.000 1.174 194 A HN 0.533 nan 8.150 nan 0.000 0.467 195 S N 1.656 117.249 115.700 -0.179 0.000 2.618 195 S HA 0.510 4.981 4.470 0.002 0.000 0.277 195 S C 0.355 174.898 174.600 -0.095 0.000 1.138 195 S CA -0.863 57.276 58.200 -0.101 0.000 0.844 195 S CB 1.615 64.766 63.200 -0.083 0.000 1.127 195 S HN 0.539 nan 8.310 nan 0.000 0.474 196 K N 0.413 120.778 120.400 -0.058 0.000 2.211 196 K HA 0.030 4.351 4.320 0.002 0.000 0.203 196 K C 1.736 178.290 176.600 -0.076 0.000 1.050 196 K CA 1.360 57.617 56.287 -0.050 0.000 0.945 196 K CB -0.394 32.090 32.500 -0.026 0.000 0.732 196 K HN 0.783 nan 8.250 nan 0.000 0.451 197 G N -0.420 108.329 108.800 -0.085 0.000 2.887 197 G HA2 -0.010 3.951 3.960 0.002 0.000 0.211 197 G HA3 -0.010 3.951 3.960 0.002 0.000 0.211 197 G C 1.157 175.932 174.900 -0.208 0.000 1.152 197 G CA 0.254 45.285 45.100 -0.115 0.000 0.769 197 G HN 0.355 nan 8.290 nan 0.000 0.541 198 G N -0.541 108.153 108.800 -0.176 0.000 3.088 198 G HA2 0.230 4.191 3.960 0.002 0.000 0.217 198 G HA3 0.230 4.191 3.960 0.002 0.000 0.217 198 G C 1.186 175.966 174.900 -0.200 0.000 1.159 198 G CA 1.025 46.011 45.100 -0.190 0.000 0.760 198 G HN 0.270 nan 8.290 nan 0.000 0.550 199 T N 0.341 114.780 114.554 -0.192 0.000 2.978 199 T HA 0.083 4.434 4.350 0.002 0.000 0.248 199 T C 1.996 176.613 174.700 -0.138 0.000 1.018 199 T CA -0.128 61.894 62.100 -0.129 0.000 1.026 199 T CB 0.195 69.006 68.868 -0.095 0.000 1.032 199 T HN 0.094 nan 8.240 nan 0.000 0.485 200 L N 1.858 122.966 121.223 -0.193 0.000 2.017 200 L HA 0.010 4.351 4.340 0.002 0.000 0.208 200 L C 2.535 179.217 176.870 -0.312 0.000 1.073 200 L CA 1.981 56.702 54.840 -0.198 0.000 0.745 200 L CB -1.059 40.895 42.059 -0.175 0.000 0.894 200 L HN 0.236 nan 8.230 nan 0.000 0.432 201 S N -0.615 114.701 115.700 -0.640 0.000 2.369 201 S HA -0.304 4.167 4.470 0.002 0.000 0.225 201 S C 1.924 176.404 174.600 -0.201 0.000 1.043 201 S CA 1.971 59.784 58.200 -0.645 0.000 1.074 201 S CB -0.498 62.295 63.200 -0.678 0.000 0.962 201 S HN 0.644 nan 8.310 nan 0.000 0.433 202 E N 0.199 120.310 120.200 -0.148 0.000 2.085 202 E HA -0.167 4.184 4.350 0.002 0.000 0.194 202 E C 2.144 178.714 176.600 -0.051 0.000 0.994 202 E CA 1.466 57.834 56.400 -0.054 0.000 0.801 202 E CB -0.336 29.366 29.700 0.003 0.000 0.743 202 E HN 0.511 nan 8.360 nan 0.000 0.453 203 L N 0.569 121.749 121.223 -0.072 0.000 2.027 203 L HA -0.128 4.213 4.340 0.002 0.000 0.206 203 L C 2.270 179.079 176.870 -0.101 0.000 1.074 203 L CA 1.309 56.094 54.840 -0.093 0.000 0.745 203 L CB -0.475 41.520 42.059 -0.106 0.000 0.898 203 L HN -0.063 nan 8.230 nan 0.000 0.433 204 V N 0.521 120.396 119.914 -0.065 0.000 2.380 204 V HA -0.346 3.775 4.120 0.002 0.000 0.251 204 V C 2.194 178.286 176.094 -0.004 0.000 1.063 204 V CA 2.170 64.464 62.300 -0.010 0.000 1.055 204 V CB -0.772 31.119 31.823 0.113 0.000 0.657 204 V HN 0.570 nan 8.190 nan 0.000 0.455 205 D N -0.870 119.530 120.400 -0.000 0.000 2.103 205 D HA -0.158 4.483 4.640 0.002 0.000 0.199 205 D C 2.167 178.454 176.300 -0.021 0.000 0.978 205 D CA 0.887 54.889 54.000 0.003 0.000 0.829 205 D CB -0.449 40.358 40.800 0.012 0.000 0.981 205 D HN 0.473 nan 8.370 nan 0.000 0.464 206 Q N -0.282 119.493 119.800 -0.042 0.000 2.522 206 Q HA -0.052 4.289 4.340 0.002 0.000 0.216 206 Q C 1.231 177.188 176.000 -0.070 0.000 0.986 206 Q CA 0.546 56.318 55.803 -0.053 0.000 0.901 206 Q CB 0.041 28.739 28.738 -0.067 0.000 0.954 206 Q HN 0.341 nan 8.270 nan 0.000 0.502 207 L N -1.474 119.700 121.223 -0.081 0.000 2.959 207 L HA 0.265 4.606 4.340 0.002 0.000 0.259 207 L C 0.827 177.680 176.870 -0.030 0.000 1.185 207 L CA 0.005 54.799 54.840 -0.078 0.000 0.998 207 L CB 0.505 42.477 42.059 -0.144 0.000 1.337 207 L HN 0.231 nan 8.230 nan 0.000 0.555 208 G N 1.413 110.203 108.800 -0.017 0.000 2.249 208 G HA2 -0.275 3.686 3.960 0.002 0.000 0.273 208 G HA3 -0.275 3.686 3.960 0.002 0.000 0.273 208 G C -0.072 174.830 174.900 0.002 0.000 1.036 208 G CA 0.430 45.528 45.100 -0.003 0.000 0.824 208 G HN 0.281 nan 8.290 nan 0.000 0.504 209 L N -1.230 119.995 121.223 0.004 0.000 2.298 209 L HA 0.972 5.313 4.340 0.002 0.000 0.268 209 L C 0.587 177.473 176.870 0.027 0.000 1.010 209 L CA -0.500 54.347 54.840 0.012 0.000 0.812 209 L CB 2.269 44.336 42.059 0.013 0.000 1.331 209 L HN 0.261 nan 8.230 nan 0.000 0.450 210 T N -1.697 112.869 114.554 0.019 0.000 2.864 210 T HA 0.533 4.884 4.350 0.002 0.000 0.299 210 T C 0.767 175.437 174.700 -0.049 0.000 1.166 210 T CA 0.164 62.269 62.100 0.009 0.000 1.007 210 T CB 1.639 70.500 68.868 -0.011 0.000 1.219 210 T HN 0.664 nan 8.240 nan 0.000 0.506 211 A N 1.775 124.496 122.820 -0.165 0.000 1.929 211 A HA -0.192 4.129 4.320 0.002 0.000 0.221 211 A C 1.485 178.928 177.584 -0.235 0.000 1.211 211 A CA 2.984 54.764 52.037 -0.429 0.000 0.657 211 A CB -1.424 17.250 19.000 -0.544 0.000 0.827 211 A HN 0.952 nan 8.150 nan 0.000 0.462 212 D N -0.362 119.953 120.400 -0.141 0.000 2.378 212 D HA 0.010 4.651 4.640 0.002 0.000 0.227 212 D C 0.814 177.080 176.300 -0.057 0.000 1.012 212 D CA 0.860 54.806 54.000 -0.091 0.000 0.905 212 D CB -0.015 40.746 40.800 -0.066 0.000 0.895 212 D HN 0.451 nan 8.370 nan 0.000 0.532 213 D N -0.146 120.226 120.400 -0.047 0.000 2.327 213 D HA 0.020 4.661 4.640 0.002 0.000 0.205 213 D C 0.847 177.143 176.300 -0.007 0.000 0.989 213 D CA 0.177 54.166 54.000 -0.018 0.000 0.873 213 D CB 0.649 41.447 40.800 -0.003 0.000 0.955 213 D HN 0.143 nan 8.370 nan 0.000 0.515 222 N N 0.896 119.601 118.700 0.007 0.000 2.461 222 N HA 0.070 4.811 4.740 0.002 0.000 0.188 222 N C 0.430 175.942 175.510 0.004 0.000 1.134 222 N CA 0.821 53.874 53.050 0.006 0.000 0.878 222 N CB 0.096 38.586 38.487 0.005 0.000 0.972 222 N HN 0.176 nan 8.380 nan 0.000 0.456 223 D N 0.620 121.023 120.400 0.006 0.000 2.363 223 D HA -0.035 4.606 4.640 0.002 0.000 0.226 223 D C 1.662 177.972 176.300 0.016 0.000 1.020 223 D CA -0.061 53.945 54.000 0.010 0.000 0.892 223 D CB 0.100 40.906 40.800 0.010 0.000 0.900 223 D HN 0.157 nan 8.370 nan 0.000 0.531 224 L N 0.983 122.215 121.223 0.015 0.000 1.963 224 L HA -0.163 4.178 4.340 0.002 0.000 0.220 224 L C 1.237 178.124 176.870 0.028 0.000 1.076 224 L CA 1.523 56.374 54.840 0.019 0.000 0.772 224 L CB -1.291 40.778 42.059 0.015 0.000 0.892 224 L HN 0.167 nan 8.230 nan 0.000 0.435 228 K N 0.853 121.289 120.400 0.060 0.000 2.103 228 K HA -0.200 4.121 4.320 0.002 0.000 0.207 228 K C 2.063 178.707 176.600 0.074 0.000 1.048 228 K CA 2.216 58.535 56.287 0.054 0.000 0.930 228 K CB -0.133 32.400 32.500 0.055 0.000 0.716 228 K HN 0.323 nan 8.250 nan 0.000 0.444 229 Y N 1.639 121.936 120.300 -0.005 0.000 2.089 229 Y HA -0.070 4.481 4.550 0.001 0.000 0.282 229 Y C 0.765 176.661 175.900 -0.006 0.000 1.139 229 Y CA 0.699 58.795 58.100 -0.006 0.000 1.123 229 Y CB -0.587 37.868 38.460 -0.008 0.000 0.980 229 Y HN -0.028 nan 8.280 nan 0.000 0.493 230 A N 0.472 123.246 122.820 -0.077 0.000 2.565 230 A HA 0.233 4.554 4.320 0.002 0.000 0.237 230 A C 1.795 179.278 177.584 -0.168 0.000 1.053 230 A CA 0.456 52.396 52.037 -0.161 0.000 0.755 230 A CB -0.450 18.544 19.000 -0.009 0.000 0.980 230 A HN 0.732 nan 8.150 nan 0.000 0.506 231 G N 0.854 109.540 108.800 -0.191 0.000 2.471 231 G HA2 0.121 4.082 3.960 0.002 0.000 0.219 231 G HA3 0.121 4.082 3.960 0.002 0.000 0.219 231 G C 0.523 175.380 174.900 -0.071 0.000 1.125 231 G CA 0.986 46.013 45.100 -0.123 0.000 0.775 231 G HN 0.806 nan 8.290 nan 0.000 0.548 232 L N 1.776 122.964 121.223 -0.059 0.000 2.581 232 L HA 0.638 4.979 4.340 0.002 0.000 0.241 232 L C 0.489 177.349 176.870 -0.016 0.000 1.265 232 L CA -0.974 53.848 54.840 -0.031 0.000 0.954 232 L CB 0.610 42.656 42.059 -0.022 0.000 1.269 232 L HN -0.059 nan 8.230 nan 0.000 0.475 233 G N 2.618 111.410 108.800 -0.013 0.000 2.365 233 G HA2 0.486 4.447 3.960 0.002 0.000 0.293 233 G HA3 0.486 4.447 3.960 0.002 0.000 0.293 233 G C -0.829 174.072 174.900 0.003 0.000 1.128 233 G CA -0.224 44.879 45.100 0.004 0.000 0.971 233 G HN 0.273 nan 8.290 nan 0.000 0.422 234 V N 2.313 122.230 119.914 0.006 0.000 2.459 234 V HA 0.682 4.803 4.120 0.002 0.000 0.295 234 V C 0.697 176.793 176.094 0.004 0.000 1.029 234 V CA -0.516 61.786 62.300 0.003 0.000 0.874 234 V CB 1.189 33.013 31.823 0.001 0.000 0.985 234 V HN 1.013 nan 8.190 nan 0.000 0.438 238 N N 1.255 119.955 118.700 -0.001 0.000 2.276 238 N HA 0.516 5.256 4.740 0.002 0.000 0.212 238 N C 0.778 176.289 175.510 0.002 0.000 1.127 238 N CA 0.241 53.292 53.050 0.001 0.000 0.834 238 N CB 1.123 39.610 38.487 -0.000 0.000 1.014 238 N HN 0.461 nan 8.380 nan 0.000 0.491 239 A N 1.484 124.305 122.820 0.002 0.000 2.425 239 A HA 0.288 4.609 4.320 0.002 0.000 0.242 239 A C 0.673 178.260 177.584 0.004 0.000 1.077 239 A CA -0.657 51.382 52.037 0.003 0.000 0.781 239 A CB 0.066 19.068 19.000 0.003 0.000 1.020 239 A HN 0.463 nan 8.150 nan 0.000 0.494 240 I N -0.517 120.057 120.570 0.005 0.000 2.836 240 I HA 0.131 4.302 4.170 0.002 0.000 0.285 240 I C 0.427 176.547 176.117 0.006 0.000 1.174 240 I CA -0.216 61.088 61.300 0.006 0.000 1.405 240 I CB 0.392 38.396 38.000 0.007 0.000 1.385 240 I HN 0.685 nan 8.210 nan 0.000 0.594 241 D N 3.168 123.572 120.400 0.006 0.000 2.126 241 D HA -0.258 4.383 4.640 0.002 0.000 0.190 241 D C 1.772 178.075 176.300 0.006 0.000 1.001 241 D CA 2.301 56.304 54.000 0.006 0.000 0.841 241 D CB -0.052 40.751 40.800 0.006 0.000 0.949 241 D HN 0.805 nan 8.370 nan 0.000 0.446 242 E N -0.210 119.994 120.200 0.007 0.000 2.077 242 E HA -0.140 4.211 4.350 0.002 0.000 0.193 242 E C 2.073 178.678 176.600 0.008 0.000 0.989 242 E CA 0.643 57.047 56.400 0.007 0.000 0.800 242 E CB 0.046 29.751 29.700 0.008 0.000 0.746 242 E HN 0.026 nan 8.360 nan 0.000 0.452 243 V N 0.722 120.641 119.914 0.008 0.000 2.626 243 V HA -0.204 3.917 4.120 0.002 0.000 0.252 243 V C 2.141 178.240 176.094 0.007 0.000 1.067 243 V CA 1.600 63.905 62.300 0.009 0.000 1.081 243 V CB -0.253 31.575 31.823 0.009 0.000 0.686 243 V HN 0.179 nan 8.190 nan 0.000 0.468 244 K N -0.090 120.313 120.400 0.006 0.000 2.296 244 K HA -0.049 4.272 4.320 0.002 0.000 0.200 244 K C 1.101 177.704 176.600 0.004 0.000 1.048 244 K CA 0.497 56.786 56.287 0.004 0.000 0.966 244 K CB 0.184 32.686 32.500 0.004 0.000 0.754 244 K HN 0.773 nan 8.250 nan 0.000 0.466 245 E N 0.000 120.203 120.200 0.005 0.000 2.725 245 E HA 0.000 4.351 4.350 0.002 0.000 0.291 245 E CA 0.000 56.402 56.400 0.004 0.000 0.976 245 E CB 0.000 29.702 29.700 0.004 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440