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 1clo_1_L DATA FIRST_RESID 1 DATA SEQUENCE QTVLSQSPAI LSASPGEKVT MTcRASSXSV TYIHWYQQKP GSSPKSWIYA DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISRVEA EDAATYYcQH WSSKPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.046 176.000 0.076 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 1 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 2 T N 1.021 115.582 114.554 0.011 0.000 0.690 2 T HA -0.009 4.342 4.350 0.003 0.000 0.758 2 T C -0.522 174.172 174.700 -0.010 0.000 0.990 2 T CA 0.508 62.565 62.100 -0.072 0.000 3.999 2 T CB -1.042 67.653 68.868 -0.289 0.000 2.259 2 T HN 0.691 nan 8.240 nan 0.000 0.391 3 V N 5.238 125.149 119.914 -0.005 0.000 2.483 3 V HA 0.676 4.798 4.120 0.003 0.000 0.295 3 V C 0.221 176.331 176.094 0.027 0.000 1.035 3 V CA -1.009 61.315 62.300 0.040 0.000 0.896 3 V CB 1.545 33.390 31.823 0.037 0.000 0.986 3 V HN 0.760 nan 8.190 nan 0.000 0.447 4 L N 5.396 126.659 121.223 0.065 0.000 2.312 4 L HA 0.541 4.883 4.340 0.003 0.000 0.281 4 L C 0.058 176.967 176.870 0.065 0.000 1.070 4 L CA -0.036 54.835 54.840 0.052 0.000 0.805 4 L CB 1.726 43.823 42.059 0.063 0.000 1.174 4 L HN 0.570 nan 8.230 nan 0.000 0.434 5 S N 2.531 118.269 115.700 0.062 0.000 2.605 5 S HA 0.405 4.877 4.470 0.003 0.000 0.308 5 S C -0.727 173.931 174.600 0.095 0.000 1.113 5 S CA -0.696 57.550 58.200 0.076 0.000 1.049 5 S CB 1.707 64.945 63.200 0.063 0.000 1.001 5 S HN 0.508 nan 8.310 nan 0.000 0.480 6 Q N 1.774 121.642 119.800 0.114 0.000 2.245 6 Q HA 0.697 5.039 4.340 0.003 0.000 0.256 6 Q C -0.581 175.497 176.000 0.130 0.000 0.942 6 Q CA -0.623 55.269 55.803 0.148 0.000 0.896 6 Q CB 1.777 30.623 28.738 0.179 0.000 1.272 6 Q HN 0.757 nan 8.270 nan 0.000 0.442 7 S N 1.065 116.850 115.700 0.142 0.000 2.541 7 S HA 0.694 5.165 4.470 0.003 0.000 0.271 7 S C -2.882 171.781 174.600 0.104 0.000 1.133 7 S CA -1.411 56.853 58.200 0.105 0.000 0.876 7 S CB 2.137 65.386 63.200 0.082 0.000 1.105 7 S HN 0.327 nan 8.310 nan 0.000 0.470 8 P HA 0.422 nan 4.420 nan 0.000 0.278 8 P C 0.808 178.148 177.300 0.067 0.000 1.266 8 P CA -0.495 62.642 63.100 0.062 0.000 0.807 8 P CB 0.939 32.666 31.700 0.045 0.000 1.094 9 A N 1.754 124.607 122.820 0.055 0.000 1.902 9 A HA -0.018 4.303 4.320 0.003 0.000 0.217 9 A C 1.242 178.852 177.584 0.045 0.000 1.181 9 A CA 1.306 53.373 52.037 0.051 0.000 0.623 9 A CB -0.834 18.190 19.000 0.040 0.000 0.818 9 A HN 0.551 nan 8.150 nan 0.000 0.443 10 I N -0.490 120.103 120.570 0.039 0.000 2.498 10 I HA 0.428 4.599 4.170 0.003 0.000 0.290 10 I C -1.331 174.811 176.117 0.043 0.000 1.032 10 I CA -0.718 60.606 61.300 0.040 0.000 1.073 10 I CB 2.124 40.141 38.000 0.028 0.000 1.251 10 I HN 0.137 nan 8.210 nan 0.000 0.426 11 L N 5.582 126.835 121.223 0.050 0.000 2.349 11 L HA 0.518 4.860 4.340 0.003 0.000 0.278 11 L C -0.556 176.343 176.870 0.048 0.000 0.996 11 L CA 0.079 54.943 54.840 0.040 0.000 0.825 11 L CB 1.803 43.878 42.059 0.027 0.000 1.243 11 L HN 0.472 nan 8.230 nan 0.000 0.412 12 S N 3.829 119.557 115.700 0.046 0.000 2.480 12 S HA 0.926 5.397 4.470 0.003 0.000 0.286 12 S C -0.388 174.234 174.600 0.038 0.000 1.180 12 S CA -0.349 57.887 58.200 0.061 0.000 1.075 12 S CB 1.337 64.579 63.200 0.071 0.000 0.996 12 S HN 0.877 nan 8.310 nan 0.000 0.487 13 A N 2.468 125.309 122.820 0.035 0.000 2.520 13 A HA 0.745 5.066 4.320 0.003 0.000 0.298 13 A C -0.402 177.184 177.584 0.003 0.000 1.051 13 A CA -0.746 51.296 52.037 0.008 0.000 0.690 13 A CB 1.355 20.345 19.000 -0.016 0.000 1.281 13 A HN 0.598 nan 8.150 nan 0.000 0.402 14 S N 2.301 117.996 115.700 -0.009 0.000 2.585 14 S HA 0.588 5.059 4.470 0.003 0.000 0.277 14 S C -2.598 171.983 174.600 -0.031 0.000 1.241 14 S CA -0.927 57.260 58.200 -0.022 0.000 1.041 14 S CB 0.873 64.062 63.200 -0.020 0.000 0.987 14 S HN 0.544 nan 8.310 nan 0.000 0.512 15 P HA 0.211 nan 4.420 nan 0.000 0.264 15 P C 0.957 178.235 177.300 -0.037 0.000 1.193 15 P CA 0.979 64.057 63.100 -0.037 0.000 0.763 15 P CB 0.310 31.989 31.700 -0.036 0.000 0.810 16 G N 1.934 110.708 108.800 -0.043 0.000 2.284 16 G HA2 -0.186 3.776 3.960 0.003 0.000 0.216 16 G HA3 -0.186 3.776 3.960 0.003 0.000 0.216 16 G C 0.156 175.027 174.900 -0.048 0.000 1.009 16 G CA -0.417 44.658 45.100 -0.042 0.000 0.625 16 G HN 0.527 nan 8.290 nan 0.000 0.501 17 E N 0.937 121.108 120.200 -0.048 0.000 2.392 17 E HA 0.411 4.763 4.350 0.003 0.000 0.259 17 E C 0.146 176.703 176.600 -0.072 0.000 1.108 17 E CA -0.163 56.206 56.400 -0.051 0.000 0.916 17 E CB 0.827 30.502 29.700 -0.041 0.000 0.989 17 E HN 0.320 nan 8.360 nan 0.000 0.432 18 K N 1.726 122.084 120.400 -0.070 0.000 2.185 18 K HA 0.356 4.677 4.320 0.003 0.000 0.269 18 K C -0.972 175.575 176.600 -0.088 0.000 0.987 18 K CA -0.530 55.703 56.287 -0.090 0.000 0.865 18 K CB 0.987 33.441 32.500 -0.076 0.000 1.090 18 K HN 0.339 nan 8.250 nan 0.000 0.450 19 V N -0.237 119.607 119.914 -0.116 0.000 3.007 19 V HA 0.676 4.798 4.120 0.003 0.000 0.311 19 V C -0.931 175.086 176.094 -0.129 0.000 1.120 19 V CA -0.618 61.619 62.300 -0.106 0.000 0.980 19 V CB 1.883 33.646 31.823 -0.100 0.000 1.033 19 V HN 0.784 nan 8.190 nan 0.000 0.429 20 T N 5.174 119.669 114.554 -0.100 0.000 2.909 20 T HA 0.780 5.131 4.350 0.003 0.000 0.299 20 T C -0.469 174.187 174.700 -0.073 0.000 1.073 20 T CA -0.594 61.444 62.100 -0.102 0.000 0.999 20 T CB 1.608 70.440 68.868 -0.060 0.000 1.098 20 T HN 1.110 nan 8.240 nan 0.000 0.477 21 M N 0.541 120.092 119.600 -0.082 0.000 2.619 21 M HA 0.832 5.313 4.480 0.003 0.000 0.297 21 M C -0.641 175.736 176.300 0.128 0.000 1.229 21 M CA -0.923 54.385 55.300 0.014 0.000 0.860 21 M CB 2.306 34.912 32.600 0.010 0.000 1.741 21 M HN 0.609 nan 8.290 nan 0.000 0.462 22 T N -1.248 113.445 114.554 0.232 0.000 2.908 22 T HA 0.656 5.008 4.350 0.003 0.000 0.290 22 T C -1.144 173.789 174.700 0.388 0.000 1.034 22 T CA -0.743 61.549 62.100 0.319 0.000 1.010 22 T CB 1.755 70.734 68.868 0.186 0.000 1.068 22 T HN 0.957 nan 8.240 nan 0.000 0.481 23 c N 3.281 122.115 118.600 0.389 0.000 2.346 23 c HA 0.737 5.309 4.570 0.003 0.000 0.326 23 c C -0.110 174.092 174.090 0.186 0.000 1.224 23 c CA -0.629 55.814 56.329 0.191 0.000 1.408 23 c CB -0.042 42.411 42.510 -0.096 0.000 2.089 23 c HN 1.072 nan 8.230 nan 0.000 0.456 24 R N 4.182 124.758 120.500 0.126 0.000 2.387 24 R HA 0.686 5.027 4.340 0.003 0.000 0.314 24 R C -0.307 176.035 176.300 0.071 0.000 0.958 24 R CA -0.141 56.024 56.100 0.109 0.000 0.846 24 R CB 1.546 31.895 30.300 0.081 0.000 1.147 24 R HN 0.894 nan 8.270 nan 0.000 0.447 25 A N 2.038 124.901 122.820 0.072 0.000 2.301 25 A HA 0.199 4.520 4.320 0.003 0.000 0.298 25 A C 1.000 178.581 177.584 -0.004 0.000 1.185 25 A CA -0.436 51.604 52.037 0.005 0.000 0.830 25 A CB 0.990 19.984 19.000 -0.010 0.000 1.112 25 A HN 0.925 nan 8.150 nan 0.000 0.508 26 S N 1.401 117.086 115.700 -0.025 0.000 2.507 26 S HA 0.110 4.581 4.470 0.003 0.000 0.235 26 S C 0.737 175.324 174.600 -0.022 0.000 0.988 26 S CA 1.003 59.195 58.200 -0.014 0.000 0.944 26 S CB -0.335 62.859 63.200 -0.010 0.000 0.762 26 S HN 0.709 nan 8.310 nan 0.000 0.526 30 V N 1.984 121.918 119.914 0.033 0.000 3.102 30 V HA 0.751 4.872 4.120 0.003 0.000 0.312 30 V C 0.903 177.012 176.094 0.024 0.000 1.135 30 V CA -0.204 62.095 62.300 -0.002 0.000 1.022 30 V CB 1.156 32.934 31.823 -0.074 0.000 1.056 30 V HN 0.826 nan 8.190 nan 0.000 0.436 31 T N 0.063 114.583 114.554 -0.057 0.000 2.937 31 T HA 0.231 4.582 4.350 0.003 0.000 0.260 31 T C -0.195 174.240 174.700 -0.442 0.000 1.051 31 T CA 1.690 63.644 62.100 -0.243 0.000 1.141 31 T CB -0.270 68.419 68.868 -0.298 0.000 0.879 31 T HN 0.648 nan 8.240 nan 0.000 0.459 32 Y N -0.599 119.672 120.300 -0.048 0.000 2.562 32 Y HA 0.602 5.154 4.550 0.004 0.000 0.345 32 Y C -0.728 174.817 175.900 -0.592 0.000 1.045 32 Y CA -2.339 55.613 58.100 -0.248 0.000 1.028 32 Y CB 1.395 39.738 38.460 -0.195 0.000 1.297 32 Y HN -0.099 nan 8.280 nan 0.000 0.463 33 I N 2.554 122.738 120.570 -0.643 0.000 2.498 33 I HA 0.317 4.488 4.170 0.003 0.000 0.290 33 I C -0.836 174.867 176.117 -0.690 0.000 1.032 33 I CA -0.974 59.852 61.300 -0.790 0.000 1.073 33 I CB 1.640 38.984 38.000 -1.095 0.000 1.251 33 I HN 0.737 nan 8.210 nan 0.000 0.426 34 H N 4.371 123.307 119.070 -0.223 0.000 2.529 34 H HA 0.497 5.054 4.556 0.001 0.000 0.348 34 H C -1.331 173.842 175.328 -0.259 0.000 1.152 34 H CA -0.356 55.617 56.048 -0.126 0.000 1.202 34 H CB 1.495 31.229 29.762 -0.046 0.000 1.562 34 H HN 0.421 nan 8.280 nan 0.000 0.515 35 W N 1.675 122.932 121.300 -0.071 0.000 2.689 35 W HA 0.505 5.163 4.660 -0.005 0.000 0.340 35 W C -1.197 175.183 176.519 -0.231 0.000 1.060 35 W CA -0.613 56.737 57.345 0.008 0.000 1.218 35 W CB 1.045 30.615 29.460 0.183 0.000 1.410 35 W HN 0.463 nan 8.180 nan 0.000 0.528 36 Y N 0.738 121.414 120.300 0.627 0.000 2.477 36 Y HA 0.344 4.887 4.550 -0.011 0.000 0.347 36 Y C -0.171 175.876 175.900 0.246 0.000 0.981 36 Y CA -1.443 56.929 58.100 0.454 0.000 1.033 36 Y CB 2.098 40.794 38.460 0.394 0.000 1.245 36 Y HN 0.298 nan 8.280 nan 0.000 0.455 37 Q N 3.020 122.866 119.800 0.076 0.000 2.307 37 Q HA 0.361 4.703 4.340 0.003 0.000 0.262 37 Q C -1.425 174.403 176.000 -0.287 0.000 0.961 37 Q CA -0.759 54.701 55.803 -0.571 0.000 0.882 37 Q CB 1.653 29.547 28.738 -1.407 0.000 1.264 37 Q HN 0.823 nan 8.270 nan 0.000 0.446 38 Q N 3.831 123.461 119.800 -0.283 0.000 2.310 38 Q HA 0.351 4.693 4.340 0.003 0.000 0.270 38 Q C -1.529 174.371 176.000 -0.167 0.000 1.025 38 Q CA -0.545 55.191 55.803 -0.111 0.000 0.772 38 Q CB 1.484 30.282 28.738 0.100 0.000 1.253 38 Q HN 0.478 nan 8.270 nan 0.000 0.450 39 K N 4.391 124.711 120.400 -0.134 0.000 2.156 39 K HA 0.427 4.748 4.320 0.003 0.000 0.271 39 K C -2.476 174.095 176.600 -0.049 0.000 0.995 39 K CA -1.938 54.286 56.287 -0.105 0.000 0.890 39 K CB 1.224 33.665 32.500 -0.098 0.000 1.073 39 K HN 0.423 nan 8.250 nan 0.000 0.454 40 P HA -0.099 nan 4.420 nan 0.000 0.263 40 P C 0.511 177.806 177.300 -0.008 0.000 1.175 40 P CA 0.909 64.006 63.100 -0.006 0.000 0.761 40 P CB 0.455 32.161 31.700 0.010 0.000 0.794 41 G N 0.950 109.747 108.800 -0.005 0.000 2.184 41 G HA2 -0.220 3.742 3.960 0.003 0.000 0.264 41 G HA3 -0.220 3.742 3.960 0.003 0.000 0.264 41 G C 0.351 175.243 174.900 -0.013 0.000 0.975 41 G CA 0.274 45.369 45.100 -0.008 0.000 0.642 41 G HN 0.640 nan 8.290 nan 0.000 0.536 42 S N -1.030 114.660 115.700 -0.017 0.000 2.671 42 S HA 0.833 5.305 4.470 0.003 0.000 0.299 42 S C 0.268 174.854 174.600 -0.022 0.000 1.116 42 S CA 0.118 58.308 58.200 -0.017 0.000 0.912 42 S CB 1.867 65.058 63.200 -0.016 0.000 1.130 42 S HN 1.333 nan 8.310 nan 0.000 0.501 43 S N 0.936 116.625 115.700 -0.018 0.000 2.672 43 S HA 0.648 5.119 4.470 0.003 0.000 0.276 43 S C -2.999 171.597 174.600 -0.007 0.000 1.207 43 S CA -1.347 56.835 58.200 -0.030 0.000 1.002 43 S CB 0.217 63.400 63.200 -0.029 0.000 0.998 43 S HN 0.324 nan 8.310 nan 0.000 0.542 44 P HA 0.277 nan 4.420 nan 0.000 0.269 44 P C -0.917 176.474 177.300 0.151 0.000 1.209 44 P CA -0.198 62.938 63.100 0.060 0.000 0.776 44 P CB 0.291 31.967 31.700 -0.041 0.000 0.876 45 K N 0.865 121.419 120.400 0.256 0.000 2.324 45 K HA 0.400 4.721 4.320 0.003 0.000 0.253 45 K C -0.216 176.690 176.600 0.511 0.000 0.932 45 K CA -0.757 55.728 56.287 0.331 0.000 0.799 45 K CB 1.728 34.411 32.500 0.305 0.000 1.154 45 K HN 0.254 nan 8.250 nan 0.000 0.425 46 S N 2.190 118.159 115.700 0.448 0.000 2.546 46 S HA -0.042 4.430 4.470 0.003 0.000 0.290 46 S C 0.117 174.912 174.600 0.325 0.000 1.262 46 S CA -0.102 58.277 58.200 0.299 0.000 1.083 46 S CB 0.106 63.423 63.200 0.195 0.000 0.859 46 S HN 0.731 nan 8.310 nan 0.000 0.495 47 W N 4.789 126.086 121.300 -0.005 0.000 3.008 47 W HA 0.299 4.959 4.660 -0.000 0.000 0.259 47 W C -0.250 176.279 176.519 0.017 0.000 1.045 47 W CA -0.188 57.151 57.345 -0.011 0.000 1.814 47 W CB 0.398 29.865 29.460 0.012 0.000 1.089 47 W HN 0.495 nan 8.180 nan 0.000 0.606 48 I N 1.540 122.234 120.570 0.207 0.000 2.498 48 I HA 0.243 4.415 4.170 0.003 0.000 0.290 48 I C -0.871 175.378 176.117 0.219 0.000 1.032 48 I CA -0.935 60.440 61.300 0.124 0.000 1.073 48 I CB 0.876 38.978 38.000 0.169 0.000 1.251 48 I HN -0.001 nan 8.210 nan 0.000 0.426 49 Y N 2.525 122.882 120.300 0.094 0.000 2.536 49 Y HA 0.775 5.324 4.550 -0.003 0.000 0.347 49 Y C 0.500 176.455 175.900 0.091 0.000 1.000 49 Y CA -1.532 56.663 58.100 0.157 0.000 1.051 49 Y CB 1.463 39.966 38.460 0.072 0.000 1.259 49 Y HN 0.786 nan 8.280 nan 0.000 0.468 50 A N 1.793 124.754 122.820 0.235 0.000 2.610 50 A HA -0.167 4.154 4.320 0.003 0.000 0.299 50 A C 1.008 178.489 177.584 -0.171 0.000 1.487 50 A CA 1.657 53.498 52.037 -0.328 0.000 0.743 50 A CB -2.624 16.100 19.000 -0.460 0.000 1.070 50 A HN 1.806 nan 8.150 nan 0.000 0.439 51 T N -2.653 111.901 114.554 -0.001 0.000 12.380 51 T HA -0.355 3.997 4.350 0.003 0.000 0.415 51 T C 1.385 176.189 174.700 0.175 0.000 1.471 51 T CA 2.964 65.183 62.100 0.198 0.000 2.420 51 T CB -1.752 67.351 68.868 0.392 0.000 2.818 51 T HN 2.480 nan 8.240 nan 0.000 0.798 52 S N -0.016 115.694 115.700 0.017 0.000 2.993 52 S HA 0.309 4.781 4.470 0.003 0.000 0.257 52 S C -0.358 174.134 174.600 -0.179 0.000 0.997 52 S CA -0.683 57.495 58.200 -0.035 0.000 1.191 52 S CB 0.438 63.645 63.200 0.012 0.000 1.143 52 S HN 0.517 nan 8.310 nan 0.000 0.655 53 N N 2.042 120.496 118.700 -0.410 0.000 2.438 53 N HA 0.400 5.142 4.740 0.003 0.000 0.282 53 N C -0.919 174.254 175.510 -0.562 0.000 1.037 53 N CA -0.361 52.315 53.050 -0.623 0.000 0.942 53 N CB 1.550 39.295 38.487 -1.236 0.000 1.136 53 N HN 0.338 nan 8.380 nan 0.000 0.481 54 L N 2.045 123.092 121.223 -0.293 0.000 2.361 54 L HA 0.234 4.575 4.340 0.003 0.000 0.278 54 L C 1.105 177.940 176.870 -0.058 0.000 1.113 54 L CA -0.468 54.253 54.840 -0.198 0.000 0.849 54 L CB 0.589 42.550 42.059 -0.163 0.000 1.155 54 L HN 0.497 nan 8.230 nan 0.000 0.452 55 A N 3.336 126.138 122.820 -0.030 0.000 2.448 55 A HA 0.128 4.450 4.320 0.003 0.000 0.239 55 A C 0.570 178.122 177.584 -0.054 0.000 1.080 55 A CA -0.122 51.967 52.037 0.086 0.000 0.779 55 A CB 0.389 19.403 19.000 0.023 0.000 1.026 55 A HN 0.683 nan 8.150 nan 0.000 0.499 56 S N -0.141 115.549 115.700 -0.017 0.000 2.552 56 S HA 0.398 4.870 4.470 0.003 0.000 0.289 56 S C 1.523 176.071 174.600 -0.087 0.000 1.304 56 S CA 1.210 59.386 58.200 -0.041 0.000 1.063 56 S CB -0.239 62.950 63.200 -0.019 0.000 0.848 56 S HN 2.430 nan 8.310 nan 0.000 0.499 57 G N 3.028 111.775 108.800 -0.088 0.000 2.284 57 G HA2 -0.252 3.710 3.960 0.003 0.000 0.247 57 G HA3 -0.252 3.710 3.960 0.003 0.000 0.247 57 G C 0.230 175.023 174.900 -0.178 0.000 1.012 57 G CA 0.071 45.116 45.100 -0.092 0.000 0.618 57 G HN 1.015 nan 8.290 nan 0.000 0.521 58 V N 3.170 122.871 119.914 -0.355 0.000 2.585 58 V HA 0.333 4.454 4.120 0.003 0.000 0.296 58 V C -1.200 174.734 176.094 -0.267 0.000 1.035 58 V CA -0.535 61.388 62.300 -0.629 0.000 1.084 58 V CB 0.978 32.169 31.823 -1.053 0.000 0.953 58 V HN 0.215 nan 8.190 nan 0.000 0.483 59 P HA 0.123 nan 4.420 nan 0.000 0.267 59 P C 0.534 177.932 177.300 0.162 0.000 1.205 59 P CA 0.036 63.221 63.100 0.142 0.000 0.765 59 P CB 0.789 32.703 31.700 0.357 0.000 0.828 60 A N 4.907 127.767 122.820 0.065 0.000 2.139 60 A HA -0.235 4.087 4.320 0.003 0.000 0.221 60 A C 1.909 179.513 177.584 0.033 0.000 1.159 60 A CA 1.409 53.466 52.037 0.033 0.000 0.662 60 A CB -0.835 18.169 19.000 0.006 0.000 0.796 60 A HN 0.680 nan 8.150 nan 0.000 0.463 61 R N -1.970 118.550 120.500 0.033 0.000 2.285 61 R HA 0.075 4.416 4.340 0.003 0.000 0.213 61 R C -0.377 175.819 176.300 -0.175 0.000 1.068 61 R CA 0.321 56.365 56.100 -0.093 0.000 1.004 61 R CB -0.416 29.786 30.300 -0.165 0.000 0.873 61 R HN 0.351 nan 8.270 nan 0.000 0.467 62 F N 1.522 121.451 119.950 -0.034 0.000 2.379 62 F HA 0.360 4.895 4.527 0.013 0.000 0.332 62 F C 0.575 176.318 175.800 -0.095 0.000 1.096 62 F CA -0.167 57.805 58.000 -0.047 0.000 1.105 62 F CB 1.761 40.757 39.000 -0.007 0.000 1.189 62 F HN 0.109 nan 8.300 nan 0.000 0.515 63 S N 0.813 116.558 115.700 0.075 0.000 2.565 63 S HA 0.885 5.357 4.470 0.003 0.000 0.269 63 S C -0.932 173.637 174.600 -0.052 0.000 1.153 63 S CA -0.681 57.514 58.200 -0.007 0.000 0.835 63 S CB 1.605 64.788 63.200 -0.028 0.000 1.122 63 S HN 1.027 nan 8.310 nan 0.000 0.462 64 G N 0.133 108.911 108.800 -0.037 0.000 2.619 64 G HA2 0.830 4.792 3.960 0.003 0.000 0.296 64 G HA3 0.830 4.792 3.960 0.003 0.000 0.296 64 G C -0.733 174.215 174.900 0.079 0.000 1.334 64 G CA -0.278 44.815 45.100 -0.012 0.000 0.934 64 G HN 1.864 nan 8.290 nan 0.000 0.476 65 S N -1.230 114.569 115.700 0.165 0.000 2.661 65 S HA 0.952 5.423 4.470 0.003 0.000 0.268 65 S C -0.108 174.617 174.600 0.209 0.000 1.162 65 S CA 0.219 58.514 58.200 0.158 0.000 0.817 65 S CB 1.455 64.693 63.200 0.063 0.000 1.141 65 S HN 2.713 nan 8.310 nan 0.000 0.477 66 G N -0.188 108.642 108.800 0.050 0.000 2.354 66 G HA2 0.501 4.463 3.960 0.003 0.000 0.582 66 G HA3 0.501 4.463 3.960 0.003 0.000 0.582 66 G C -0.711 173.912 174.900 -0.461 0.000 1.316 66 G CA 0.223 45.175 45.100 -0.247 0.000 0.995 66 G HN 2.435 nan 8.290 nan 0.000 0.573 67 S N -1.648 113.529 115.700 -0.872 0.000 2.597 67 S HA 0.862 5.334 4.470 0.003 0.000 0.274 67 S C 1.094 175.410 174.600 -0.473 0.000 1.132 67 S CA 0.672 58.548 58.200 -0.540 0.000 0.835 67 S CB 1.189 64.268 63.200 -0.203 0.000 1.092 67 S HN 3.002 nan 8.310 nan 0.000 0.457 68 G N 1.856 110.558 108.800 -0.164 0.000 3.099 68 G HA2 -0.395 3.566 3.960 0.003 0.000 0.331 68 G HA3 -0.395 3.566 3.960 0.003 0.000 0.331 68 G C 0.937 175.858 174.900 0.035 0.000 1.216 68 G CA 1.919 46.987 45.100 -0.054 0.000 0.977 68 G HN 2.308 nan 8.290 nan 0.000 0.600 69 T N -2.984 111.553 114.554 -0.028 0.000 3.040 69 T HA 0.631 4.983 4.350 0.003 0.000 0.266 69 T C 0.502 175.235 174.700 0.056 0.000 1.005 69 T CA 1.134 63.267 62.100 0.055 0.000 0.906 69 T CB 0.718 69.598 68.868 0.019 0.000 1.082 69 T HN 0.855 nan 8.240 nan 0.000 0.531 70 S N 0.960 116.577 115.700 -0.139 0.000 2.561 70 S HA 0.746 5.218 4.470 0.003 0.000 0.303 70 S C -1.737 172.686 174.600 -0.295 0.000 1.110 70 S CA -0.609 57.536 58.200 -0.090 0.000 1.034 70 S CB 0.952 64.106 63.200 -0.076 0.000 1.010 70 S HN 0.411 nan 8.310 nan 0.000 0.482 71 Y N 0.730 121.108 120.300 0.131 0.000 2.581 71 Y HA 0.693 5.245 4.550 0.003 0.000 0.345 71 Y C 0.272 176.390 175.900 0.363 0.000 1.036 71 Y CA -0.718 57.520 58.100 0.230 0.000 1.042 71 Y CB 2.151 40.745 38.460 0.224 0.000 1.289 71 Y HN 0.672 nan 8.280 nan 0.000 0.471 72 S N 1.372 117.400 115.700 0.546 0.000 2.570 72 S HA 0.755 5.227 4.470 0.003 0.000 0.270 72 S C -2.076 172.517 174.600 -0.012 0.000 1.149 72 S CA -0.882 57.515 58.200 0.328 0.000 0.837 72 S CB 1.787 65.064 63.200 0.129 0.000 1.124 72 S HN 0.809 nan 8.310 nan 0.000 0.465 73 L N 1.242 122.174 121.223 -0.485 0.000 2.346 73 L HA 0.861 5.202 4.340 0.003 0.000 0.274 73 L C -1.145 175.511 176.870 -0.356 0.000 1.007 73 L CA -0.044 54.362 54.840 -0.723 0.000 0.818 73 L CB 2.169 43.389 42.059 -1.398 0.000 1.284 73 L HN 0.947 nan 8.230 nan 0.000 0.424 74 T N 5.205 119.621 114.554 -0.230 0.000 2.893 74 T HA 0.571 4.922 4.350 0.003 0.000 0.293 74 T C -0.639 173.931 174.700 -0.216 0.000 1.027 74 T CA -0.286 61.703 62.100 -0.185 0.000 0.988 74 T CB 1.502 70.295 68.868 -0.126 0.000 1.043 74 T HN 0.393 nan 8.240 nan 0.000 0.461 75 I N 2.598 122.990 120.570 -0.296 0.000 2.382 75 I HA 0.230 4.401 4.170 0.003 0.000 0.286 75 I C 1.595 177.533 176.117 -0.298 0.000 1.002 75 I CA -0.679 60.336 61.300 -0.474 0.000 1.135 75 I CB 1.852 39.498 38.000 -0.590 0.000 1.288 75 I HN 0.784 nan 8.210 nan 0.000 0.448 76 S N 5.341 120.889 115.700 -0.254 0.000 2.368 76 S HA -0.134 4.337 4.470 0.003 0.000 0.225 76 S C 1.133 175.647 174.600 -0.142 0.000 1.030 76 S CA 0.777 58.881 58.200 -0.160 0.000 0.999 76 S CB -0.001 63.127 63.200 -0.120 0.000 0.844 76 S HN 0.747 nan 8.310 nan 0.000 0.459 77 R N 0.868 121.268 120.500 -0.166 0.000 2.680 77 R HA 0.461 4.803 4.340 0.003 0.000 0.278 77 R C -1.558 174.658 176.300 -0.139 0.000 1.582 77 R CA -0.405 55.622 56.100 -0.122 0.000 1.177 77 R CB 1.323 31.571 30.300 -0.086 0.000 1.232 77 R HN 0.160 nan 8.270 nan 0.000 0.528 78 V N 4.059 123.893 119.914 -0.134 0.000 2.720 78 V HA 0.000 4.122 4.120 0.003 0.000 0.307 78 V C 0.341 176.398 176.094 -0.061 0.000 1.071 78 V CA 0.658 62.890 62.300 -0.114 0.000 1.199 78 V CB 0.848 32.620 31.823 -0.084 0.000 0.900 78 V HN 0.667 nan 8.190 nan 0.000 0.494 79 E N 2.464 122.648 120.200 -0.027 0.000 2.277 79 E HA 0.546 4.897 4.350 0.003 0.000 0.266 79 E C 0.846 177.459 176.600 0.022 0.000 0.901 79 E CA -0.278 56.125 56.400 0.005 0.000 0.782 79 E CB 1.981 31.701 29.700 0.034 0.000 1.228 79 E HN 0.557 nan 8.360 nan 0.000 0.424 80 A N 1.798 124.623 122.820 0.008 0.000 1.986 80 A HA -0.248 4.073 4.320 0.003 0.000 0.220 80 A C 1.609 179.207 177.584 0.023 0.000 1.171 80 A CA 2.125 54.162 52.037 0.001 0.000 0.640 80 A CB -0.633 18.353 19.000 -0.023 0.000 0.811 80 A HN 0.690 nan 8.150 nan 0.000 0.451 81 E N -0.530 119.699 120.200 0.048 0.000 2.478 81 E HA -0.148 4.204 4.350 0.003 0.000 0.198 81 E C 0.258 176.920 176.600 0.103 0.000 1.046 81 E CA 0.885 57.324 56.400 0.065 0.000 0.870 81 E CB -0.296 29.457 29.700 0.089 0.000 0.818 81 E HN 0.448 nan 8.360 nan 0.000 0.527 82 D N 1.679 122.165 120.400 0.143 0.000 2.371 82 D HA 0.045 4.686 4.640 0.003 0.000 0.221 82 D C 0.375 176.792 176.300 0.195 0.000 0.986 82 D CA 0.642 54.786 54.000 0.241 0.000 0.899 82 D CB -0.015 40.924 40.800 0.232 0.000 0.902 82 D HN 0.307 nan 8.370 nan 0.000 0.530 83 A N 0.615 123.491 122.820 0.095 0.000 2.545 83 A HA 0.461 4.782 4.320 0.003 0.000 0.253 83 A C 0.460 178.044 177.584 -0.001 0.000 1.074 83 A CA 0.627 52.703 52.037 0.064 0.000 0.760 83 A CB -0.069 18.943 19.000 0.020 0.000 1.005 83 A HN 0.226 nan 8.150 nan 0.000 0.506 84 A N 2.267 125.074 122.820 -0.021 0.000 2.452 84 A HA 0.651 4.972 4.320 0.003 0.000 0.294 84 A C -0.319 177.111 177.584 -0.257 0.000 1.010 84 A CA -0.325 51.579 52.037 -0.222 0.000 0.613 84 A CB 0.036 18.736 19.000 -0.499 0.000 1.363 84 A HN 0.975 nan 8.150 nan 0.000 0.463 85 T N 1.057 115.389 114.554 -0.370 0.000 2.829 85 T HA 0.629 4.980 4.350 0.003 0.000 0.282 85 T C -1.382 172.944 174.700 -0.624 0.000 0.990 85 T CA 0.334 62.210 62.100 -0.372 0.000 1.028 85 T CB 0.291 68.934 68.868 -0.375 0.000 0.951 85 T HN 0.357 nan 8.240 nan 0.000 0.460 86 Y N 1.969 122.111 120.300 -0.263 0.000 2.335 86 Y HA 0.514 5.080 4.550 0.027 0.000 0.338 86 Y C -0.519 175.380 175.900 -0.002 0.000 0.977 86 Y CA -0.954 57.117 58.100 -0.048 0.000 1.114 86 Y CB 0.985 39.487 38.460 0.069 0.000 1.182 86 Y HN 0.571 nan 8.280 nan 0.000 0.463 87 Y N 1.924 122.510 120.300 0.478 0.000 2.409 87 Y HA 0.557 5.102 4.550 -0.008 0.000 0.339 87 Y C 0.262 176.413 175.900 0.418 0.000 1.033 87 Y CA -1.434 56.921 58.100 0.425 0.000 1.094 87 Y CB 1.313 39.996 38.460 0.371 0.000 1.210 87 Y HN 0.730 nan 8.280 nan 0.000 0.456 88 c N 2.013 120.750 118.600 0.229 0.000 2.399 88 c HA 0.858 5.430 4.570 0.003 0.000 0.348 88 c C -0.683 173.368 174.090 -0.065 0.000 1.183 88 c CA -0.591 55.538 56.329 -0.334 0.000 2.023 88 c CB 1.513 43.404 42.510 -1.032 0.000 2.361 88 c HN 0.858 nan 8.230 nan 0.000 0.521 89 Q N 1.519 121.213 119.800 -0.176 0.000 2.353 89 Q HA 0.400 4.741 4.340 0.003 0.000 0.275 89 Q C -1.752 174.182 176.000 -0.111 0.000 1.029 89 Q CA -0.128 55.527 55.803 -0.247 0.000 0.848 89 Q CB 2.144 30.646 28.738 -0.393 0.000 1.390 89 Q HN 1.136 nan 8.270 nan 0.000 0.401 90 H N 0.349 119.303 119.070 -0.195 0.000 2.834 90 H HA 0.494 5.052 4.556 0.003 0.000 0.369 90 H C -1.551 173.801 175.328 0.041 0.000 1.174 90 H CA -0.751 55.269 56.048 -0.046 0.000 1.165 90 H CB 1.681 31.388 29.762 -0.092 0.000 1.820 90 H HN 0.842 nan 8.280 nan 0.000 0.558 91 W N 3.283 124.587 121.300 0.006 0.000 1.485 91 W HA 0.184 4.845 4.660 0.001 0.000 0.305 91 W C 0.318 176.911 176.519 0.124 0.000 0.879 91 W CA -0.219 57.101 57.345 -0.041 0.000 1.822 91 W CB 1.055 30.516 29.460 0.001 0.000 1.990 91 W HN 0.802 nan 8.180 nan 0.000 0.441 92 S N -0.599 115.478 115.700 0.628 0.000 2.427 92 S HA 0.158 4.630 4.470 0.003 0.000 0.224 92 S C 0.913 175.712 174.600 0.333 0.000 1.047 92 S CA 0.953 59.393 58.200 0.400 0.000 0.953 92 S CB 0.045 63.403 63.200 0.262 0.000 0.824 92 S HN 0.169 nan 8.310 nan 0.000 0.502 93 S N -0.091 115.830 115.700 0.367 0.000 2.685 93 S HA 0.598 5.069 4.470 0.003 0.000 0.282 93 S C -1.187 173.595 174.600 0.303 0.000 1.159 93 S CA -1.001 57.371 58.200 0.287 0.000 0.833 93 S CB 1.586 64.892 63.200 0.176 0.000 1.151 93 S HN 0.314 nan 8.310 nan 0.000 0.485 94 K N 1.850 122.394 120.400 0.241 0.000 2.234 94 K HA 0.506 4.827 4.320 0.003 0.000 0.282 94 K C -2.299 174.314 176.600 0.022 0.000 1.039 94 K CA -1.489 54.873 56.287 0.124 0.000 0.928 94 K CB 0.405 33.002 32.500 0.161 0.000 1.039 94 K HN 0.568 nan 8.250 nan 0.000 0.470 95 P HA 0.379 nan 4.420 nan 0.000 0.287 95 P C -2.898 174.105 177.300 -0.495 0.000 1.279 95 P CA -2.042 60.893 63.100 -0.275 0.000 0.867 95 P CB 1.171 32.744 31.700 -0.211 0.000 1.127 96 P HA 0.067 nan 4.420 nan 0.000 0.268 96 P C -0.229 176.607 177.300 -0.774 0.000 1.204 96 P CA 0.436 62.855 63.100 -1.136 0.000 0.768 96 P CB 0.394 31.000 31.700 -1.823 0.000 0.842 97 T N -0.075 113.975 114.554 -0.840 0.000 2.924 97 T HA 0.686 5.038 4.350 0.003 0.000 0.291 97 T C -0.651 173.803 174.700 -0.409 0.000 1.045 97 T CA -0.625 61.240 62.100 -0.391 0.000 1.015 97 T CB 0.866 69.678 68.868 -0.093 0.000 1.103 97 T HN 0.087 nan 8.240 nan 0.000 0.496 98 F N 0.314 120.182 119.950 -0.137 0.000 2.492 98 F HA 0.680 5.208 4.527 0.001 0.000 0.327 98 F C 1.230 177.040 175.800 0.016 0.000 1.079 98 F CA -0.487 57.472 58.000 -0.067 0.000 0.967 98 F CB 1.685 40.591 39.000 -0.157 0.000 1.169 98 F HN 1.020 nan 8.300 nan 0.000 0.472 99 G N 0.331 109.279 108.800 0.247 0.000 2.653 99 G HA2 0.370 4.331 3.960 0.003 0.000 0.265 99 G HA3 0.370 4.331 3.960 0.003 0.000 0.265 99 G C 0.997 176.076 174.900 0.299 0.000 1.237 99 G CA -0.242 44.985 45.100 0.211 0.000 0.946 99 G HN 0.918 nan 8.290 nan 0.000 0.522 100 G N -1.486 107.455 108.800 0.234 0.000 2.598 100 G HA2 0.463 4.425 3.960 0.003 0.000 0.215 100 G HA3 0.463 4.425 3.960 0.003 0.000 0.215 100 G C 0.984 176.073 174.900 0.314 0.000 1.131 100 G CA 0.986 46.235 45.100 0.249 0.000 0.785 100 G HN 1.985 nan 8.290 nan 0.000 0.539 101 G N -2.019 106.931 108.800 0.249 0.000 2.663 101 G HA2 0.150 4.111 3.960 0.003 0.000 0.686 101 G HA3 0.150 4.111 3.960 0.003 0.000 0.686 101 G C -0.640 174.263 174.900 0.006 0.000 1.246 101 G CA -0.350 44.718 45.100 -0.054 0.000 0.795 101 G HN 0.570 nan 8.290 nan 0.000 0.627 102 T N 1.576 116.131 114.554 0.002 0.000 2.847 102 T HA 0.497 4.849 4.350 0.003 0.000 0.291 102 T C 0.183 174.924 174.700 0.068 0.000 0.998 102 T CA -0.548 61.600 62.100 0.081 0.000 0.967 102 T CB 1.372 70.337 68.868 0.161 0.000 0.954 102 T HN 0.682 nan 8.240 nan 0.000 0.441 103 K N 3.584 124.009 120.400 0.042 0.000 2.276 103 K HA 0.401 4.722 4.320 0.003 0.000 0.285 103 K C -0.640 176.020 176.600 0.100 0.000 1.062 103 K CA -0.769 55.548 56.287 0.050 0.000 0.918 103 K CB 0.508 33.026 32.500 0.030 0.000 1.055 103 K HN 0.322 nan 8.250 nan 0.000 0.477 104 L N 4.585 125.899 121.223 0.152 0.000 2.260 104 L HA 0.243 4.584 4.340 0.003 0.000 0.289 104 L C -0.514 176.427 176.870 0.120 0.000 1.057 104 L CA 0.336 55.261 54.840 0.143 0.000 0.811 104 L CB 0.979 43.169 42.059 0.218 0.000 1.184 104 L HN 0.629 nan 8.230 nan 0.000 0.429 105 E N 5.183 125.450 120.200 0.112 0.000 2.151 105 E HA 0.253 4.605 4.350 0.003 0.000 0.275 105 E C -0.920 175.759 176.600 0.132 0.000 0.936 105 E CA -0.858 55.629 56.400 0.146 0.000 0.777 105 E CB 1.229 31.029 29.700 0.167 0.000 1.108 105 E HN 0.468 nan 8.360 nan 0.000 0.401 106 I N 4.429 125.070 120.570 0.119 0.000 2.396 106 I HA 0.094 4.265 4.170 0.003 0.000 0.289 106 I C 0.630 176.782 176.117 0.057 0.000 1.056 106 I CA -0.075 61.259 61.300 0.056 0.000 1.365 106 I CB 0.471 38.469 38.000 -0.003 0.000 1.407 106 I HN 0.281 nan 8.210 nan 0.000 0.509 107 K N 7.719 128.137 120.400 0.031 0.000 2.297 107 K HA 0.423 4.745 4.320 0.003 0.000 0.286 107 K C 0.031 176.510 176.600 -0.201 0.000 1.053 107 K CA -0.413 55.879 56.287 0.010 0.000 0.940 107 K CB 1.091 33.625 32.500 0.056 0.000 1.019 107 K HN 0.623 nan 8.250 nan 0.000 0.475 108 R N 0.417 120.600 120.500 -0.529 0.000 2.817 108 R HA 0.645 4.987 4.340 0.003 0.000 0.268 108 R C -1.049 175.036 176.300 -0.359 0.000 1.027 108 R CA -1.079 54.730 56.100 -0.485 0.000 0.928 108 R CB 0.805 30.766 30.300 -0.566 0.000 1.228 108 R HN 0.464 nan 8.270 nan 0.000 0.469 109 A N 0.937 123.662 122.820 -0.159 0.000 2.406 109 A HA 0.186 4.508 4.320 0.003 0.000 0.243 109 A C -0.513 177.131 177.584 0.101 0.000 1.082 109 A CA -0.194 51.839 52.037 -0.006 0.000 0.786 109 A CB -0.139 18.864 19.000 0.005 0.000 1.029 109 A HN 0.709 nan 8.150 nan 0.000 0.495 110 D N 0.090 120.606 120.400 0.194 0.000 2.419 110 D HA 0.428 5.069 4.640 0.003 0.000 0.236 110 D C 0.061 176.519 176.300 0.263 0.000 1.165 110 D CA 1.616 55.793 54.000 0.295 0.000 0.882 110 D CB 0.750 41.672 40.800 0.203 0.000 1.201 110 D HN 0.793 nan 8.370 nan 0.000 0.443 111 A N 0.778 123.813 122.820 0.358 0.000 2.456 111 A HA 0.630 4.951 4.320 0.003 0.000 0.288 111 A C -0.430 177.330 177.584 0.293 0.000 1.042 111 A CA -0.651 51.547 52.037 0.269 0.000 0.738 111 A CB 1.170 20.312 19.000 0.236 0.000 1.266 111 A HN 0.549 nan 8.150 nan 0.000 0.407 112 A N 4.189 127.130 122.820 0.201 0.000 2.407 112 A HA 0.711 5.033 4.320 0.003 0.000 0.248 112 A C -2.128 175.512 177.584 0.093 0.000 1.082 112 A CA -1.139 50.977 52.037 0.131 0.000 0.785 112 A CB -0.335 18.726 19.000 0.101 0.000 1.020 112 A HN 0.600 nan 8.150 nan 0.000 0.489 113 P HA 0.151 nan 4.420 nan 0.000 0.275 113 P C -0.476 176.862 177.300 0.063 0.000 1.228 113 P CA 0.063 63.200 63.100 0.062 0.000 0.786 113 P CB 0.534 32.151 31.700 -0.139 0.000 0.927 114 T N 2.230 116.850 114.554 0.109 0.000 2.747 114 T HA 0.241 4.592 4.350 0.003 0.000 0.301 114 T C 0.269 175.029 174.700 0.100 0.000 0.952 114 T CA -0.230 61.923 62.100 0.088 0.000 0.983 114 T CB -0.109 68.816 68.868 0.095 0.000 0.930 114 T HN 0.084 nan 8.240 nan 0.000 0.494 115 V N 3.854 123.802 119.914 0.057 0.000 2.465 115 V HA 0.464 4.586 4.120 0.003 0.000 0.279 115 V C 0.332 176.458 176.094 0.053 0.000 1.045 115 V CA -0.497 61.833 62.300 0.050 0.000 0.938 115 V CB 1.485 33.294 31.823 -0.023 0.000 0.986 115 V HN 0.842 nan 8.190 nan 0.000 0.467 116 S N 4.970 120.735 115.700 0.107 0.000 2.594 116 S HA 0.644 5.116 4.470 0.003 0.000 0.296 116 S C -0.584 173.958 174.600 -0.095 0.000 1.124 116 S CA -0.372 57.830 58.200 0.004 0.000 1.011 116 S CB 1.665 64.988 63.200 0.205 0.000 1.016 116 S HN 0.662 nan 8.310 nan 0.000 0.485 117 I N 3.131 123.527 120.570 -0.290 0.000 2.460 117 I HA 0.645 4.817 4.170 0.003 0.000 0.298 117 I C -1.771 174.080 176.117 -0.443 0.000 0.989 117 I CA -0.948 60.273 61.300 -0.132 0.000 1.173 117 I CB 0.848 38.905 38.000 0.095 0.000 1.338 117 I HN 0.538 nan 8.210 nan 0.000 0.456 118 F N 6.612 126.592 119.950 0.050 0.000 2.557 118 F HA 0.506 5.034 4.527 0.003 0.000 0.316 118 F C -2.359 173.318 175.800 -0.206 0.000 1.141 118 F CA -2.007 55.928 58.000 -0.108 0.000 0.922 118 F CB 1.367 40.289 39.000 -0.129 0.000 1.194 118 F HN 0.251 nan 8.300 nan 0.000 0.443 119 P HA 0.254 nan 4.420 nan 0.000 0.274 119 P C -2.585 174.531 177.300 -0.306 0.000 1.256 119 P CA -1.258 61.483 63.100 -0.598 0.000 0.795 119 P CB 0.106 31.258 31.700 -0.914 0.000 1.038 120 P HA 0.002 nan 4.420 nan 0.000 0.267 120 P C -0.044 177.128 177.300 -0.213 0.000 1.200 120 P CA 0.267 63.156 63.100 -0.352 0.000 0.772 120 P CB 0.070 31.445 31.700 -0.543 0.000 0.855 121 S N 0.721 116.329 115.700 -0.155 0.000 2.585 121 S HA 0.081 4.552 4.470 0.003 0.000 0.273 121 S C 1.425 175.974 174.600 -0.085 0.000 1.339 121 S CA 0.254 58.393 58.200 -0.102 0.000 1.028 121 S CB 0.344 63.492 63.200 -0.087 0.000 0.906 121 S HN 0.478 nan 8.310 nan 0.000 0.528 122 S N 1.689 117.356 115.700 -0.054 0.000 2.368 122 S HA -0.152 4.320 4.470 0.003 0.000 0.224 122 S C 1.392 175.971 174.600 -0.034 0.000 1.029 122 S CA 1.096 59.276 58.200 -0.034 0.000 0.988 122 S CB -0.903 62.286 63.200 -0.018 0.000 0.838 122 S HN 0.816 nan 8.310 nan 0.000 0.462 123 E N 1.933 122.111 120.200 -0.037 0.000 2.049 123 E HA -0.212 4.140 4.350 0.003 0.000 0.198 123 E C 2.241 178.816 176.600 -0.042 0.000 1.007 123 E CA 1.669 58.048 56.400 -0.035 0.000 0.809 123 E CB -0.544 29.134 29.700 -0.035 0.000 0.749 123 E HN 0.766 nan 8.360 nan 0.000 0.450 124 Q N 0.086 119.851 119.800 -0.059 0.000 2.050 124 Q HA -0.176 4.165 4.340 0.003 0.000 0.202 124 Q C 2.188 178.151 176.000 -0.063 0.000 0.980 124 Q CA 1.126 56.888 55.803 -0.068 0.000 0.840 124 Q CB -0.164 28.517 28.738 -0.096 0.000 0.898 124 Q HN 0.289 nan 8.270 nan 0.000 0.424 125 L N 0.976 122.158 121.223 -0.067 0.000 2.042 125 L HA -0.192 4.149 4.340 0.003 0.000 0.210 125 L C 2.548 179.410 176.870 -0.014 0.000 1.076 125 L CA 2.594 57.408 54.840 -0.044 0.000 0.749 125 L CB -0.975 41.064 42.059 -0.033 0.000 0.893 125 L HN 0.507 nan 8.230 nan 0.000 0.432 126 T N -4.704 109.842 114.554 -0.014 0.000 2.881 126 T HA -0.121 4.231 4.350 0.003 0.000 0.270 126 T C 1.702 176.397 174.700 -0.009 0.000 1.068 126 T CA 1.364 63.460 62.100 -0.006 0.000 1.131 126 T CB -0.700 68.163 68.868 -0.008 0.000 0.871 126 T HN 0.357 nan 8.240 nan 0.000 0.479 127 S N 0.664 116.354 115.700 -0.018 0.000 2.607 127 S HA 0.407 4.879 4.470 0.003 0.000 0.224 127 S C 1.805 176.396 174.600 -0.016 0.000 0.969 127 S CA 0.351 58.540 58.200 -0.018 0.000 0.927 127 S CB -0.439 62.745 63.200 -0.026 0.000 0.772 127 S HN 1.045 nan 8.310 nan 0.000 0.533 128 G N 0.659 109.452 108.800 -0.011 0.000 2.175 128 G HA2 -0.137 3.824 3.960 0.003 0.000 0.244 128 G HA3 -0.137 3.824 3.960 0.003 0.000 0.244 128 G C 0.189 175.084 174.900 -0.010 0.000 0.982 128 G CA -0.334 44.764 45.100 -0.003 0.000 0.641 128 G HN 0.867 nan 8.290 nan 0.000 0.527 129 G N -0.780 108.001 108.800 -0.031 0.000 2.454 129 G HA2 0.853 4.814 3.960 0.003 0.000 0.329 129 G HA3 0.853 4.814 3.960 0.003 0.000 0.329 129 G C -0.421 174.420 174.900 -0.098 0.000 1.177 129 G CA -0.029 45.039 45.100 -0.054 0.000 0.951 129 G HN 1.629 nan 8.290 nan 0.000 0.485 130 A N 0.750 123.488 122.820 -0.136 0.000 2.569 130 A HA 0.677 4.998 4.320 0.003 0.000 0.282 130 A C -0.282 177.131 177.584 -0.286 0.000 1.165 130 A CA -0.472 51.398 52.037 -0.279 0.000 0.747 130 A CB 1.070 19.857 19.000 -0.354 0.000 1.215 130 A HN 0.651 nan 8.150 nan 0.000 0.431 131 S N 1.364 116.897 115.700 -0.279 0.000 2.438 131 S HA 0.480 4.952 4.470 0.003 0.000 0.316 131 S C 0.009 174.448 174.600 -0.268 0.000 1.084 131 S CA -0.456 57.594 58.200 -0.250 0.000 1.107 131 S CB 1.168 64.255 63.200 -0.189 0.000 0.981 131 S HN 0.590 nan 8.310 nan 0.000 0.466 132 V N 4.384 124.126 119.914 -0.287 0.000 2.432 132 V HA 0.385 4.506 4.120 0.003 0.000 0.275 132 V C 0.123 176.185 176.094 -0.054 0.000 1.043 132 V CA -0.591 61.627 62.300 -0.137 0.000 0.925 132 V CB 1.104 32.892 31.823 -0.059 0.000 0.985 132 V HN 0.612 nan 8.190 nan 0.000 0.466 133 V N 3.997 123.954 119.914 0.072 0.000 2.547 133 V HA 0.487 4.608 4.120 0.003 0.000 0.299 133 V C -0.195 176.007 176.094 0.179 0.000 1.040 133 V CA -0.442 61.873 62.300 0.025 0.000 0.913 133 V CB 1.868 33.535 31.823 -0.260 0.000 0.992 133 V HN 1.019 nan 8.190 nan 0.000 0.449 134 c N 5.881 124.547 118.600 0.109 0.000 2.432 134 c HA 0.675 5.247 4.570 0.003 0.000 0.334 134 c C -0.901 173.182 174.090 -0.012 0.000 1.155 134 c CA -0.732 55.642 56.329 0.076 0.000 1.335 134 c CB -0.141 42.412 42.510 0.072 0.000 1.964 134 c HN 0.656 nan 8.230 nan 0.000 0.444 135 F N 5.641 125.726 119.950 0.224 0.000 2.394 135 F HA 0.658 5.189 4.527 0.006 0.000 0.340 135 F C 0.113 175.977 175.800 0.106 0.000 1.105 135 F CA -0.894 57.203 58.000 0.162 0.000 1.124 135 F CB 1.286 40.408 39.000 0.204 0.000 1.145 135 F HN 0.324 nan 8.300 nan 0.000 0.505 136 L N 4.279 125.687 121.223 0.309 0.000 2.433 136 L HA 0.347 4.688 4.340 0.003 0.000 0.256 136 L C -0.384 176.705 176.870 0.364 0.000 1.063 136 L CA -0.087 54.867 54.840 0.190 0.000 0.922 136 L CB 0.494 42.552 42.059 -0.000 0.000 1.238 136 L HN 0.529 nan 8.230 nan 0.000 0.466 137 N N 1.156 120.039 118.700 0.305 0.000 2.482 137 N HA 0.315 5.056 4.740 0.003 0.000 0.279 137 N C -0.264 175.415 175.510 0.281 0.000 1.182 137 N CA -0.960 52.251 53.050 0.268 0.000 0.969 137 N CB 0.530 39.092 38.487 0.124 0.000 1.201 137 N HN 0.415 nan 8.380 nan 0.000 0.523 138 N N 0.210 118.990 118.700 0.133 0.000 2.689 138 N HA -0.212 4.530 4.740 0.003 0.000 0.263 138 N C -1.325 174.281 175.510 0.160 0.000 0.987 138 N CA 0.774 53.860 53.050 0.061 0.000 0.782 138 N CB -1.327 37.191 38.487 0.052 0.000 0.903 138 N HN 0.370 nan 8.380 nan 0.000 0.547 139 F N -2.178 117.842 119.950 0.116 0.000 2.572 139 F HA 0.858 5.391 4.527 0.009 0.000 0.342 139 F C -0.149 175.851 175.800 0.333 0.000 1.064 139 F CA -1.454 56.618 58.000 0.119 0.000 1.008 139 F CB 1.186 40.121 39.000 -0.107 0.000 1.303 139 F HN 0.010 nan 8.300 nan 0.000 0.492 140 Y N 0.888 121.505 120.300 0.529 0.000 2.393 140 Y HA 0.354 4.904 4.550 -0.000 0.000 0.320 140 Y C -3.014 173.207 175.900 0.535 0.000 1.241 140 Y CA -2.034 56.356 58.100 0.485 0.000 1.122 140 Y CB 1.870 40.491 38.460 0.267 0.000 1.322 140 Y HN 0.524 nan 8.280 nan 0.000 0.441 141 P HA 0.104 nan 4.420 nan 0.000 0.275 141 P C -0.113 177.181 177.300 -0.010 0.000 1.266 141 P CA -0.127 62.638 63.100 -0.559 0.000 0.793 141 P CB 1.388 32.831 31.700 -0.428 0.000 1.074 142 K N 0.543 120.690 120.400 -0.422 0.000 2.152 142 K HA -0.123 4.199 4.320 0.003 0.000 0.206 142 K C 0.176 176.766 176.600 -0.018 0.000 1.048 142 K CA 1.394 57.397 56.287 -0.473 0.000 0.933 142 K CB -0.816 31.005 32.500 -1.133 0.000 0.721 142 K HN 0.402 nan 8.250 nan 0.000 0.447 143 D N 0.876 121.245 120.400 -0.051 0.000 2.390 143 D HA 0.166 4.807 4.640 0.003 0.000 0.249 143 D C 0.039 176.426 176.300 0.146 0.000 1.144 143 D CA 0.326 54.322 54.000 -0.007 0.000 0.880 143 D CB 0.980 41.738 40.800 -0.070 0.000 1.182 143 D HN 0.267 nan 8.370 nan 0.000 0.451 144 I N 1.043 121.687 120.570 0.124 0.000 2.828 144 I HA 0.153 4.325 4.170 0.003 0.000 0.295 144 I C -1.820 174.345 176.117 0.079 0.000 1.459 144 I CA -0.674 60.687 61.300 0.101 0.000 1.015 144 I CB 2.381 40.306 38.000 -0.125 0.000 1.345 144 I HN 0.249 nan 8.210 nan 0.000 0.449 145 N N 6.056 124.777 118.700 0.035 0.000 2.314 145 N HA 0.591 5.333 4.740 0.003 0.000 0.294 145 N C -1.997 173.506 175.510 -0.011 0.000 1.029 145 N CA -0.342 52.732 53.050 0.040 0.000 0.845 145 N CB 2.361 40.865 38.487 0.028 0.000 1.321 145 N HN 0.351 nan 8.380 nan 0.000 0.481 146 V N 2.942 122.859 119.914 0.005 0.000 2.513 146 V HA 0.471 4.592 4.120 0.003 0.000 0.299 146 V C -0.193 175.869 176.094 -0.053 0.000 1.035 146 V CA -0.588 61.667 62.300 -0.076 0.000 0.889 146 V CB 1.726 33.506 31.823 -0.072 0.000 0.988 146 V HN 0.623 nan 8.190 nan 0.000 0.440 147 K N 2.774 123.084 120.400 -0.150 0.000 2.371 147 K HA 0.504 4.826 4.320 0.003 0.000 0.251 147 K C -1.808 174.673 176.600 -0.199 0.000 0.934 147 K CA -0.569 55.674 56.287 -0.075 0.000 0.798 147 K CB 2.391 34.860 32.500 -0.052 0.000 1.204 147 K HN 0.587 nan 8.250 nan 0.000 0.427 148 W N 1.891 123.176 121.300 -0.025 0.000 2.606 148 W HA 0.426 5.087 4.660 0.001 0.000 0.332 148 W C -0.352 176.131 176.519 -0.061 0.000 1.052 148 W CA -0.419 56.906 57.345 -0.032 0.000 1.223 148 W CB 1.572 31.024 29.460 -0.013 0.000 1.383 148 W HN 0.214 nan 8.180 nan 0.000 0.524 149 K N 3.581 124.053 120.400 0.121 0.000 2.482 149 K HA 0.556 4.877 4.320 0.003 0.000 0.251 149 K C -1.107 175.439 176.600 -0.091 0.000 0.936 149 K CA -0.624 55.657 56.287 -0.009 0.000 0.791 149 K CB 1.991 34.452 32.500 -0.064 0.000 1.213 149 K HN 0.336 nan 8.250 nan 0.000 0.428 150 I N 3.046 123.488 120.570 -0.213 0.000 2.437 150 I HA 0.174 4.346 4.170 0.003 0.000 0.279 150 I C -0.712 175.182 176.117 -0.371 0.000 1.028 150 I CA -0.528 60.482 61.300 -0.484 0.000 1.142 150 I CB 1.393 38.989 38.000 -0.674 0.000 1.266 150 I HN 0.677 nan 8.210 nan 0.000 0.461 151 D N 5.531 125.746 120.400 -0.308 0.000 2.705 151 D HA -0.176 4.465 4.640 0.003 0.000 0.240 151 D C 1.214 177.448 176.300 -0.111 0.000 1.137 151 D CA 1.510 55.411 54.000 -0.166 0.000 0.677 151 D CB -0.714 40.034 40.800 -0.086 0.000 1.049 151 D HN 1.131 nan 8.370 nan 0.000 0.427 152 G N -0.879 107.855 108.800 -0.110 0.000 2.284 152 G HA2 -0.363 3.599 3.960 0.003 0.000 0.261 152 G HA3 -0.363 3.599 3.960 0.003 0.000 0.261 152 G C 0.445 175.306 174.900 -0.066 0.000 0.997 152 G CA 0.685 45.740 45.100 -0.076 0.000 0.621 152 G HN 0.652 nan 8.290 nan 0.000 0.534 153 S N 1.148 116.799 115.700 -0.081 0.000 2.452 153 S HA 0.491 4.963 4.470 0.003 0.000 0.284 153 S C 0.084 174.646 174.600 -0.062 0.000 1.171 153 S CA -0.382 57.780 58.200 -0.064 0.000 1.064 153 S CB 1.917 65.079 63.200 -0.063 0.000 0.967 153 S HN 0.530 nan 8.310 nan 0.000 0.484 154 E N 2.674 122.856 120.200 -0.030 0.000 2.331 154 E HA 0.337 4.689 4.350 0.003 0.000 0.272 154 E C -0.257 176.350 176.600 0.012 0.000 1.036 154 E CA -0.672 55.728 56.400 0.000 0.000 0.864 154 E CB 0.554 30.258 29.700 0.006 0.000 1.035 154 E HN 0.639 nan 8.360 nan 0.000 0.408 155 R N 2.375 122.902 120.500 0.045 0.000 2.725 155 R HA 0.287 4.629 4.340 0.003 0.000 0.277 155 R C -0.177 176.167 176.300 0.074 0.000 0.987 155 R CA -0.636 55.485 56.100 0.036 0.000 0.901 155 R CB 1.181 31.483 30.300 0.003 0.000 1.207 155 R HN 0.370 nan 8.270 nan 0.000 0.463 156 Q N 0.458 120.289 119.800 0.052 0.000 2.391 156 Q HA 0.342 4.683 4.340 0.003 0.000 0.243 156 Q C -0.569 175.449 176.000 0.030 0.000 0.874 156 Q CA 0.248 56.090 55.803 0.065 0.000 0.950 156 Q CB 0.556 29.332 28.738 0.063 0.000 1.103 156 Q HN 0.691 nan 8.270 nan 0.000 0.544 157 N N -0.125 118.582 118.700 0.011 0.000 2.441 157 N HA 0.328 5.069 4.740 0.003 0.000 0.251 157 N C 0.767 176.252 175.510 -0.041 0.000 1.242 157 N CA 1.474 54.520 53.050 -0.006 0.000 0.898 157 N CB 0.593 39.078 38.487 -0.003 0.000 1.100 157 N HN 0.318 nan 8.380 nan 0.000 0.443 158 G N -0.986 107.783 108.800 -0.052 0.000 2.199 158 G HA2 -0.263 3.699 3.960 0.003 0.000 0.254 158 G HA3 -0.263 3.699 3.960 0.003 0.000 0.254 158 G C -0.188 174.620 174.900 -0.152 0.000 0.982 158 G CA 0.316 45.358 45.100 -0.097 0.000 0.632 158 G HN 0.487 nan 8.290 nan 0.000 0.529 159 V N 1.869 121.709 119.914 -0.122 0.000 2.498 159 V HA 0.630 4.751 4.120 0.003 0.000 0.279 159 V C 0.636 176.698 176.094 -0.053 0.000 1.048 159 V CA -0.251 61.973 62.300 -0.127 0.000 0.967 159 V CB 1.625 33.446 31.823 -0.003 0.000 0.988 159 V HN 0.294 nan 8.190 nan 0.000 0.473 160 L N 5.450 126.632 121.223 -0.069 0.000 2.372 160 L HA 0.542 4.884 4.340 0.003 0.000 0.274 160 L C -0.429 176.389 176.870 -0.087 0.000 0.988 160 L CA -0.397 54.411 54.840 -0.053 0.000 0.833 160 L CB 1.694 43.718 42.059 -0.059 0.000 1.236 160 L HN 0.638 nan 8.230 nan 0.000 0.410 161 N N 1.647 120.259 118.700 -0.145 0.000 2.466 161 N HA 0.516 5.258 4.740 0.003 0.000 0.294 161 N C -0.824 174.309 175.510 -0.628 0.000 1.129 161 N CA -0.322 52.469 53.050 -0.432 0.000 0.931 161 N CB 2.404 40.541 38.487 -0.583 0.000 1.193 161 N HN 0.418 nan 8.380 nan 0.000 0.500 162 S N 0.734 115.941 115.700 -0.822 0.000 2.566 162 S HA 0.529 5.001 4.470 0.003 0.000 0.273 162 S C -1.855 172.483 174.600 -0.437 0.000 1.157 162 S CA -0.796 57.130 58.200 -0.457 0.000 0.938 162 S CB 0.674 63.804 63.200 -0.116 0.000 1.087 162 S HN 0.461 nan 8.310 nan 0.000 0.474 163 W N 2.825 124.199 121.300 0.123 0.000 2.706 163 W HA 0.453 5.113 4.660 -0.001 0.000 0.346 163 W C 0.526 177.114 176.519 0.115 0.000 1.071 163 W CA -0.882 56.550 57.345 0.144 0.000 1.206 163 W CB 1.679 31.220 29.460 0.135 0.000 1.413 163 W HN 0.780 nan 8.180 nan 0.000 0.542 164 T N -1.682 113.071 114.554 0.332 0.000 2.897 164 T HA 0.267 4.619 4.350 0.003 0.000 0.278 164 T C 0.004 174.856 174.700 0.253 0.000 0.981 164 T CA -0.722 61.504 62.100 0.211 0.000 0.973 164 T CB 1.643 70.575 68.868 0.106 0.000 1.092 164 T HN 0.398 nan 8.240 nan 0.000 0.543 165 D N -0.139 120.356 120.400 0.158 0.000 2.348 165 D HA 0.133 4.775 4.640 0.003 0.000 0.249 165 D C -0.099 176.210 176.300 0.017 0.000 1.110 165 D CA -0.715 53.379 54.000 0.157 0.000 0.967 165 D CB 0.865 41.715 40.800 0.082 0.000 1.139 165 D HN 0.733 nan 8.370 nan 0.000 0.466 166 Q N 0.354 120.105 119.800 -0.082 0.000 2.286 166 Q HA -0.042 4.300 4.340 0.003 0.000 0.290 166 Q C -0.669 175.174 176.000 -0.262 0.000 1.049 166 Q CA 0.060 55.575 55.803 -0.479 0.000 0.923 166 Q CB 0.490 29.015 28.738 -0.355 0.000 1.183 166 Q HN 0.391 nan 8.270 nan 0.000 0.383 167 D N 1.024 121.247 120.400 -0.294 0.000 2.414 167 D HA -0.024 4.618 4.640 0.003 0.000 0.242 167 D C 0.679 176.905 176.300 -0.123 0.000 1.129 167 D CA 0.481 54.382 54.000 -0.166 0.000 0.885 167 D CB 0.870 41.577 40.800 -0.156 0.000 1.198 167 D HN 0.597 nan 8.370 nan 0.000 0.437 168 S N 2.562 118.215 115.700 -0.078 0.000 2.527 168 S HA 0.008 4.480 4.470 0.003 0.000 0.222 168 S C 1.240 175.816 174.600 -0.041 0.000 0.985 168 S CA 0.221 58.391 58.200 -0.051 0.000 0.921 168 S CB 0.159 63.341 63.200 -0.031 0.000 0.772 168 S HN 0.358 nan 8.310 nan 0.000 0.529 169 K N 1.520 121.890 120.400 -0.050 0.000 2.306 169 K HA 0.137 4.458 4.320 0.003 0.000 0.200 169 K C 1.010 177.578 176.600 -0.053 0.000 1.083 169 K CA 1.359 57.623 56.287 -0.040 0.000 0.959 169 K CB -0.277 32.205 32.500 -0.031 0.000 0.994 169 K HN 0.608 nan 8.250 nan 0.000 0.492 170 D N -0.769 119.589 120.400 -0.070 0.000 2.407 170 D HA 0.057 4.698 4.640 0.003 0.000 0.208 170 D C -0.105 176.126 176.300 -0.116 0.000 1.083 170 D CA 0.115 54.068 54.000 -0.078 0.000 0.844 170 D CB 0.365 41.131 40.800 -0.058 0.000 0.967 170 D HN -0.110 nan 8.370 nan 0.000 0.506 171 S N -0.805 114.811 115.700 -0.139 0.000 3.561 171 S HA -0.183 4.289 4.470 0.003 0.000 0.318 171 S C 0.554 175.022 174.600 -0.220 0.000 1.181 171 S CA 0.985 59.073 58.200 -0.187 0.000 0.916 171 S CB -2.831 60.257 63.200 -0.186 0.000 0.966 171 S HN 0.853 nan 8.310 nan 0.000 0.550 172 T N -1.573 112.847 114.554 -0.223 0.000 2.923 172 T HA 0.767 5.119 4.350 0.003 0.000 0.281 172 T C -0.268 174.109 174.700 -0.539 0.000 0.995 172 T CA -0.633 61.342 62.100 -0.208 0.000 0.985 172 T CB 0.992 69.806 68.868 -0.090 0.000 1.114 172 T HN 0.165 nan 8.240 nan 0.000 0.548 173 Y N -0.785 119.305 120.300 -0.350 0.000 2.587 173 Y HA 0.693 5.247 4.550 0.007 0.000 0.337 173 Y C 0.513 175.942 175.900 -0.786 0.000 1.065 173 Y CA -0.798 56.969 58.100 -0.555 0.000 1.126 173 Y CB 2.564 40.587 38.460 -0.728 0.000 1.279 173 Y HN 0.815 nan 8.280 nan 0.000 0.489 174 S N 1.910 117.497 115.700 -0.189 0.000 2.588 174 S HA 0.754 5.226 4.470 0.003 0.000 0.275 174 S C -1.396 173.402 174.600 0.331 0.000 1.130 174 S CA -0.917 57.334 58.200 0.086 0.000 0.855 174 S CB 2.206 65.440 63.200 0.057 0.000 1.116 174 S HN 0.645 nan 8.310 nan 0.000 0.472 175 M N 1.386 121.230 119.600 0.407 0.000 2.520 175 M HA 0.658 5.140 4.480 0.003 0.000 0.280 175 M C -1.901 174.499 176.300 0.167 0.000 1.232 175 M CA -0.265 55.157 55.300 0.202 0.000 0.892 175 M CB 2.133 34.871 32.600 0.231 0.000 1.728 175 M HN 0.599 nan 8.290 nan 0.000 0.475 176 S N 1.574 117.292 115.700 0.031 0.000 2.557 176 S HA 0.703 5.175 4.470 0.003 0.000 0.291 176 S C -1.565 173.023 174.600 -0.020 0.000 1.116 176 S CA -0.460 57.826 58.200 0.144 0.000 0.992 176 S CB 1.912 65.257 63.200 0.240 0.000 1.028 176 S HN 0.744 nan 8.310 nan 0.000 0.484 177 S N 2.679 118.415 115.700 0.061 0.000 2.532 177 S HA 0.825 5.296 4.470 0.003 0.000 0.301 177 S C -1.079 173.637 174.600 0.194 0.000 1.083 177 S CA -0.276 58.006 58.200 0.138 0.000 1.025 177 S CB 1.480 64.856 63.200 0.294 0.000 1.056 177 S HN 0.708 nan 8.310 nan 0.000 0.494 178 T N 4.372 118.953 114.554 0.044 0.000 2.928 178 T HA 0.397 4.749 4.350 0.003 0.000 0.296 178 T C -1.261 173.193 174.700 -0.410 0.000 1.000 178 T CA -0.488 61.522 62.100 -0.149 0.000 0.989 178 T CB 1.090 69.877 68.868 -0.134 0.000 1.005 178 T HN 0.605 nan 8.240 nan 0.000 0.442 179 L N 3.286 124.056 121.223 -0.755 0.000 2.280 179 L HA 0.532 4.874 4.340 0.003 0.000 0.287 179 L C -0.480 176.123 176.870 -0.445 0.000 1.023 179 L CA -0.285 54.057 54.840 -0.829 0.000 0.819 179 L CB 1.125 42.384 42.059 -1.334 0.000 1.212 179 L HN 0.616 nan 8.230 nan 0.000 0.420 180 T N 6.280 120.661 114.554 -0.289 0.000 2.758 180 T HA 0.652 5.003 4.350 0.003 0.000 0.285 180 T C -0.211 174.415 174.700 -0.124 0.000 0.981 180 T CA -0.186 61.801 62.100 -0.188 0.000 0.965 180 T CB 0.844 69.627 68.868 -0.143 0.000 0.927 180 T HN 0.412 nan 8.240 nan 0.000 0.448 181 L N 1.892 123.058 121.223 -0.096 0.000 2.322 181 L HA 0.684 5.025 4.340 0.003 0.000 0.252 181 L C 0.735 177.596 176.870 -0.015 0.000 1.055 181 L CA -1.407 53.420 54.840 -0.022 0.000 0.849 181 L CB 1.815 43.906 42.059 0.052 0.000 1.446 181 L HN 0.544 nan 8.230 nan 0.000 0.416 182 T N -3.421 111.148 114.554 0.026 0.000 2.847 182 T HA 0.212 4.564 4.350 0.003 0.000 0.279 182 T C 0.774 175.515 174.700 0.068 0.000 0.984 182 T CA -0.482 61.634 62.100 0.027 0.000 0.988 182 T CB 1.441 70.329 68.868 0.033 0.000 1.040 182 T HN 0.724 nan 8.240 nan 0.000 0.528 183 K N 0.337 120.774 120.400 0.061 0.000 2.063 183 K HA -0.197 4.125 4.320 0.003 0.000 0.208 183 K C 1.651 178.344 176.600 0.156 0.000 1.048 183 K CA 2.006 58.363 56.287 0.117 0.000 0.928 183 K CB -0.507 32.037 32.500 0.074 0.000 0.713 183 K HN 0.678 nan 8.250 nan 0.000 0.442 184 D N 0.366 120.824 120.400 0.096 0.000 2.149 184 D HA -0.145 4.497 4.640 0.003 0.000 0.198 184 D C 1.876 178.232 176.300 0.094 0.000 0.990 184 D CA 0.974 55.020 54.000 0.077 0.000 0.839 184 D CB 0.108 40.935 40.800 0.046 0.000 0.948 184 D HN 0.227 nan 8.370 nan 0.000 0.460 185 E N -0.692 119.585 120.200 0.128 0.000 2.152 185 E HA -0.153 4.198 4.350 0.003 0.000 0.192 185 E C 1.674 178.445 176.600 0.286 0.000 0.983 185 E CA 0.389 56.890 56.400 0.168 0.000 0.818 185 E CB -0.153 29.643 29.700 0.161 0.000 0.758 185 E HN 0.437 nan 8.360 nan 0.000 0.467 186 Y N 1.699 122.090 120.300 0.151 0.000 2.497 186 Y HA -0.081 4.471 4.550 0.003 0.000 0.292 186 Y C 0.876 176.914 175.900 0.229 0.000 1.137 186 Y CA 1.213 59.431 58.100 0.197 0.000 1.285 186 Y CB 0.219 38.700 38.460 0.035 0.000 0.991 186 Y HN -0.029 nan 8.280 nan 0.000 0.556 187 E N -0.126 120.085 120.200 0.020 0.000 2.423 187 E HA 0.157 4.509 4.350 0.003 0.000 0.198 187 E C 0.829 177.379 176.600 -0.082 0.000 1.038 187 E CA -0.088 56.258 56.400 -0.091 0.000 1.011 187 E CB 0.256 29.935 29.700 -0.034 0.000 1.118 187 E HN 0.461 nan 8.360 nan 0.000 0.451 188 R N 0.057 120.488 120.500 -0.115 0.000 2.508 188 R HA 0.212 4.553 4.340 0.003 0.000 0.300 188 R C 0.180 176.142 176.300 -0.564 0.000 0.970 188 R CA 0.016 55.933 56.100 -0.305 0.000 1.102 188 R CB 0.654 30.736 30.300 -0.364 0.000 1.246 188 R HN 0.103 nan 8.270 nan 0.000 0.539 189 H N -1.108 117.946 119.070 -0.028 0.000 2.946 189 H HA 0.195 4.752 4.556 0.003 0.000 0.365 189 H C -0.082 175.197 175.328 -0.081 0.000 1.197 189 H CA -0.737 55.253 56.048 -0.096 0.000 1.131 189 H CB 2.108 31.746 29.762 -0.206 0.000 1.849 189 H HN -0.148 nan 8.280 nan 0.000 0.555 190 N N -0.203 118.494 118.700 -0.005 0.000 2.684 190 N HA -0.043 4.699 4.740 0.003 0.000 0.220 190 N C -0.028 175.468 175.510 -0.023 0.000 1.037 190 N CA 0.323 53.378 53.050 0.009 0.000 0.975 190 N CB 0.493 38.974 38.487 -0.009 0.000 1.426 190 N HN 0.281 nan 8.380 nan 0.000 0.450 191 S N -0.315 115.274 115.700 -0.185 0.000 2.513 191 S HA 0.384 4.855 4.470 0.003 0.000 0.276 191 S C -1.578 172.672 174.600 -0.584 0.000 1.254 191 S CA -0.348 57.700 58.200 -0.254 0.000 1.053 191 S CB -0.086 63.008 63.200 -0.177 0.000 0.958 191 S HN 0.278 nan 8.310 nan 0.000 0.491 192 Y N 2.106 122.156 120.300 -0.417 0.000 2.331 192 Y HA 0.383 4.935 4.550 0.002 0.000 0.334 192 Y C 0.381 176.079 175.900 -0.337 0.000 0.960 192 Y CA -0.650 57.213 58.100 -0.395 0.000 1.130 192 Y CB 2.078 40.111 38.460 -0.712 0.000 1.164 192 Y HN 0.443 nan 8.280 nan 0.000 0.458 193 T N 2.263 116.778 114.554 -0.066 0.000 2.848 193 T HA 0.276 4.628 4.350 0.003 0.000 0.285 193 T C -1.225 173.278 174.700 -0.329 0.000 0.995 193 T CA -0.595 61.412 62.100 -0.155 0.000 0.970 193 T CB 1.111 69.890 68.868 -0.149 0.000 0.976 193 T HN 0.721 nan 8.240 nan 0.000 0.441 194 c N 4.300 122.589 118.600 -0.519 0.000 2.225 194 c HA 0.546 5.118 4.570 0.003 0.000 0.323 194 c C 0.208 173.997 174.090 -0.502 0.000 1.164 194 c CA -0.556 55.219 56.329 -0.923 0.000 1.565 194 c CB -1.268 40.663 42.510 -0.965 0.000 2.124 194 c HN 0.996 nan 8.230 nan 0.000 0.461 195 E N 4.088 124.028 120.200 -0.433 0.000 2.134 195 E HA 0.621 4.972 4.350 0.003 0.000 0.278 195 E C -0.567 175.905 176.600 -0.212 0.000 0.959 195 E CA -0.246 56.002 56.400 -0.252 0.000 0.783 195 E CB 1.404 30.994 29.700 -0.183 0.000 1.095 195 E HN 0.873 nan 8.360 nan 0.000 0.399 196 A N 3.766 126.487 122.820 -0.166 0.000 2.267 196 A HA 0.343 4.664 4.320 0.003 0.000 0.315 196 A C -0.202 177.334 177.584 -0.080 0.000 1.297 196 A CA -0.725 51.228 52.037 -0.140 0.000 0.865 196 A CB 0.659 19.553 19.000 -0.176 0.000 1.165 196 A HN 0.618 nan 8.150 nan 0.000 0.513 197 T N 0.720 115.245 114.554 -0.049 0.000 2.743 197 T HA 0.561 4.913 4.350 0.003 0.000 0.293 197 T C -0.317 174.415 174.700 0.052 0.000 0.945 197 T CA -0.302 61.794 62.100 -0.007 0.000 1.030 197 T CB 0.467 69.328 68.868 -0.013 0.000 0.912 197 T HN 0.724 nan 8.240 nan 0.000 0.483 198 H N 1.820 120.848 119.070 -0.070 0.000 2.980 198 H HA 0.330 4.887 4.556 0.002 0.000 0.367 198 H C 0.755 176.067 175.328 -0.025 0.000 1.206 198 H CA -0.859 55.151 56.048 -0.064 0.000 1.126 198 H CB 2.330 32.034 29.762 -0.097 0.000 1.838 198 H HN 0.710 nan 8.280 nan 0.000 0.552 199 K N 0.609 120.687 120.400 -0.537 0.000 2.160 199 K HA -0.127 4.195 4.320 0.003 0.000 0.206 199 K C 1.240 177.744 176.600 -0.159 0.000 1.047 199 K CA 2.111 58.193 56.287 -0.342 0.000 0.930 199 K CB -0.184 32.072 32.500 -0.405 0.000 0.720 199 K HN 0.640 nan 8.250 nan 0.000 0.450 200 T N -1.854 112.660 114.554 -0.067 0.000 3.139 200 T HA 0.006 4.358 4.350 0.003 0.000 0.267 200 T C 0.492 175.235 174.700 0.071 0.000 1.164 200 T CA 0.383 62.545 62.100 0.103 0.000 1.075 200 T CB -0.108 68.924 68.868 0.274 0.000 0.904 200 T HN 0.131 nan 8.240 nan 0.000 0.540 201 S N -2.027 113.695 115.700 0.037 0.000 2.680 201 S HA 0.311 4.782 4.470 0.003 0.000 0.284 201 S C 0.625 175.230 174.600 0.008 0.000 1.055 201 S CA -0.255 57.960 58.200 0.024 0.000 0.849 201 S CB 0.760 63.980 63.200 0.033 0.000 1.068 201 S HN 0.134 nan 8.310 nan 0.000 0.453 202 T N 2.031 116.586 114.554 0.001 0.000 2.732 202 T HA 0.093 4.444 4.350 0.003 0.000 0.261 202 T C 0.795 175.491 174.700 -0.006 0.000 1.040 202 T CA 1.163 63.260 62.100 -0.005 0.000 1.145 202 T CB -0.248 68.616 68.868 -0.006 0.000 0.866 202 T HN 0.584 nan 8.240 nan 0.000 0.427 203 S N 2.734 118.431 115.700 -0.005 0.000 2.564 203 S HA 0.304 4.776 4.470 0.003 0.000 0.278 203 S C -2.286 172.307 174.600 -0.011 0.000 1.333 203 S CA -1.042 57.152 58.200 -0.010 0.000 1.048 203 S CB 0.775 63.970 63.200 -0.009 0.000 0.900 203 S HN 0.212 nan 8.310 nan 0.000 0.505 204 P HA 0.354 nan 4.420 nan 0.000 0.276 204 P C -0.710 176.565 177.300 -0.041 0.000 1.244 204 P CA -0.604 62.475 63.100 -0.035 0.000 0.801 204 P CB 0.374 32.044 31.700 -0.051 0.000 1.006 205 I N 0.759 121.297 120.570 -0.054 0.000 2.532 205 I HA 0.299 4.470 4.170 0.003 0.000 0.292 205 I C 0.008 176.073 176.117 -0.086 0.000 1.014 205 I CA -0.211 61.054 61.300 -0.059 0.000 1.340 205 I CB 0.826 38.786 38.000 -0.066 0.000 1.422 205 I HN 0.067 nan 8.210 nan 0.000 0.528 206 V N 2.281 122.147 119.914 -0.080 0.000 2.623 206 V HA 0.717 4.838 4.120 0.003 0.000 0.304 206 V C -0.667 175.373 176.094 -0.090 0.000 1.054 206 V CA -0.858 61.381 62.300 -0.101 0.000 0.882 206 V CB 1.531 33.303 31.823 -0.085 0.000 1.002 206 V HN 0.606 nan 8.190 nan 0.000 0.424 207 K N 2.201 122.531 120.400 -0.116 0.000 2.397 207 K HA 0.885 5.206 4.320 0.003 0.000 0.253 207 K C -0.661 175.892 176.600 -0.077 0.000 0.932 207 K CA -0.026 56.213 56.287 -0.080 0.000 0.795 207 K CB 2.369 34.819 32.500 -0.082 0.000 1.159 207 K HN 1.009 nan 8.250 nan 0.000 0.424 208 S N 1.718 117.405 115.700 -0.022 0.000 2.651 208 S HA 0.799 5.271 4.470 0.003 0.000 0.279 208 S C -1.660 173.006 174.600 0.110 0.000 1.148 208 S CA -0.796 57.386 58.200 -0.029 0.000 0.837 208 S CB 0.855 64.015 63.200 -0.068 0.000 1.138 208 S HN 0.491 nan 8.310 nan 0.000 0.478 209 F N -0.754 119.254 119.950 0.097 0.000 2.713 209 F HA 0.656 5.184 4.527 0.002 0.000 0.311 209 F C -1.496 174.401 175.800 0.160 0.000 1.141 209 F CA -0.965 57.095 58.000 0.099 0.000 0.939 209 F CB 0.917 39.972 39.000 0.091 0.000 1.325 209 F HN 0.367 nan 8.300 nan 0.000 0.453 210 N N 1.576 120.536 118.700 0.433 0.000 2.372 210 N HA 0.282 5.024 4.740 0.003 0.000 0.291 210 N C -1.131 174.680 175.510 0.501 0.000 1.024 210 N CA -0.773 52.465 53.050 0.313 0.000 0.873 210 N CB 2.509 41.094 38.487 0.164 0.000 1.206 210 N HN 0.755 nan 8.380 nan 0.000 0.486 211 R N 1.911 122.693 120.500 0.470 0.000 2.488 211 R HA -0.057 4.284 4.340 0.003 0.000 0.317 211 R C -0.332 176.076 176.300 0.181 0.000 0.941 211 R CA 0.461 56.770 56.100 0.349 0.000 1.076 211 R CB -0.085 30.265 30.300 0.083 0.000 0.917 211 R HN 0.583 nan 8.270 nan 0.000 0.407 212 N N 4.040 122.833 118.700 0.155 0.000 2.706 212 N HA 0.003 4.744 4.740 0.003 0.000 0.240 212 N C -1.001 174.548 175.510 0.065 0.000 1.039 212 N CA -0.413 52.692 53.050 0.091 0.000 0.888 212 N CB 0.782 39.318 38.487 0.081 0.000 1.128 212 N HN 0.564 nan 8.380 nan 0.000 0.512 213 E N 2.659 122.888 120.200 0.049 0.000 2.614 213 E HA -0.041 4.311 4.350 0.003 0.000 0.245 213 E C -0.161 176.460 176.600 0.034 0.000 1.039 213 E CA 0.451 56.876 56.400 0.041 0.000 0.948 213 E CB 0.134 29.849 29.700 0.025 0.000 0.937 213 E HN 0.595 nan 8.360 nan 0.000 0.498 214 C N 0.000 119.321 119.300 0.034 0.000 2.653 214 C HA 0.000 4.462 4.460 0.003 0.000 0.325 214 C CA 0.000 59.032 59.018 0.024 0.000 1.963 214 C CB 0.000 27.752 27.740 0.019 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568