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 1fon_1_A DATA FIRST_RESID 9 DATA SEQUENCE SWSWQVSLQY EKDGAFHHTc GGSLIAPDWV VTAGHcISTS RTYQVVLGEY DATA SEQUENCE DRSVLEGSEQ VIPINAGDLF VHPLWNSNCV ACGNDIALVK LSRSAQLGDK DATA SEQUENCE VQLANLPPAG DILPNEAPcY ISGWGRLYTG GPLPDKLQQA LLPTVDYEHc DATA SEQUENCE SQWDWWGITV KKTMVcAGGD TRSGcNGDSG GPLNcPAADG SWQVHGVTSF DATA SEQUENCE VSAFGcNTIK KPTVFTRVSA FIDWIDETIA SN 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.524 174.600 -0.126 0.000 1.055 9 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 9 S CB 0.000 63.063 63.200 -0.229 0.000 0.593 10 W N 2.551 123.772 121.300 -0.131 0.000 2.496 10 W HA 0.769 5.429 4.660 0.000 0.000 0.327 10 W C 0.610 177.051 176.519 -0.130 0.000 1.086 10 W CA 0.023 57.288 57.345 -0.133 0.000 1.222 10 W CB 1.962 31.342 29.460 -0.134 0.000 1.304 10 W HN 0.950 nan 8.180 nan 0.000 0.547 11 S N 0.560 116.308 115.700 0.079 0.000 2.618 11 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 11 S C -1.739 172.881 174.600 0.033 0.000 1.138 11 S CA -1.122 57.116 58.200 0.064 0.000 0.844 11 S CB 1.276 64.474 63.200 -0.002 0.000 1.127 11 S HN 0.435 nan 8.310 nan 0.000 0.474 12 W N 1.277 122.677 121.300 0.167 0.000 2.429 12 W HA 0.523 5.183 4.660 -0.000 0.000 0.314 12 W C 0.100 176.726 176.519 0.178 0.000 1.062 12 W CA -0.290 57.171 57.345 0.194 0.000 1.211 12 W CB 1.588 31.139 29.460 0.152 0.000 1.305 12 W HN 0.510 nan 8.180 nan 0.000 0.476 13 Q N 2.186 122.282 119.800 0.493 0.000 2.257 13 Q HA 0.610 4.949 4.340 -0.000 0.000 0.262 13 Q C -0.796 175.502 176.000 0.497 0.000 0.997 13 Q CA -0.984 55.032 55.803 0.356 0.000 0.873 13 Q CB 2.550 31.434 28.738 0.242 0.000 1.312 13 Q HN 0.268 nan 8.270 nan 0.000 0.450 14 V N 0.809 120.982 119.914 0.432 0.000 2.555 14 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 14 V C -0.324 176.129 176.094 0.598 0.000 1.038 14 V CA -0.642 61.915 62.300 0.428 0.000 0.887 14 V CB 1.921 33.912 31.823 0.281 0.000 0.991 14 V HN 0.757 nan 8.190 nan 0.000 0.434 15 S N 4.954 120.974 115.700 0.533 0.000 2.605 15 S HA 0.694 5.163 4.470 -0.000 0.000 0.308 15 S C -1.036 173.773 174.600 0.349 0.000 1.113 15 S CA -0.520 58.035 58.200 0.592 0.000 1.049 15 S CB 0.755 64.364 63.200 0.681 0.000 1.001 15 S HN 0.601 nan 8.310 nan 0.000 0.480 16 L N 5.025 126.390 121.223 0.238 0.000 2.275 16 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 16 L C -0.022 177.001 176.870 0.254 0.000 1.046 16 L CA -0.261 54.711 54.840 0.219 0.000 0.805 16 L CB 1.327 43.481 42.059 0.158 0.000 1.193 16 L HN 0.671 nan 8.230 nan 0.000 0.426 17 Q N 3.387 123.392 119.800 0.342 0.000 2.397 17 Q HA 0.465 4.805 4.340 -0.000 0.000 0.275 17 Q C -1.592 174.654 176.000 0.411 0.000 1.090 17 Q CA -0.898 55.106 55.803 0.335 0.000 0.809 17 Q CB 2.856 31.751 28.738 0.262 0.000 1.362 17 Q HN 0.493 nan 8.270 nan 0.000 0.431 18 Y N -1.894 118.472 120.300 0.110 0.000 2.509 18 Y HA 0.615 5.165 4.550 -0.001 0.000 0.341 18 Y C -0.603 175.100 175.900 -0.328 0.000 1.038 18 Y CA -1.393 56.575 58.100 -0.221 0.000 1.089 18 Y CB 1.271 39.466 38.460 -0.443 0.000 1.241 18 Y HN 0.629 nan 8.280 nan 0.000 0.468 19 E N 2.932 122.733 120.200 -0.664 0.000 2.259 19 E HA 0.379 4.729 4.350 -0.000 0.000 0.281 19 E C -1.311 175.083 176.600 -0.344 0.000 1.027 19 E CA -0.659 55.149 56.400 -0.987 0.000 0.838 19 E CB 0.809 29.791 29.700 -1.197 0.000 1.066 19 E HN 0.707 nan 8.360 nan 0.000 0.401 20 K N 3.470 123.741 120.400 -0.216 0.000 2.523 20 K HA 0.166 4.486 4.320 -0.000 0.000 0.257 20 K C -1.297 175.311 176.600 0.013 0.000 0.932 20 K CA -0.587 55.678 56.287 -0.037 0.000 0.812 20 K CB 1.199 33.703 32.500 0.007 0.000 1.326 20 K HN 0.537 nan 8.250 nan 0.000 0.433 21 D N 2.367 122.750 120.400 -0.027 0.000 2.772 21 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 21 D C 0.359 176.636 176.300 -0.039 0.000 1.143 21 D CA 1.964 55.953 54.000 -0.018 0.000 0.700 21 D CB -1.117 39.687 40.800 0.006 0.000 1.076 21 D HN 1.060 nan 8.370 nan 0.000 0.430 22 G N -1.214 107.536 108.800 -0.084 0.000 2.249 22 G HA2 0.083 4.042 3.960 -0.000 0.000 0.273 22 G HA3 0.083 4.042 3.960 -0.000 0.000 0.273 22 G C 0.277 175.108 174.900 -0.115 0.000 1.036 22 G CA 0.815 45.862 45.100 -0.088 0.000 0.824 22 G HN 1.398 nan 8.290 nan 0.000 0.504 23 A N -1.263 121.423 122.820 -0.225 0.000 2.604 23 A HA 0.785 5.105 4.320 -0.000 0.000 0.295 23 A C -0.757 176.370 177.584 -0.761 0.000 1.067 23 A CA -0.802 51.032 52.037 -0.338 0.000 0.683 23 A CB 0.993 19.823 19.000 -0.282 0.000 1.281 23 A HN 0.718 nan 8.150 nan 0.000 0.407 24 F N 0.953 120.570 119.950 -0.555 0.000 2.394 24 F HA 0.565 5.092 4.527 -0.001 0.000 0.340 24 F C 0.482 175.771 175.800 -0.850 0.000 1.105 24 F CA 0.691 58.344 58.000 -0.578 0.000 1.124 24 F CB 1.418 40.254 39.000 -0.274 0.000 1.145 24 F HN 0.569 nan 8.300 nan 0.000 0.505 25 H N -0.266 118.609 119.070 -0.324 0.000 2.609 25 H HA 0.230 4.786 4.556 -0.001 0.000 0.344 25 H C -0.846 174.402 175.328 -0.133 0.000 1.040 25 H CA -0.974 54.878 56.048 -0.327 0.000 1.216 25 H CB 0.958 30.371 29.762 -0.583 0.000 1.529 25 H HN 0.610 nan 8.280 nan 0.000 0.519 26 H N 1.399 120.422 119.070 -0.080 0.000 3.001 26 H HA 0.011 4.567 4.556 -0.000 0.000 0.334 26 H C 0.653 176.109 175.328 0.214 0.000 1.034 26 H CA 1.057 57.131 56.048 0.043 0.000 1.420 26 H CB 0.914 30.592 29.762 -0.140 0.000 1.405 26 H HN 0.730 nan 8.280 nan 0.000 0.593 27 T N 3.048 117.499 114.554 -0.172 0.000 3.010 27 T HA 0.242 4.592 4.350 -0.000 0.000 0.252 27 T C -0.610 173.997 174.700 -0.154 0.000 0.963 27 T CA 0.551 62.669 62.100 0.030 0.000 0.952 27 T CB 0.231 69.288 68.868 0.315 0.000 1.182 27 T HN 0.640 nan 8.240 nan 0.000 0.495 28 c N 0.220 118.583 118.600 -0.395 0.000 3.285 28 c HA 0.751 5.321 4.570 -0.000 0.000 0.325 28 c C 1.057 175.168 174.090 0.034 0.000 1.304 28 c CA -1.139 55.125 56.329 -0.108 0.000 1.319 28 c CB 1.169 43.661 42.510 -0.031 0.000 1.640 28 c HN 0.551 nan 8.230 nan 0.000 0.477 29 G N 0.218 109.163 108.800 0.242 0.000 2.504 29 G HA2 0.751 4.711 3.960 -0.000 0.000 0.257 29 G HA3 0.751 4.711 3.960 -0.000 0.000 0.257 29 G C 0.085 175.083 174.900 0.164 0.000 1.451 29 G CA 0.306 45.582 45.100 0.292 0.000 1.059 29 G HN 1.725 nan 8.290 nan 0.000 0.550 30 G N -2.597 106.290 108.800 0.146 0.000 2.321 30 G HA2 0.467 4.426 3.960 -0.000 0.000 0.298 30 G HA3 0.467 4.426 3.960 -0.000 0.000 0.298 30 G C -1.304 173.671 174.900 0.126 0.000 1.385 30 G CA 0.441 45.610 45.100 0.116 0.000 0.856 30 G HN 1.240 nan 8.290 nan 0.000 0.584 31 S N -0.662 115.110 115.700 0.119 0.000 2.707 31 S HA 0.529 4.999 4.470 -0.000 0.000 0.303 31 S C -0.661 174.018 174.600 0.132 0.000 1.132 31 S CA -0.527 57.746 58.200 0.123 0.000 1.046 31 S CB 1.026 64.289 63.200 0.106 0.000 1.004 31 S HN 1.240 nan 8.310 nan 0.000 0.483 32 L N 7.558 128.870 121.223 0.147 0.000 2.485 32 L HA 0.415 4.755 4.340 -0.000 0.000 0.279 32 L C 0.768 177.709 176.870 0.119 0.000 1.124 32 L CA 0.457 55.374 54.840 0.128 0.000 0.888 32 L CB 0.064 42.193 42.059 0.117 0.000 1.217 32 L HN 0.808 nan 8.230 nan 0.000 0.464 33 I N 2.033 122.675 120.570 0.119 0.000 3.708 33 I HA 0.575 4.745 4.170 -0.000 0.000 0.302 33 I C 0.693 176.866 176.117 0.093 0.000 1.255 33 I CA 0.163 61.522 61.300 0.098 0.000 1.362 33 I CB 0.093 38.135 38.000 0.069 0.000 1.100 33 I HN 0.556 nan 8.210 nan 0.000 0.434 34 A N 0.948 123.846 122.820 0.130 0.000 2.527 34 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 34 A C -2.336 175.287 177.584 0.064 0.000 1.117 34 A CA -1.240 50.874 52.037 0.127 0.000 0.723 34 A CB 0.755 19.912 19.000 0.261 0.000 1.313 34 A HN -0.117 nan 8.150 nan 0.000 0.411 35 P HA -0.062 nan 4.420 nan 0.000 0.225 35 P C -0.085 177.154 177.300 -0.101 0.000 1.148 35 P CA 1.909 64.956 63.100 -0.088 0.000 0.779 35 P CB 0.091 31.740 31.700 -0.086 0.000 0.780 36 D N -4.901 115.450 120.400 -0.081 0.000 2.563 36 D HA 0.124 4.764 4.640 -0.000 0.000 0.237 36 D C -0.675 175.428 176.300 -0.328 0.000 1.282 36 D CA -0.442 53.429 54.000 -0.216 0.000 0.816 36 D CB -0.520 40.101 40.800 -0.299 0.000 1.066 36 D HN 0.093 nan 8.370 nan 0.000 0.501 37 W N 0.556 121.840 121.300 -0.026 0.000 2.656 37 W HA 0.632 5.291 4.660 -0.001 0.000 0.327 37 W C -0.970 175.552 176.519 0.005 0.000 1.041 37 W CA -1.063 56.276 57.345 -0.009 0.000 1.229 37 W CB 2.065 31.504 29.460 -0.035 0.000 1.397 37 W HN -0.309 nan 8.180 nan 0.000 0.479 38 V N 4.160 124.247 119.914 0.290 0.000 2.495 38 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 38 V C -0.376 175.838 176.094 0.200 0.000 1.031 38 V CA -1.077 61.342 62.300 0.198 0.000 0.871 38 V CB 1.664 33.570 31.823 0.138 0.000 0.988 38 V HN 0.276 nan 8.190 nan 0.000 0.432 39 V N 4.161 124.162 119.914 0.145 0.000 2.407 39 V HA 0.660 4.779 4.120 -0.000 0.000 0.278 39 V C 0.278 176.415 176.094 0.072 0.000 1.037 39 V CA 0.061 62.428 62.300 0.111 0.000 0.900 39 V CB 1.179 33.053 31.823 0.085 0.000 0.983 39 V HN 0.992 nan 8.190 nan 0.000 0.459 40 T N 2.903 117.474 114.554 0.029 0.000 2.654 40 T HA 0.758 5.108 4.350 -0.000 0.000 0.289 40 T C -0.527 174.079 174.700 -0.156 0.000 1.062 40 T CA 0.124 62.198 62.100 -0.043 0.000 1.041 40 T CB 1.780 70.620 68.868 -0.046 0.000 1.417 40 T HN 0.981 nan 8.240 nan 0.000 0.510 41 A N 0.127 122.766 122.820 -0.302 0.000 2.354 41 A HA 0.588 4.908 4.320 -0.000 0.000 0.269 41 A C 1.531 178.734 177.584 -0.636 0.000 1.109 41 A CA 0.244 51.964 52.037 -0.528 0.000 0.800 41 A CB 0.093 18.619 19.000 -0.791 0.000 1.045 41 A HN 1.062 nan 8.150 nan 0.000 0.489 42 G N 0.772 109.111 108.800 -0.769 0.000 2.450 42 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 42 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 42 G C 1.207 175.612 174.900 -0.824 0.000 1.130 42 G CA 1.270 45.862 45.100 -0.846 0.000 0.760 42 G HN 1.060 nan 8.290 nan 0.000 0.557 43 H N -0.865 117.679 119.070 -0.877 0.000 2.560 43 H HA 0.007 4.562 4.556 -0.001 0.000 0.283 43 H C 1.740 177.021 175.328 -0.079 0.000 1.028 43 H CA 0.979 56.878 56.048 -0.249 0.000 1.221 43 H CB -0.709 28.990 29.762 -0.105 0.000 1.363 43 H HN 0.321 nan 8.280 nan 0.000 0.594 44 c N 1.117 119.507 118.600 -0.350 0.000 2.514 44 c HA 0.276 4.846 4.570 -0.000 0.000 0.271 44 c C 1.200 175.254 174.090 -0.060 0.000 1.399 44 c CA -0.205 56.025 56.329 -0.164 0.000 1.765 44 c CB -0.683 41.673 42.510 -0.258 0.000 1.893 44 c HN 0.368 nan 8.230 nan 0.000 0.531 45 I N 1.134 121.649 120.570 -0.093 0.000 2.406 45 I HA 0.279 4.448 4.170 -0.000 0.000 0.290 45 I C -0.393 175.768 176.117 0.072 0.000 0.999 45 I CA 0.332 61.567 61.300 -0.108 0.000 1.124 45 I CB 1.362 39.221 38.000 -0.235 0.000 1.289 45 I HN -0.004 nan 8.210 nan 0.000 0.441 46 S N 1.831 117.645 115.700 0.189 0.000 2.552 46 S HA 0.220 4.690 4.470 -0.000 0.000 0.314 46 S C 0.754 175.499 174.600 0.241 0.000 1.099 46 S CA -0.728 57.572 58.200 0.167 0.000 1.070 46 S CB 1.310 64.579 63.200 0.115 0.000 0.998 46 S HN 0.784 nan 8.310 nan 0.000 0.474 47 T N -0.677 113.965 114.554 0.147 0.000 3.163 47 T HA -0.003 4.346 4.350 -0.000 0.000 0.260 47 T C 1.407 176.190 174.700 0.140 0.000 1.156 47 T CA 0.773 62.958 62.100 0.142 0.000 1.072 47 T CB -0.273 68.629 68.868 0.057 0.000 0.937 47 T HN 0.416 nan 8.240 nan 0.000 0.528 48 S N 0.696 116.469 115.700 0.120 0.000 2.425 48 S HA 0.149 4.619 4.470 -0.000 0.000 0.225 48 S C 1.122 175.758 174.600 0.060 0.000 1.024 48 S CA -0.029 58.215 58.200 0.074 0.000 0.951 48 S CB -0.022 63.205 63.200 0.046 0.000 0.796 48 S HN 0.553 nan 8.310 nan 0.000 0.498 49 R N 1.736 122.273 120.500 0.063 0.000 2.582 49 R HA 0.260 4.600 4.340 -0.000 0.000 0.271 49 R C -0.349 175.890 176.300 -0.102 0.000 1.078 49 R CA 0.121 56.176 56.100 -0.075 0.000 1.127 49 R CB 0.179 30.330 30.300 -0.248 0.000 1.038 49 R HN 0.088 nan 8.270 nan 0.000 0.500 50 T N 2.806 117.285 114.554 -0.124 0.000 2.794 50 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 50 T C -0.567 174.098 174.700 -0.059 0.000 0.949 50 T CA 0.035 62.131 62.100 -0.008 0.000 1.101 50 T CB 0.099 68.999 68.868 0.053 0.000 0.905 50 T HN 0.265 nan 8.240 nan 0.000 0.516 51 Y N 1.963 122.425 120.300 0.270 0.000 2.487 51 Y HA 0.512 5.061 4.550 -0.001 0.000 0.337 51 Y C 0.498 176.524 175.900 0.211 0.000 1.076 51 Y CA -0.983 57.291 58.100 0.289 0.000 1.115 51 Y CB 1.731 40.287 38.460 0.160 0.000 1.235 51 Y HN 0.608 nan 8.280 nan 0.000 0.468 52 Q N -0.120 119.834 119.800 0.256 0.000 2.416 52 Q HA 0.806 5.146 4.340 -0.000 0.000 0.281 52 Q C -2.245 173.801 176.000 0.076 0.000 1.067 52 Q CA -1.166 54.631 55.803 -0.009 0.000 0.809 52 Q CB 2.319 30.783 28.738 -0.456 0.000 1.418 52 Q HN 0.412 nan 8.270 nan 0.000 0.411 53 V N 1.888 121.827 119.914 0.041 0.000 2.398 53 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 53 V C -0.584 175.549 176.094 0.066 0.000 1.026 53 V CA -0.657 61.695 62.300 0.086 0.000 0.868 53 V CB 1.694 33.562 31.823 0.076 0.000 0.982 53 V HN 0.673 nan 8.190 nan 0.000 0.443 54 V N 6.758 126.749 119.914 0.128 0.000 2.398 54 V HA 0.507 4.626 4.120 -0.000 0.000 0.286 54 V C -0.116 176.102 176.094 0.206 0.000 1.026 54 V CA -0.450 61.926 62.300 0.128 0.000 0.868 54 V CB 1.584 33.484 31.823 0.128 0.000 0.982 54 V HN 0.603 nan 8.190 nan 0.000 0.443 55 L N 3.760 125.110 121.223 0.212 0.000 2.330 55 L HA 0.966 5.306 4.340 -0.000 0.000 0.271 55 L C 0.397 177.520 176.870 0.423 0.000 1.013 55 L CA -0.444 54.606 54.840 0.351 0.000 0.816 55 L CB 2.228 44.454 42.059 0.278 0.000 1.287 55 L HN 0.784 nan 8.230 nan 0.000 0.435 56 G N 0.774 109.909 108.800 0.558 0.000 2.766 56 G HA2 0.389 4.349 3.960 -0.000 0.000 0.297 56 G HA3 0.389 4.349 3.960 -0.000 0.000 0.297 56 G C -1.873 173.124 174.900 0.161 0.000 1.431 56 G CA -0.358 44.937 45.100 0.324 0.000 1.042 56 G HN 0.544 nan 8.290 nan 0.000 0.542 57 E N 0.674 120.636 120.200 -0.396 0.000 2.216 57 E HA 0.603 4.952 4.350 -0.000 0.000 0.279 57 E C -1.295 175.007 176.600 -0.497 0.000 0.997 57 E CA -0.683 55.263 56.400 -0.757 0.000 0.817 57 E CB 1.187 30.144 29.700 -1.239 0.000 1.096 57 E HN 0.424 nan 8.360 nan 0.000 0.393 58 Y N 1.943 122.073 120.300 -0.283 0.000 2.425 58 Y HA 0.243 4.793 4.550 -0.001 0.000 0.344 58 Y C -0.577 175.008 175.900 -0.526 0.000 0.969 58 Y CA -1.017 56.902 58.100 -0.303 0.000 1.052 58 Y CB 1.917 40.253 38.460 -0.206 0.000 1.215 58 Y HN 0.466 nan 8.280 nan 0.000 0.451 59 D N 2.638 122.588 120.400 -0.751 0.000 2.349 59 D HA 0.570 5.210 4.640 -0.000 0.000 0.232 59 D C 0.697 176.633 176.300 -0.607 0.000 1.071 59 D CA 0.850 54.090 54.000 -1.267 0.000 0.832 59 D CB 0.673 40.343 40.800 -1.883 0.000 1.086 59 D HN 0.879 nan 8.370 nan 0.000 0.504 60 R N 2.347 122.572 120.500 -0.459 0.000 3.988 60 R HA -0.232 4.108 4.340 -0.000 0.000 0.345 60 R C 1.292 177.488 176.300 -0.173 0.000 0.241 60 R CA 1.843 57.781 56.100 -0.270 0.000 1.136 60 R CB -2.520 27.640 30.300 -0.233 0.000 1.014 60 R HN 1.083 nan 8.270 nan 0.000 0.555 61 S N -0.195 115.439 115.700 -0.110 0.000 2.602 61 S HA 0.567 5.036 4.470 -0.000 0.000 0.240 61 S C 0.107 174.788 174.600 0.135 0.000 0.992 61 S CA 0.365 58.550 58.200 -0.025 0.000 0.971 61 S CB 0.344 63.508 63.200 -0.060 0.000 0.855 61 S HN 1.296 nan 8.310 nan 0.000 0.481 62 V N 2.661 122.603 119.914 0.046 0.000 2.417 62 V HA 0.466 4.585 4.120 -0.000 0.000 0.291 62 V C -0.174 175.774 176.094 -0.242 0.000 1.024 62 V CA -0.974 61.298 62.300 -0.045 0.000 0.861 62 V CB 1.438 33.171 31.823 -0.149 0.000 0.985 62 V HN 0.559 nan 8.190 nan 0.000 0.436 63 L N 5.709 126.705 121.223 -0.379 0.000 2.410 63 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 63 L C 0.070 176.684 176.870 -0.426 0.000 1.152 63 L CA 0.814 55.198 54.840 -0.760 0.000 0.855 63 L CB 0.272 41.991 42.059 -0.567 0.000 1.129 63 L HN 0.606 nan 8.230 nan 0.000 0.463 64 E N 4.541 124.500 120.200 -0.400 0.000 2.187 64 E HA 0.609 4.959 4.350 -0.000 0.000 0.268 64 E C 0.407 176.941 176.600 -0.111 0.000 0.896 64 E CA 0.123 56.416 56.400 -0.179 0.000 0.766 64 E CB 1.484 31.158 29.700 -0.044 0.000 1.142 64 E HN 0.948 nan 8.360 nan 0.000 0.408 65 G N 3.011 111.777 108.800 -0.056 0.000 2.562 65 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.250 65 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.250 65 G C -0.411 174.467 174.900 -0.037 0.000 1.269 65 G CA -0.171 44.916 45.100 -0.022 0.000 0.919 65 G HN 0.518 nan 8.290 nan 0.000 0.574 66 S N 0.755 116.458 115.700 0.004 0.000 2.578 66 S HA 0.586 5.055 4.470 -0.000 0.000 0.301 66 S C 0.178 174.809 174.600 0.051 0.000 1.091 66 S CA -0.013 58.192 58.200 0.009 0.000 1.032 66 S CB 1.700 64.910 63.200 0.018 0.000 1.064 66 S HN 0.986 nan 8.310 nan 0.000 0.508 67 E N 1.622 121.843 120.200 0.035 0.000 2.398 67 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 67 E C -0.810 175.845 176.600 0.091 0.000 1.046 67 E CA -0.462 55.986 56.400 0.079 0.000 0.908 67 E CB 0.298 30.017 29.700 0.030 0.000 0.963 67 E HN 0.534 nan 8.360 nan 0.000 0.431 68 Q N 1.404 121.278 119.800 0.124 0.000 2.312 68 Q HA 0.501 4.840 4.340 -0.000 0.000 0.263 68 Q C -1.001 175.021 176.000 0.035 0.000 0.995 68 Q CA -1.100 54.742 55.803 0.066 0.000 0.853 68 Q CB 2.395 31.167 28.738 0.056 0.000 1.300 68 Q HN 0.387 nan 8.270 nan 0.000 0.448 69 V N 3.967 123.876 119.914 -0.008 0.000 2.409 69 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 69 V C -0.454 175.599 176.094 -0.068 0.000 1.020 69 V CA -0.524 61.748 62.300 -0.046 0.000 0.848 69 V CB 1.372 33.148 31.823 -0.079 0.000 0.990 69 V HN 0.676 nan 8.190 nan 0.000 0.430 70 I N 7.312 127.838 120.570 -0.073 0.000 2.468 70 I HA 0.393 4.563 4.170 -0.000 0.000 0.285 70 I C -2.447 173.623 176.117 -0.078 0.000 1.039 70 I CA -1.942 59.316 61.300 -0.070 0.000 1.074 70 I CB 2.821 40.788 38.000 -0.056 0.000 1.228 70 I HN 0.412 nan 8.210 nan 0.000 0.436 71 P HA 0.245 nan 4.420 nan 0.000 0.272 71 P C -0.956 176.335 177.300 -0.015 0.000 1.223 71 P CA -0.068 62.998 63.100 -0.057 0.000 0.784 71 P CB 1.282 32.953 31.700 -0.048 0.000 0.923 72 I N 1.728 122.320 120.570 0.036 0.000 2.436 72 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 72 I C 0.349 176.495 176.117 0.048 0.000 1.010 72 I CA -0.881 60.441 61.300 0.038 0.000 1.098 72 I CB 1.188 39.241 38.000 0.088 0.000 1.266 72 I HN 0.231 nan 8.210 nan 0.000 0.434 73 N N 3.957 122.657 118.700 0.000 0.000 2.520 73 N HA 0.277 5.017 4.740 -0.000 0.000 0.273 73 N C 0.204 175.706 175.510 -0.013 0.000 1.155 73 N CA -0.234 52.815 53.050 -0.002 0.000 0.967 73 N CB 1.566 40.038 38.487 -0.025 0.000 1.092 73 N HN 0.722 nan 8.380 nan 0.000 0.457 74 A N 0.935 123.763 122.820 0.013 0.000 2.546 74 A HA 0.426 4.745 4.320 -0.000 0.000 0.243 74 A C 1.390 178.935 177.584 -0.066 0.000 1.063 74 A CA 0.696 52.733 52.037 0.001 0.000 0.757 74 A CB -0.527 18.490 19.000 0.029 0.000 0.991 74 A HN 0.945 nan 8.150 nan 0.000 0.503 75 G N 1.833 110.546 108.800 -0.146 0.000 2.213 75 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 75 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 75 G C 0.399 175.058 174.900 -0.402 0.000 0.991 75 G CA 0.602 45.572 45.100 -0.216 0.000 0.629 75 G HN 0.676 nan 8.290 nan 0.000 0.517 76 D N 0.510 120.700 120.400 -0.350 0.000 2.328 76 D HA 0.278 4.917 4.640 -0.000 0.000 0.221 76 D C 1.016 176.954 176.300 -0.603 0.000 1.072 76 D CA 0.178 53.921 54.000 -0.429 0.000 0.850 76 D CB 0.109 40.810 40.800 -0.166 0.000 0.922 76 D HN 0.451 nan 8.370 nan 0.000 0.516 77 L N 0.773 121.636 121.223 -0.600 0.000 2.265 77 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 77 L C -0.615 175.960 176.870 -0.491 0.000 1.033 77 L CA -0.621 53.982 54.840 -0.394 0.000 0.814 77 L CB 0.729 42.647 42.059 -0.235 0.000 1.203 77 L HN -0.196 nan 8.230 nan 0.000 0.423 78 F N 3.199 123.238 119.950 0.147 0.000 2.310 78 F HA 0.321 4.848 4.527 -0.001 0.000 0.365 78 F C 0.206 176.208 175.800 0.337 0.000 1.080 78 F CA -0.781 57.356 58.000 0.228 0.000 1.187 78 F CB 0.886 40.004 39.000 0.196 0.000 1.465 78 F HN 0.063 nan 8.300 nan 0.000 0.496 79 V N 2.522 122.644 119.914 0.347 0.000 2.614 79 V HA 0.022 4.142 4.120 -0.000 0.000 0.291 79 V C 0.781 177.049 176.094 0.291 0.000 1.049 79 V CA -0.656 61.806 62.300 0.271 0.000 1.038 79 V CB 0.409 32.354 31.823 0.203 0.000 0.980 79 V HN 0.563 nan 8.190 nan 0.000 0.481 80 H N 7.352 126.388 119.070 -0.056 0.000 3.001 80 H HA 0.027 4.583 4.556 -0.000 0.000 0.334 80 H C -1.790 173.488 175.328 -0.083 0.000 1.034 80 H CA -1.042 54.732 56.048 -0.457 0.000 1.420 80 H CB 1.630 30.940 29.762 -0.753 0.000 1.405 80 H HN 0.393 nan 8.280 nan 0.000 0.593 81 P HA -0.095 nan 4.420 nan 0.000 0.223 81 P C 1.175 178.552 177.300 0.128 0.000 1.151 81 P CA 0.439 63.543 63.100 0.006 0.000 0.787 81 P CB 0.399 32.070 31.700 -0.048 0.000 0.788 82 L N -2.507 118.923 121.223 0.346 0.000 2.592 82 L HA 0.142 4.481 4.340 -0.000 0.000 0.227 82 L C 0.638 177.605 176.870 0.162 0.000 1.127 82 L CA -0.289 54.694 54.840 0.237 0.000 0.884 82 L CB -1.307 40.896 42.059 0.240 0.000 1.065 82 L HN 0.156 nan 8.230 nan 0.000 0.457 83 W N 2.092 123.429 121.300 0.062 0.000 2.251 83 W HA 0.053 4.713 4.660 -0.001 0.000 0.327 83 W C -0.143 176.379 176.519 0.006 0.000 1.361 83 W CA 0.052 57.391 57.345 -0.009 0.000 1.234 83 W CB 0.414 29.861 29.460 -0.022 0.000 1.212 83 W HN 0.255 nan 8.180 nan 0.000 0.557 84 N N 3.748 121.687 118.700 -1.267 0.000 2.533 84 N HA 0.036 4.775 4.740 -0.000 0.000 0.289 84 N C 0.506 175.148 175.510 -1.447 0.000 1.103 84 N CA -0.094 52.329 53.050 -1.044 0.000 0.877 84 N CB 1.306 39.492 38.487 -0.501 0.000 1.419 84 N HN 0.378 nan 8.380 nan 0.000 0.517 85 S N 2.657 117.669 115.700 -1.146 0.000 2.507 85 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 85 S C 0.921 175.335 174.600 -0.311 0.000 0.988 85 S CA 0.454 58.323 58.200 -0.552 0.000 0.944 85 S CB -0.111 63.097 63.200 0.012 0.000 0.762 85 S HN 0.588 nan 8.310 nan 0.000 0.526 86 N N 0.418 118.919 118.700 -0.331 0.000 2.398 86 N HA 0.115 4.854 4.740 -0.000 0.000 0.188 86 N C -0.336 175.046 175.510 -0.213 0.000 1.122 86 N CA 0.250 53.175 53.050 -0.209 0.000 0.866 86 N CB 0.387 38.775 38.487 -0.164 0.000 0.970 86 N HN 0.465 nan 8.380 nan 0.000 0.462 87 C N 1.507 120.628 119.300 -0.298 0.000 3.287 87 C HA 0.252 4.712 4.460 -0.000 0.000 0.260 87 C C 1.885 176.737 174.990 -0.229 0.000 1.133 87 C CA -0.755 58.123 59.018 -0.233 0.000 1.402 87 C CB -1.107 26.514 27.740 -0.197 0.000 1.832 87 C HN 0.200 nan 8.230 nan 0.000 0.509 88 V N 2.697 122.504 119.914 -0.179 0.000 2.515 88 V HA 0.062 4.181 4.120 -0.000 0.000 0.250 88 V C 2.185 178.217 176.094 -0.102 0.000 1.058 88 V CA 2.390 64.661 62.300 -0.049 0.000 1.064 88 V CB -0.888 30.821 31.823 -0.190 0.000 0.675 88 V HN 0.841 nan 8.190 nan 0.000 0.461 89 A N -1.110 121.574 122.820 -0.227 0.000 2.206 89 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 89 A C 2.020 179.603 177.584 -0.003 0.000 1.158 89 A CA 1.199 53.152 52.037 -0.141 0.000 0.761 89 A CB -1.149 17.756 19.000 -0.159 0.000 0.801 89 A HN 0.676 nan 8.150 nan 0.000 0.473 90 C N -1.093 118.200 119.300 -0.013 0.000 2.522 90 C HA 0.404 4.864 4.460 -0.000 0.000 0.271 90 C C 1.871 176.914 174.990 0.087 0.000 1.425 90 C CA 0.257 59.283 59.018 0.013 0.000 1.751 90 C CB -1.817 25.895 27.740 -0.047 0.000 1.775 90 C HN 1.008 nan 8.230 nan 0.000 0.557 91 G N 1.087 109.988 108.800 0.169 0.000 2.598 91 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.244 91 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.244 91 G C 0.179 175.233 174.900 0.257 0.000 1.302 91 G CA 0.134 45.372 45.100 0.231 0.000 0.903 91 G HN 0.445 nan 8.290 nan 0.000 0.575 92 N N -0.762 118.035 118.700 0.161 0.000 2.782 92 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 92 N C 0.005 175.426 175.510 -0.149 0.000 1.101 92 N CA 1.600 54.570 53.050 -0.133 0.000 0.764 92 N CB -0.907 37.532 38.487 -0.080 0.000 1.122 92 N HN 0.947 nan 8.380 nan 0.000 0.561 93 D N 1.311 121.623 120.400 -0.147 0.000 2.551 93 D HA 0.436 5.076 4.640 -0.000 0.000 0.223 93 D C -0.003 175.945 176.300 -0.586 0.000 1.144 93 D CA 0.144 53.801 54.000 -0.571 0.000 1.025 93 D CB -0.310 40.203 40.800 -0.479 0.000 1.085 93 D HN 0.450 nan 8.370 nan 0.000 0.506 94 I N 0.865 121.088 120.570 -0.578 0.000 2.841 94 I HA 0.644 4.813 4.170 -0.000 0.000 0.298 94 I C -1.891 174.089 176.117 -0.228 0.000 1.304 94 I CA -0.595 60.442 61.300 -0.440 0.000 1.019 94 I CB 1.756 39.384 38.000 -0.620 0.000 1.282 94 I HN 0.255 nan 8.210 nan 0.000 0.432 95 A N 6.991 129.798 122.820 -0.022 0.000 2.594 95 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 95 A C -2.147 175.603 177.584 0.277 0.000 1.071 95 A CA -0.538 51.622 52.037 0.205 0.000 0.685 95 A CB 1.799 20.817 19.000 0.030 0.000 1.285 95 A HN 0.606 nan 8.150 nan 0.000 0.405 96 L N 0.993 122.459 121.223 0.406 0.000 2.334 96 L HA 0.718 5.058 4.340 -0.000 0.000 0.276 96 L C -0.968 176.190 176.870 0.479 0.000 1.014 96 L CA -1.093 53.974 54.840 0.378 0.000 0.815 96 L CB 2.073 44.273 42.059 0.234 0.000 1.268 96 L HN 0.446 nan 8.230 nan 0.000 0.428 97 V N 2.662 122.821 119.914 0.408 0.000 2.443 97 V HA 0.287 4.407 4.120 -0.000 0.000 0.293 97 V C -0.107 176.085 176.094 0.163 0.000 1.021 97 V CA -0.808 61.637 62.300 0.242 0.000 0.848 97 V CB 1.668 33.537 31.823 0.077 0.000 0.998 97 V HN 0.607 nan 8.190 nan 0.000 0.424 98 K N 5.192 125.582 120.400 -0.017 0.000 2.258 98 K HA 0.524 4.844 4.320 -0.000 0.000 0.284 98 K C -0.454 175.963 176.600 -0.306 0.000 1.051 98 K CA -0.535 55.416 56.287 -0.559 0.000 0.923 98 K CB 0.719 32.694 32.500 -0.876 0.000 1.046 98 K HN 0.594 nan 8.250 nan 0.000 0.474 99 L N 3.289 124.330 121.223 -0.303 0.000 2.456 99 L HA -0.012 4.328 4.340 -0.000 0.000 0.272 99 L C 1.751 178.511 176.870 -0.184 0.000 1.189 99 L CA -0.186 54.544 54.840 -0.182 0.000 0.846 99 L CB 1.065 43.029 42.059 -0.157 0.000 1.111 99 L HN 0.816 nan 8.230 nan 0.000 0.475 100 S N 1.760 117.389 115.700 -0.119 0.000 2.481 100 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 100 S C 0.608 175.150 174.600 -0.098 0.000 0.996 100 S CA 0.122 58.263 58.200 -0.099 0.000 0.942 100 S CB -0.128 63.034 63.200 -0.063 0.000 0.768 100 S HN 0.786 nan 8.310 nan 0.000 0.520 101 R N -0.201 120.237 120.500 -0.103 0.000 2.739 101 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 101 R C -1.483 174.749 176.300 -0.115 0.000 1.010 101 R CA -0.745 55.296 56.100 -0.098 0.000 0.897 101 R CB 0.738 30.994 30.300 -0.073 0.000 1.236 101 R HN -0.005 nan 8.270 nan 0.000 0.466 102 S N 0.813 116.447 115.700 -0.110 0.000 2.549 102 S HA 0.310 4.780 4.470 -0.000 0.000 0.283 102 S C 0.415 174.938 174.600 -0.129 0.000 1.320 102 S CA -0.232 57.895 58.200 -0.121 0.000 1.058 102 S CB 1.038 64.178 63.200 -0.099 0.000 0.882 102 S HN 0.683 nan 8.310 nan 0.000 0.498 103 A N 2.471 125.189 122.820 -0.171 0.000 2.466 103 A HA 0.195 4.515 4.320 -0.000 0.000 0.238 103 A C 0.390 177.839 177.584 -0.224 0.000 1.074 103 A CA -0.254 51.647 52.037 -0.228 0.000 0.774 103 A CB 0.038 18.821 19.000 -0.361 0.000 1.015 103 A HN 0.803 nan 8.150 nan 0.000 0.498 104 Q N 1.461 121.144 119.800 -0.195 0.000 2.349 104 Q HA 0.483 4.823 4.340 -0.000 0.000 0.254 104 Q C -0.309 175.598 176.000 -0.155 0.000 0.980 104 Q CA -0.213 55.517 55.803 -0.122 0.000 0.924 104 Q CB 0.389 29.105 28.738 -0.037 0.000 1.209 104 Q HN 0.754 nan 8.270 nan 0.000 0.445 105 L N 3.327 124.472 121.223 -0.130 0.000 2.638 105 L HA 0.346 4.686 4.340 -0.000 0.000 0.232 105 L C 1.211 178.239 176.870 0.263 0.000 1.099 105 L CA 0.252 55.061 54.840 -0.052 0.000 0.883 105 L CB -0.194 41.736 42.059 -0.215 0.000 1.136 105 L HN 1.007 nan 8.230 nan 0.000 0.492 106 G N 2.505 111.379 108.800 0.123 0.000 2.566 106 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.280 106 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.280 106 G C 0.033 174.966 174.900 0.056 0.000 1.225 106 G CA 0.461 45.608 45.100 0.079 0.000 0.966 106 G HN 0.546 nan 8.290 nan 0.000 0.560 107 D N -1.617 118.785 120.400 0.003 0.000 2.740 107 D HA 0.215 4.855 4.640 -0.000 0.000 0.305 107 D C 1.264 177.511 176.300 -0.088 0.000 1.583 107 D CA 0.016 54.009 54.000 -0.012 0.000 0.790 107 D CB 0.056 40.842 40.800 -0.023 0.000 1.187 107 D HN 0.308 nan 8.370 nan 0.000 0.447 108 K N 0.133 120.422 120.400 -0.186 0.000 2.155 108 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 108 K C 0.851 177.310 176.600 -0.234 0.000 1.052 108 K CA 0.581 56.597 56.287 -0.451 0.000 0.948 108 K CB 0.395 32.261 32.500 -1.056 0.000 0.728 108 K HN 0.321 nan 8.250 nan 0.000 0.448 109 V N 0.536 120.449 119.914 -0.001 0.000 2.495 109 V HA 0.512 4.631 4.120 -0.000 0.000 0.298 109 V C -0.932 175.262 176.094 0.166 0.000 1.031 109 V CA -0.517 61.860 62.300 0.128 0.000 0.871 109 V CB 1.184 33.133 31.823 0.211 0.000 0.988 109 V HN 0.275 nan 8.190 nan 0.000 0.432 110 Q N 6.215 126.097 119.800 0.137 0.000 2.323 110 Q HA 0.547 4.887 4.340 -0.000 0.000 0.257 110 Q C -0.243 175.857 176.000 0.166 0.000 1.022 110 Q CA -0.298 55.587 55.803 0.135 0.000 0.919 110 Q CB 0.564 29.378 28.738 0.126 0.000 1.220 110 Q HN 0.942 nan 8.270 nan 0.000 0.427 111 L N 1.900 123.220 121.223 0.162 0.000 2.485 111 L HA 0.343 4.683 4.340 -0.000 0.000 0.275 111 L C 1.192 178.155 176.870 0.154 0.000 1.207 111 L CA -0.383 54.557 54.840 0.167 0.000 0.855 111 L CB 0.724 42.860 42.059 0.128 0.000 1.114 111 L HN 0.902 nan 8.230 nan 0.000 0.485 112 A N 3.803 126.722 122.820 0.165 0.000 2.546 112 A HA 0.045 4.365 4.320 -0.000 0.000 0.243 112 A C 0.069 177.723 177.584 0.116 0.000 1.063 112 A CA -0.061 52.078 52.037 0.171 0.000 0.757 112 A CB -0.432 18.670 19.000 0.169 0.000 0.991 112 A HN 0.861 nan 8.150 nan 0.000 0.503 113 N N 0.818 119.580 118.700 0.103 0.000 2.529 113 N HA 0.367 5.106 4.740 -0.000 0.000 0.278 113 N C -0.565 174.946 175.510 0.002 0.000 1.146 113 N CA -0.647 52.431 53.050 0.046 0.000 0.980 113 N CB 0.594 39.103 38.487 0.036 0.000 1.124 113 N HN 0.535 nan 8.380 nan 0.000 0.458 114 L N 3.846 125.058 121.223 -0.019 0.000 2.410 114 L HA 0.233 4.572 4.340 -0.000 0.000 0.273 114 L C -1.705 175.114 176.870 -0.085 0.000 1.152 114 L CA -1.729 53.081 54.840 -0.051 0.000 0.855 114 L CB -0.243 41.791 42.059 -0.041 0.000 1.129 114 L HN 0.521 nan 8.230 nan 0.000 0.463 115 P HA 0.214 nan 4.420 nan 0.000 0.272 115 P C -2.711 174.543 177.300 -0.076 0.000 1.240 115 P CA -1.503 61.484 63.100 -0.188 0.000 0.791 115 P CB -0.313 31.093 31.700 -0.490 0.000 0.978 116 P HA 0.081 nan 4.420 nan 0.000 0.268 116 P C -0.198 177.098 177.300 -0.006 0.000 1.204 116 P CA 0.180 63.272 63.100 -0.012 0.000 0.768 116 P CB -0.044 31.657 31.700 0.001 0.000 0.842 117 A N 3.435 126.251 122.820 -0.008 0.000 2.584 117 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 117 A C 1.634 179.215 177.584 -0.005 0.000 1.043 117 A CA 0.793 52.827 52.037 -0.005 0.000 0.756 117 A CB -1.406 17.589 19.000 -0.008 0.000 0.963 117 A HN 0.930 nan 8.150 nan 0.000 0.511 118 G N 1.879 110.675 108.800 -0.008 0.000 2.168 118 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.263 118 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.263 118 G C 0.073 174.979 174.900 0.011 0.000 0.977 118 G CA 0.644 45.737 45.100 -0.011 0.000 0.659 118 G HN 1.164 nan 8.290 nan 0.000 0.533 119 D N 0.877 121.298 120.400 0.035 0.000 2.417 119 D HA 0.387 5.027 4.640 -0.000 0.000 0.250 119 D C 0.625 176.978 176.300 0.087 0.000 1.166 119 D CA -0.036 54.004 54.000 0.066 0.000 0.881 119 D CB 0.180 41.048 40.800 0.114 0.000 1.164 119 D HN 0.137 nan 8.370 nan 0.000 0.467 120 I N 4.836 125.435 120.570 0.047 0.000 2.406 120 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 120 I C 0.172 176.283 176.117 -0.011 0.000 0.999 120 I CA -0.766 60.553 61.300 0.032 0.000 1.124 120 I CB 1.237 39.248 38.000 0.018 0.000 1.289 120 I HN 0.365 nan 8.210 nan 0.000 0.441 121 L N 7.510 128.702 121.223 -0.051 0.000 2.417 121 L HA 0.296 4.636 4.340 -0.000 0.000 0.268 121 L C -1.701 175.123 176.870 -0.077 0.000 1.158 121 L CA -1.421 53.344 54.840 -0.125 0.000 0.819 121 L CB 0.162 42.092 42.059 -0.216 0.000 1.112 121 L HN 0.401 nan 8.230 nan 0.000 0.458 122 P HA 0.034 nan 4.420 nan 0.000 0.272 122 P C -0.834 176.421 177.300 -0.075 0.000 1.223 122 P CA -0.515 62.547 63.100 -0.063 0.000 0.784 122 P CB 0.462 32.123 31.700 -0.065 0.000 0.923 123 N N 1.681 120.340 118.700 -0.068 0.000 2.357 123 N HA -0.115 4.625 4.740 -0.000 0.000 0.257 123 N C 0.418 175.849 175.510 -0.131 0.000 1.250 123 N CA 0.939 53.918 53.050 -0.117 0.000 0.862 123 N CB -0.319 38.069 38.487 -0.164 0.000 1.066 123 N HN 0.484 nan 8.380 nan 0.000 0.468 124 E N -1.181 118.934 120.200 -0.143 0.000 3.763 124 E HA -0.241 4.109 4.350 -0.000 0.000 0.319 124 E C -0.637 175.900 176.600 -0.105 0.000 0.804 124 E CA 0.598 56.924 56.400 -0.122 0.000 1.196 124 E CB -1.683 27.946 29.700 -0.118 0.000 1.607 124 E HN 0.702 nan 8.360 nan 0.000 0.431 125 A N 1.779 124.531 122.820 -0.113 0.000 2.548 125 A HA 0.243 4.562 4.320 -0.000 0.000 0.247 125 A C -1.918 175.589 177.584 -0.130 0.000 1.067 125 A CA -0.566 51.399 52.037 -0.120 0.000 0.757 125 A CB -0.037 18.872 19.000 -0.152 0.000 0.996 125 A HN -0.010 nan 8.150 nan 0.000 0.504 126 P HA 0.265 nan 4.420 nan 0.000 0.275 126 P C -0.658 176.550 177.300 -0.153 0.000 1.276 126 P CA 0.047 63.068 63.100 -0.132 0.000 0.782 126 P CB 0.281 31.976 31.700 -0.009 0.000 0.851 127 c N 4.191 122.607 118.600 -0.306 0.000 2.973 127 c HA 0.670 5.240 4.570 -0.000 0.000 0.329 127 c C -0.528 173.207 174.090 -0.593 0.000 1.327 127 c CA -0.309 55.881 56.329 -0.231 0.000 1.632 127 c CB 1.281 43.680 42.510 -0.185 0.000 2.098 127 c HN 0.485 nan 8.230 nan 0.000 0.469 128 Y N 0.723 121.049 120.300 0.042 0.000 2.512 128 Y HA 0.736 5.285 4.550 -0.001 0.000 0.348 128 Y C 0.126 176.018 175.900 -0.014 0.000 0.990 128 Y CA -0.915 57.196 58.100 0.019 0.000 1.033 128 Y CB 1.092 39.569 38.460 0.027 0.000 1.259 128 Y HN 0.589 nan 8.280 nan 0.000 0.461 129 I N -0.034 120.591 120.570 0.093 0.000 2.646 129 I HA 0.943 5.113 4.170 -0.000 0.000 0.299 129 I C -0.680 175.449 176.117 0.020 0.000 1.036 129 I CA -0.792 60.547 61.300 0.064 0.000 1.074 129 I CB 2.334 40.394 38.000 0.101 0.000 1.258 129 I HN 0.524 nan 8.210 nan 0.000 0.430 130 S N 2.728 118.394 115.700 -0.057 0.000 2.570 130 S HA 1.042 5.512 4.470 -0.000 0.000 0.286 130 S C -0.299 174.116 174.600 -0.309 0.000 1.099 130 S CA -0.247 57.839 58.200 -0.190 0.000 0.913 130 S CB 1.858 64.915 63.200 -0.238 0.000 1.085 130 S HN 1.518 nan 8.310 nan 0.000 0.480 131 G N 0.172 108.671 108.800 -0.503 0.000 2.336 131 G HA2 0.324 4.284 3.960 -0.000 0.000 0.286 131 G HA3 0.324 4.284 3.960 -0.000 0.000 0.286 131 G C -1.547 172.859 174.900 -0.823 0.000 1.269 131 G CA -0.692 43.940 45.100 -0.779 0.000 0.873 131 G HN 0.623 nan 8.290 nan 0.000 0.494 132 W N 1.218 122.499 121.300 -0.032 0.000 2.926 132 W HA 0.433 5.093 4.660 -0.001 0.000 0.419 132 W C 1.419 177.946 176.519 0.013 0.000 0.993 132 W CA 0.028 57.353 57.345 -0.034 0.000 2.025 132 W CB 0.119 29.553 29.460 -0.043 0.000 1.152 132 W HN 1.755 nan 8.180 nan 0.000 0.659 133 G N 2.219 111.081 108.800 0.102 0.000 2.283 133 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.280 133 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.280 133 G C 0.934 175.921 174.900 0.145 0.000 1.029 133 G CA 0.529 45.693 45.100 0.106 0.000 0.840 133 G HN 0.452 nan 8.290 nan 0.000 0.505 134 R N -2.365 118.249 120.500 0.191 0.000 3.826 134 R HA -0.241 4.099 4.340 -0.000 0.000 0.295 134 R C 1.585 177.986 176.300 0.167 0.000 1.200 134 R CA 1.424 57.648 56.100 0.207 0.000 0.818 134 R CB -1.860 28.554 30.300 0.190 0.000 1.216 134 R HN 0.553 nan 8.270 nan 0.000 0.513 135 L N -0.913 120.414 121.223 0.173 0.000 2.529 135 L HA 0.074 4.413 4.340 -0.000 0.000 0.223 135 L C 0.975 177.927 176.870 0.137 0.000 1.113 135 L CA 0.099 55.022 54.840 0.140 0.000 0.861 135 L CB -0.062 42.077 42.059 0.133 0.000 1.012 135 L HN 0.150 nan 8.230 nan 0.000 0.461 136 Y N 1.362 121.653 120.300 -0.015 0.000 2.336 136 Y HA 0.110 4.659 4.550 -0.001 0.000 0.335 136 Y C 1.271 177.089 175.900 -0.135 0.000 1.046 136 Y CA -0.410 57.598 58.100 -0.153 0.000 1.198 136 Y CB 1.028 39.261 38.460 -0.378 0.000 1.182 136 Y HN 0.039 nan 8.280 nan 0.000 0.502 137 T N 1.362 115.565 114.554 -0.584 0.000 2.975 137 T HA 0.622 4.972 4.350 -0.000 0.000 0.257 137 T C 0.546 174.944 174.700 -0.503 0.000 1.003 137 T CA 0.183 62.060 62.100 -0.372 0.000 0.932 137 T CB -0.039 68.758 68.868 -0.118 0.000 1.087 137 T HN 1.197 nan 8.240 nan 0.000 0.512 138 G N -0.949 107.271 108.800 -0.966 0.000 2.353 138 G HA2 0.518 4.478 3.960 -0.000 0.000 0.308 138 G HA3 0.518 4.478 3.960 -0.000 0.000 0.308 138 G C -0.063 174.713 174.900 -0.207 0.000 1.418 138 G CA -0.125 44.661 45.100 -0.522 0.000 0.966 138 G HN 1.460 nan 8.290 nan 0.000 0.638 139 G N -0.402 108.391 108.800 -0.013 0.000 2.660 139 G HA2 0.236 4.196 3.960 -0.000 0.000 0.215 139 G HA3 0.236 4.196 3.960 -0.000 0.000 0.215 139 G C -2.657 172.337 174.900 0.157 0.000 1.345 139 G CA 0.071 45.208 45.100 0.063 0.000 0.877 139 G HN 1.218 nan 8.290 nan 0.000 0.549 140 P HA 0.294 nan 4.420 nan 0.000 0.262 140 P C 0.753 178.017 177.300 -0.061 0.000 1.182 140 P CA -0.240 62.868 63.100 0.014 0.000 0.761 140 P CB 0.358 32.054 31.700 -0.006 0.000 0.795 141 L N 5.874 126.965 121.223 -0.220 0.000 2.514 141 L HA 0.071 4.411 4.340 -0.000 0.000 0.280 141 L C -1.711 174.907 176.870 -0.420 0.000 1.223 141 L CA -1.395 53.089 54.840 -0.594 0.000 0.864 141 L CB 0.061 41.877 42.059 -0.405 0.000 1.118 141 L HN 0.262 nan 8.230 nan 0.000 0.494 142 P HA -0.036 nan 4.420 nan 0.000 0.266 142 P C -0.086 177.230 177.300 0.027 0.000 1.195 142 P CA 0.004 62.986 63.100 -0.197 0.000 0.768 142 P CB 0.480 32.067 31.700 -0.188 0.000 0.838 143 D N 1.214 121.635 120.400 0.035 0.000 2.347 143 D HA -0.042 4.598 4.640 -0.000 0.000 0.215 143 D C 0.525 176.918 176.300 0.155 0.000 0.976 143 D CA 1.227 55.249 54.000 0.036 0.000 0.884 143 D CB 0.472 41.267 40.800 -0.010 0.000 0.915 143 D HN 0.328 nan 8.370 nan 0.000 0.526 144 K N 0.282 120.821 120.400 0.231 0.000 2.328 144 K HA 0.436 4.756 4.320 -0.000 0.000 0.246 144 K C -1.429 175.335 176.600 0.273 0.000 0.955 144 K CA -0.788 55.644 56.287 0.241 0.000 0.817 144 K CB 2.141 34.708 32.500 0.112 0.000 1.208 144 K HN -0.163 nan 8.250 nan 0.000 0.432 145 L N 2.301 123.554 121.223 0.050 0.000 2.346 145 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 145 L C -1.190 175.565 176.870 -0.192 0.000 1.007 145 L CA -0.215 54.456 54.840 -0.281 0.000 0.818 145 L CB 1.904 43.534 42.059 -0.714 0.000 1.284 145 L HN 0.568 nan 8.230 nan 0.000 0.424 146 Q N 3.642 123.306 119.800 -0.226 0.000 2.241 146 Q HA 0.432 4.772 4.340 -0.000 0.000 0.254 146 Q C -1.160 174.736 176.000 -0.172 0.000 0.917 146 Q CA -0.424 55.295 55.803 -0.140 0.000 0.919 146 Q CB 2.044 30.735 28.738 -0.077 0.000 1.237 146 Q HN 0.649 nan 8.270 nan 0.000 0.434 147 Q N 0.466 120.207 119.800 -0.098 0.000 2.379 147 Q HA 0.740 5.080 4.340 -0.000 0.000 0.278 147 Q C -2.164 173.849 176.000 0.023 0.000 1.068 147 Q CA -0.469 55.299 55.803 -0.058 0.000 0.816 147 Q CB 2.315 31.000 28.738 -0.089 0.000 1.387 147 Q HN 0.769 nan 8.270 nan 0.000 0.413 148 A N 2.256 125.130 122.820 0.090 0.000 2.604 148 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 148 A C -2.126 175.511 177.584 0.088 0.000 1.067 148 A CA -0.704 51.391 52.037 0.097 0.000 0.683 148 A CB 1.370 20.395 19.000 0.042 0.000 1.281 148 A HN 0.749 nan 8.150 nan 0.000 0.407 149 L N 1.629 122.851 121.223 -0.002 0.000 2.313 149 L HA 0.605 4.945 4.340 -0.000 0.000 0.282 149 L C -0.994 175.745 176.870 -0.218 0.000 1.092 149 L CA 0.058 54.699 54.840 -0.332 0.000 0.831 149 L CB 0.278 42.229 42.059 -0.180 0.000 1.159 149 L HN 0.573 nan 8.230 nan 0.000 0.442 150 L N 8.122 129.177 121.223 -0.281 0.000 2.401 150 L HA 0.467 4.807 4.340 -0.000 0.000 0.263 150 L C -2.292 174.480 176.870 -0.163 0.000 1.004 150 L CA -1.700 53.061 54.840 -0.133 0.000 0.881 150 L CB 1.716 43.743 42.059 -0.052 0.000 1.219 150 L HN 0.528 nan 8.230 nan 0.000 0.441 151 P HA 0.055 nan 4.420 nan 0.000 0.271 151 P C -0.103 177.146 177.300 -0.085 0.000 1.216 151 P CA -0.006 63.022 63.100 -0.120 0.000 0.776 151 P CB 0.715 32.363 31.700 -0.088 0.000 0.881 152 T N 0.657 115.148 114.554 -0.104 0.000 2.910 152 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 152 T C -0.330 174.324 174.700 -0.077 0.000 1.015 152 T CA -0.428 61.627 62.100 -0.074 0.000 1.094 152 T CB 0.046 68.859 68.868 -0.091 0.000 0.968 152 T HN 0.049 nan 8.240 nan 0.000 0.521 153 V N 5.782 125.671 119.914 -0.041 0.000 2.334 153 V HA 0.298 4.418 4.120 -0.000 0.000 0.281 153 V C 0.189 176.263 176.094 -0.034 0.000 1.016 153 V CA -1.031 61.211 62.300 -0.097 0.000 0.832 153 V CB 0.818 32.593 31.823 -0.081 0.000 0.999 153 V HN 1.097 nan 8.190 nan 0.000 0.439 154 D N 3.054 123.438 120.400 -0.028 0.000 2.361 154 D HA -0.079 4.560 4.640 -0.000 0.000 0.239 154 D C 1.119 177.470 176.300 0.085 0.000 1.200 154 D CA -0.298 53.736 54.000 0.056 0.000 0.915 154 D CB 0.722 41.565 40.800 0.073 0.000 1.170 154 D HN 0.443 nan 8.370 nan 0.000 0.444 155 Y N 0.464 120.786 120.300 0.036 0.000 2.151 155 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 155 Y C 1.891 177.803 175.900 0.021 0.000 1.166 155 Y CA 2.401 60.524 58.100 0.039 0.000 1.163 155 Y CB -0.088 38.392 38.460 0.032 0.000 0.974 155 Y HN 0.424 nan 8.280 nan 0.000 0.511 156 E N -0.853 119.372 120.200 0.042 0.000 2.118 156 E HA -0.211 4.138 4.350 -0.000 0.000 0.195 156 E C 2.097 178.505 176.600 -0.319 0.000 0.992 156 E CA 1.879 58.223 56.400 -0.093 0.000 0.804 156 E CB -0.354 29.317 29.700 -0.048 0.000 0.741 156 E HN 0.638 nan 8.360 nan 0.000 0.458 157 H N -1.489 117.437 119.070 -0.240 0.000 2.431 157 H HA 0.061 4.617 4.556 -0.001 0.000 0.295 157 H C 2.065 177.087 175.328 -0.510 0.000 1.038 157 H CA 1.012 56.813 56.048 -0.412 0.000 1.360 157 H CB -0.348 29.130 29.762 -0.473 0.000 1.433 157 H HN 0.271 nan 8.280 nan 0.000 0.536 158 c N 1.854 120.325 118.600 -0.216 0.000 2.432 158 c HA -0.067 4.503 4.570 -0.000 0.000 0.280 158 c C 2.692 176.795 174.090 0.021 0.000 1.353 158 c CA 1.493 57.798 56.329 -0.040 0.000 1.766 158 c CB -1.084 41.458 42.510 0.053 0.000 1.924 158 c HN 0.588 nan 8.230 nan 0.000 0.509 159 S N -0.341 115.221 115.700 -0.229 0.000 2.634 159 S HA 0.159 4.629 4.470 -0.000 0.000 0.221 159 S C 0.313 174.893 174.600 -0.033 0.000 0.952 159 S CA -0.222 57.867 58.200 -0.185 0.000 0.930 159 S CB -0.544 62.306 63.200 -0.582 0.000 0.780 159 S HN 0.790 nan 8.310 nan 0.000 0.498 160 Q N 1.319 121.099 119.800 -0.033 0.000 2.395 160 Q HA 0.033 4.373 4.340 -0.000 0.000 0.271 160 Q C 1.206 177.288 176.000 0.135 0.000 1.026 160 Q CA -0.021 55.809 55.803 0.044 0.000 0.900 160 Q CB 0.334 29.051 28.738 -0.035 0.000 1.266 160 Q HN 0.769 nan 8.270 nan 0.000 0.430 161 W N 3.938 125.304 121.300 0.110 0.000 2.325 161 W HA -0.214 4.445 4.660 -0.000 0.000 0.299 161 W C 0.450 177.029 176.519 0.100 0.000 1.215 161 W CA 1.788 59.191 57.345 0.098 0.000 1.244 161 W CB -0.375 29.124 29.460 0.065 0.000 1.140 161 W HN 0.724 nan 8.180 nan 0.000 0.523 162 D N -2.027 117.706 120.400 -1.113 0.000 2.340 162 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 162 D C 0.958 176.910 176.300 -0.580 0.000 1.039 162 D CA 0.180 53.490 54.000 -1.150 0.000 0.866 162 D CB -0.989 38.838 40.800 -1.622 0.000 0.913 162 D HN 0.182 nan 8.370 nan 0.000 0.523 163 W N -0.138 120.922 121.300 -0.401 0.000 3.557 163 W HA 0.376 5.036 4.660 0.000 0.000 0.642 163 W C 1.295 177.653 176.519 -0.268 0.000 2.734 163 W CA -0.372 56.796 57.345 -0.294 0.000 1.043 163 W CB -0.947 28.427 29.460 -0.144 0.000 2.830 163 W HN -0.170 nan 8.180 nan 0.000 0.565 164 W N 1.102 122.543 121.300 0.235 0.000 3.278 164 W HA 0.332 4.992 4.660 -0.000 0.000 0.308 164 W C 1.548 178.139 176.519 0.120 0.000 1.253 164 W CA 0.869 58.306 57.345 0.152 0.000 1.759 164 W CB -0.260 29.302 29.460 0.170 0.000 1.093 164 W HN 0.425 nan 8.180 nan 0.000 0.648 165 G N 2.597 111.577 108.800 0.299 0.000 2.651 165 G HA2 -0.423 3.536 3.960 -0.000 0.000 0.315 165 G HA3 -0.423 3.536 3.960 -0.000 0.000 0.315 165 G C 0.735 175.759 174.900 0.207 0.000 1.258 165 G CA 1.153 46.394 45.100 0.235 0.000 1.002 165 G HN 0.508 nan 8.290 nan 0.000 0.551 166 I N -1.103 119.588 120.570 0.202 0.000 3.684 166 I HA 0.259 4.429 4.170 -0.000 0.000 0.304 166 I C 2.083 178.310 176.117 0.183 0.000 1.278 166 I CA 1.283 62.689 61.300 0.176 0.000 1.272 166 I CB -0.224 37.861 38.000 0.142 0.000 1.029 166 I HN 0.307 nan 8.210 nan 0.000 0.458 167 T N 1.613 116.306 114.554 0.232 0.000 2.904 167 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 167 T C 1.031 175.834 174.700 0.172 0.000 1.059 167 T CA 0.925 63.146 62.100 0.202 0.000 1.137 167 T CB -0.206 68.857 68.868 0.326 0.000 0.879 167 T HN 0.406 nan 8.240 nan 0.000 0.467 168 V N 0.271 120.304 119.914 0.199 0.000 2.567 168 V HA 0.566 4.686 4.120 -0.000 0.000 0.289 168 V C -0.371 175.899 176.094 0.295 0.000 1.049 168 V CA -1.395 61.015 62.300 0.184 0.000 0.969 168 V CB 1.284 33.169 31.823 0.103 0.000 0.995 168 V HN 0.101 nan 8.190 nan 0.000 0.471 169 K N 2.194 122.755 120.400 0.268 0.000 2.211 169 K HA 0.503 4.823 4.320 -0.000 0.000 0.237 169 K C 0.335 177.071 176.600 0.226 0.000 1.002 169 K CA -0.889 55.542 56.287 0.239 0.000 0.885 169 K CB 1.777 34.355 32.500 0.131 0.000 1.136 169 K HN 0.544 nan 8.250 nan 0.000 0.448 170 K N 0.406 120.799 120.400 -0.013 0.000 2.504 170 K HA -0.066 4.254 4.320 -0.000 0.000 0.195 170 K C 1.023 177.629 176.600 0.009 0.000 1.036 170 K CA 1.098 57.330 56.287 -0.093 0.000 0.984 170 K CB -0.038 32.270 32.500 -0.321 0.000 0.788 170 K HN 0.654 nan 8.250 nan 0.000 0.488 171 T N -1.411 113.167 114.554 0.040 0.000 3.324 171 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 171 T C 0.340 175.134 174.700 0.158 0.000 1.059 171 T CA -0.178 61.965 62.100 0.071 0.000 0.951 171 T CB -0.207 68.692 68.868 0.051 0.000 1.030 171 T HN -0.094 nan 8.240 nan 0.000 0.576 172 M N 0.869 120.557 119.600 0.146 0.000 2.591 172 M HA 0.622 5.102 4.480 -0.000 0.000 0.306 172 M C -1.365 175.015 176.300 0.135 0.000 1.190 172 M CA -1.085 54.294 55.300 0.131 0.000 0.889 172 M CB 3.042 35.689 32.600 0.079 0.000 1.728 172 M HN -0.162 nan 8.290 nan 0.000 0.458 173 V N 0.674 120.672 119.914 0.140 0.000 2.555 173 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 173 V C -0.795 175.407 176.094 0.180 0.000 1.038 173 V CA -0.840 61.546 62.300 0.144 0.000 0.887 173 V CB 1.740 33.633 31.823 0.118 0.000 0.991 173 V HN 0.966 nan 8.190 nan 0.000 0.434 174 c N 3.474 122.161 118.600 0.146 0.000 2.358 174 c HA 0.957 5.527 4.570 -0.000 0.000 0.342 174 c C 0.494 174.703 174.090 0.200 0.000 1.234 174 c CA -0.511 55.932 56.329 0.191 0.000 1.969 174 c CB 0.598 43.227 42.510 0.199 0.000 2.346 174 c HN 1.076 nan 8.230 nan 0.000 0.525 175 A N 2.271 125.260 122.820 0.283 0.000 2.459 175 A HA 0.893 5.212 4.320 -0.000 0.000 0.296 175 A C 0.037 177.753 177.584 0.220 0.000 1.039 175 A CA 0.517 52.664 52.037 0.183 0.000 0.698 175 A CB 0.844 19.891 19.000 0.077 0.000 1.261 175 A HN 2.447 nan 8.150 nan 0.000 0.405 176 G N 1.148 110.041 108.800 0.154 0.000 2.513 176 G HA2 0.438 4.398 3.960 -0.000 0.000 0.227 176 G HA3 0.438 4.398 3.960 -0.000 0.000 0.227 176 G C 1.355 176.396 174.900 0.235 0.000 1.176 176 G CA 1.340 46.535 45.100 0.158 0.000 0.967 176 G HN 2.817 nan 8.290 nan 0.000 0.587 177 G N -0.575 108.330 108.800 0.175 0.000 2.159 177 G HA2 0.031 3.990 3.960 -0.000 0.000 0.256 177 G HA3 0.031 3.990 3.960 -0.000 0.000 0.256 177 G C 0.319 175.226 174.900 0.011 0.000 0.977 177 G CA 1.765 46.925 45.100 0.101 0.000 0.652 177 G HN 1.565 nan 8.290 nan 0.000 0.531 178 D N -1.284 119.159 120.400 0.072 0.000 2.574 178 D HA 0.493 5.133 4.640 -0.000 0.000 0.210 178 D C 2.420 178.725 176.300 0.008 0.000 1.277 178 D CA 1.386 55.410 54.000 0.041 0.000 1.121 178 D CB -0.207 40.647 40.800 0.090 0.000 1.192 178 D HN 0.211 nan 8.370 nan 0.000 0.602 179 T N -1.686 112.876 114.554 0.013 0.000 2.777 179 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 179 T C 0.859 175.565 174.700 0.010 0.000 1.040 179 T CA 0.557 62.659 62.100 0.004 0.000 1.141 179 T CB -0.416 68.456 68.868 0.006 0.000 0.868 179 T HN 0.297 nan 8.240 nan 0.000 0.444 180 R N 2.643 123.154 120.500 0.018 0.000 2.389 180 R HA 0.533 4.873 4.340 -0.000 0.000 0.295 180 R C 0.275 176.594 176.300 0.032 0.000 1.075 180 R CA -0.301 55.812 56.100 0.021 0.000 1.005 180 R CB 0.499 30.809 30.300 0.016 0.000 0.987 180 R HN 0.423 nan 8.270 nan 0.000 0.452 181 S N 0.607 116.327 115.700 0.034 0.000 2.722 181 S HA 0.440 4.910 4.470 -0.000 0.000 0.292 181 S C 0.744 175.381 174.600 0.062 0.000 1.135 181 S CA -0.587 57.641 58.200 0.047 0.000 1.003 181 S CB 1.836 65.059 63.200 0.039 0.000 1.067 181 S HN 0.727 nan 8.310 nan 0.000 0.546 182 G N -0.474 108.375 108.800 0.082 0.000 3.609 182 G HA2 0.233 4.193 3.960 -0.000 0.000 0.280 182 G HA3 0.233 4.193 3.960 -0.000 0.000 0.280 182 G C 0.545 175.496 174.900 0.085 0.000 1.155 182 G CA -0.285 44.877 45.100 0.104 0.000 0.876 182 G HN 0.769 nan 8.290 nan 0.000 0.535 183 c N -0.278 118.362 118.600 0.067 0.000 2.522 183 c HA 0.053 4.623 4.570 -0.000 0.000 0.271 183 c C 2.332 176.459 174.090 0.062 0.000 1.425 183 c CA -0.037 56.331 56.329 0.065 0.000 1.751 183 c CB -0.659 41.887 42.510 0.059 0.000 1.775 183 c HN 0.462 nan 8.230 nan 0.000 0.557 184 N N 0.984 119.713 118.700 0.049 0.000 2.494 184 N HA 0.063 4.803 4.740 -0.000 0.000 0.182 184 N C 1.133 176.646 175.510 0.005 0.000 1.076 184 N CA 0.720 53.784 53.050 0.024 0.000 0.908 184 N CB -0.104 38.387 38.487 0.007 0.000 0.967 184 N HN 0.607 nan 8.380 nan 0.000 0.449 185 G N -1.035 107.790 108.800 0.041 0.000 2.510 185 G HA2 0.274 4.234 3.960 -0.000 0.000 0.280 185 G HA3 0.274 4.234 3.960 -0.000 0.000 0.280 185 G C -0.562 174.387 174.900 0.081 0.000 1.386 185 G CA -0.353 44.771 45.100 0.040 0.000 1.047 185 G HN -0.002 nan 8.290 nan 0.000 0.527 186 D N -1.273 119.196 120.400 0.115 0.000 2.523 186 D HA 0.359 4.999 4.640 -0.000 0.000 0.236 186 D C -0.448 175.966 176.300 0.190 0.000 1.094 186 D CA -0.319 53.807 54.000 0.210 0.000 0.942 186 D CB 2.073 43.072 40.800 0.331 0.000 1.447 186 D HN 0.286 nan 8.370 nan 0.000 0.479 187 S N -0.555 115.282 115.700 0.227 0.000 2.544 187 S HA 0.319 4.789 4.470 -0.000 0.000 0.290 187 S C 1.262 175.966 174.600 0.173 0.000 1.276 187 S CA 1.175 59.511 58.200 0.226 0.000 1.075 187 S CB -0.171 63.201 63.200 0.287 0.000 0.849 187 S HN 0.705 nan 8.310 nan 0.000 0.494 188 G N 3.364 112.229 108.800 0.108 0.000 2.179 188 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 188 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 188 G C 0.502 175.442 174.900 0.066 0.000 0.977 188 G CA 0.104 45.194 45.100 -0.016 0.000 0.641 188 G HN 1.252 nan 8.290 nan 0.000 0.533 189 G N 0.547 109.422 108.800 0.124 0.000 2.527 189 G HA2 0.586 4.546 3.960 -0.000 0.000 0.248 189 G HA3 0.586 4.546 3.960 -0.000 0.000 0.248 189 G C -1.877 173.137 174.900 0.189 0.000 1.231 189 G CA -0.363 44.820 45.100 0.139 0.000 0.838 189 G HN 0.297 nan 8.290 nan 0.000 0.570 190 P HA 0.255 nan 4.420 nan 0.000 0.282 190 P C -0.844 176.520 177.300 0.106 0.000 1.249 190 P CA -0.677 62.505 63.100 0.136 0.000 0.806 190 P CB 1.947 33.706 31.700 0.098 0.000 0.984 191 L N 3.437 124.657 121.223 -0.006 0.000 2.262 191 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 191 L C -0.461 176.406 176.870 -0.005 0.000 1.035 191 L CA -0.188 54.522 54.840 -0.217 0.000 0.820 191 L CB -0.248 41.308 42.059 -0.838 0.000 1.204 191 L HN 0.241 nan 8.230 nan 0.000 0.424 192 N N 3.905 122.677 118.700 0.120 0.000 2.430 192 N HA 0.658 5.398 4.740 -0.000 0.000 0.292 192 N C -1.341 174.408 175.510 0.399 0.000 1.051 192 N CA -0.514 52.730 53.050 0.322 0.000 0.917 192 N CB 1.144 39.882 38.487 0.419 0.000 1.164 192 N HN 0.517 nan 8.380 nan 0.000 0.484 193 c N 2.077 120.876 118.600 0.331 0.000 2.698 193 c HA 0.544 5.113 4.570 -0.000 0.000 0.309 193 c C -2.478 171.393 174.090 -0.364 0.000 1.186 193 c CA -1.523 54.858 56.329 0.087 0.000 1.474 193 c CB 2.074 44.525 42.510 -0.098 0.000 2.020 193 c HN 0.575 nan 8.230 nan 0.000 0.474 194 P HA 0.293 nan 4.420 nan 0.000 0.276 194 P C -0.205 176.768 177.300 -0.544 0.000 1.253 194 P CA 0.688 63.105 63.100 -1.139 0.000 0.766 194 P CB 0.671 31.866 31.700 -0.841 0.000 0.845 195 A N 4.195 126.734 122.820 -0.467 0.000 2.327 195 A HA 0.436 4.755 4.320 -0.000 0.000 0.255 195 A C 1.798 179.268 177.584 -0.190 0.000 1.099 195 A CA 0.312 52.215 52.037 -0.223 0.000 0.801 195 A CB -0.383 18.531 19.000 -0.144 0.000 1.062 195 A HN 0.546 nan 8.150 nan 0.000 0.496 196 A N 0.255 123.007 122.820 -0.113 0.000 1.873 196 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 196 A C 1.547 179.086 177.584 -0.076 0.000 1.193 196 A CA 2.456 54.443 52.037 -0.083 0.000 0.629 196 A CB -1.254 17.714 19.000 -0.054 0.000 0.826 196 A HN 1.023 nan 8.150 nan 0.000 0.447 197 D N -3.041 117.320 120.400 -0.065 0.000 2.310 197 D HA 0.267 4.907 4.640 -0.000 0.000 0.212 197 D C 1.185 177.455 176.300 -0.051 0.000 0.965 197 D CA 1.444 55.417 54.000 -0.044 0.000 0.879 197 D CB -0.159 40.625 40.800 -0.026 0.000 0.921 197 D HN 0.865 nan 8.370 nan 0.000 0.510 198 G N -0.437 108.295 108.800 -0.114 0.000 2.211 198 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.201 198 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.201 198 G C 0.523 175.316 174.900 -0.179 0.000 0.997 198 G CA 0.134 45.146 45.100 -0.148 0.000 0.652 198 G HN 0.744 nan 8.290 nan 0.000 0.500 199 S N -0.559 115.075 115.700 -0.110 0.000 2.617 199 S HA 0.518 4.987 4.470 -0.000 0.000 0.255 199 S C 0.074 174.565 174.600 -0.183 0.000 1.318 199 S CA -0.120 58.082 58.200 0.004 0.000 0.978 199 S CB 1.034 64.255 63.200 0.036 0.000 0.961 199 S HN 0.459 nan 8.310 nan 0.000 0.582 200 W N 0.679 122.011 121.300 0.053 0.000 2.587 200 W HA 0.407 5.067 4.660 -0.000 0.000 0.324 200 W C -0.387 176.170 176.519 0.064 0.000 1.040 200 W CA -0.441 56.944 57.345 0.068 0.000 1.222 200 W CB 1.877 31.373 29.460 0.060 0.000 1.381 200 W HN 0.723 nan 8.180 nan 0.000 0.483 201 Q N 1.452 121.313 119.800 0.102 0.000 2.312 201 Q HA 0.322 4.662 4.340 -0.000 0.000 0.263 201 Q C -0.342 175.702 176.000 0.073 0.000 0.995 201 Q CA -0.698 55.130 55.803 0.042 0.000 0.853 201 Q CB 2.764 31.449 28.738 -0.088 0.000 1.300 201 Q HN 0.187 nan 8.270 nan 0.000 0.448 202 V N 3.035 122.956 119.914 0.011 0.000 2.397 202 V HA -0.002 4.118 4.120 -0.000 0.000 0.262 202 V C 0.762 176.787 176.094 -0.116 0.000 1.047 202 V CA 0.060 62.374 62.300 0.024 0.000 1.003 202 V CB -0.141 31.704 31.823 0.038 0.000 1.037 202 V HN 0.862 nan 8.190 nan 0.000 0.480 203 H N 3.364 122.442 119.070 0.012 0.000 2.547 203 H HA 0.276 4.832 4.556 -0.001 0.000 0.272 203 H C 1.099 176.427 175.328 0.000 0.000 0.971 203 H CA 1.034 57.077 56.048 -0.008 0.000 1.245 203 H CB 1.359 31.091 29.762 -0.050 0.000 1.440 203 H HN 0.746 nan 8.280 nan 0.000 0.540 204 G N 0.519 109.354 108.800 0.059 0.000 2.706 204 G HA2 0.436 4.395 3.960 -0.000 0.000 0.297 204 G HA3 0.436 4.395 3.960 -0.000 0.000 0.297 204 G C -1.107 173.920 174.900 0.212 0.000 1.403 204 G CA -0.469 44.707 45.100 0.128 0.000 0.954 204 G HN 0.098 nan 8.290 nan 0.000 0.500 205 V N -0.918 119.137 119.914 0.236 0.000 2.459 205 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 205 V C 0.307 176.525 176.094 0.207 0.000 1.029 205 V CA -0.823 61.603 62.300 0.209 0.000 0.874 205 V CB 1.118 32.968 31.823 0.044 0.000 0.985 205 V HN 0.730 nan 8.190 nan 0.000 0.438 206 T N 4.083 118.742 114.554 0.175 0.000 2.831 206 T HA 0.108 4.458 4.350 -0.000 0.000 0.291 206 T C 1.020 175.661 174.700 -0.098 0.000 0.981 206 T CA 1.100 63.062 62.100 -0.229 0.000 1.174 206 T CB 1.022 69.796 68.868 -0.156 0.000 0.929 206 T HN 1.039 nan 8.240 nan 0.000 0.532 207 S N 2.548 118.116 115.700 -0.220 0.000 2.694 207 S HA 0.445 4.915 4.470 -0.000 0.000 0.225 207 S C -0.002 174.615 174.600 0.029 0.000 1.012 207 S CA -0.286 57.918 58.200 0.008 0.000 0.896 207 S CB 0.135 63.348 63.200 0.023 0.000 0.838 207 S HN 0.681 nan 8.310 nan 0.000 0.604 208 F N 1.000 120.819 119.950 -0.218 0.000 2.686 208 F HA 0.798 5.325 4.527 -0.001 0.000 0.311 208 F C -0.921 174.799 175.800 -0.134 0.000 1.128 208 F CA -1.265 56.624 58.000 -0.184 0.000 0.946 208 F CB 1.394 40.288 39.000 -0.177 0.000 1.336 208 F HN 0.091 nan 8.300 nan 0.000 0.457 209 V N -1.386 118.689 119.914 0.268 0.000 3.158 209 V HA 0.758 4.878 4.120 -0.000 0.000 0.311 209 V C 0.116 176.527 176.094 0.530 0.000 1.181 209 V CA -0.672 61.818 62.300 0.317 0.000 1.054 209 V CB 0.839 32.760 31.823 0.163 0.000 1.085 209 V HN 1.251 nan 8.190 nan 0.000 0.446 210 S N 0.533 116.527 115.700 0.489 0.000 2.560 210 S HA 0.315 4.785 4.470 -0.000 0.000 0.276 210 S C 1.561 176.209 174.600 0.081 0.000 1.350 210 S CA 0.378 58.730 58.200 0.253 0.000 1.024 210 S CB 0.781 63.994 63.200 0.021 0.000 0.864 210 S HN 1.948 nan 8.310 nan 0.000 0.536 211 A N 3.202 125.946 122.820 -0.127 0.000 2.024 211 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 211 A C 1.445 178.881 177.584 -0.246 0.000 1.164 211 A CA 1.356 53.245 52.037 -0.246 0.000 0.643 211 A CB -0.776 17.970 19.000 -0.423 0.000 0.806 211 A HN 0.819 nan 8.150 nan 0.000 0.451 212 F N -0.491 119.469 119.950 0.016 0.000 2.811 212 F HA 0.394 4.921 4.527 0.000 0.000 0.301 212 F C 1.550 177.358 175.800 0.013 0.000 1.151 212 F CA 0.300 58.299 58.000 -0.001 0.000 1.412 212 F CB -0.655 38.325 39.000 -0.034 0.000 1.113 212 F HN 0.435 nan 8.300 nan 0.000 0.579 213 G N -0.672 108.220 108.800 0.154 0.000 2.541 213 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.686 213 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.686 213 G C -0.237 174.732 174.900 0.115 0.000 1.286 213 G CA -1.465 43.708 45.100 0.121 0.000 0.894 213 G HN 0.530 nan 8.290 nan 0.000 0.575 214 c N -0.288 118.368 118.600 0.095 0.000 2.745 214 c HA 0.636 5.206 4.570 -0.000 0.000 0.387 214 c C 1.469 175.601 174.090 0.070 0.000 1.312 214 c CA 0.669 57.049 56.329 0.084 0.000 2.204 214 c CB 0.125 42.679 42.510 0.074 0.000 2.686 214 c HN 2.262 nan 8.230 nan 0.000 0.705 215 N N 0.024 118.759 118.700 0.058 0.000 2.738 215 N HA -0.191 4.548 4.740 -0.000 0.000 0.249 215 N C -0.299 175.219 175.510 0.012 0.000 1.047 215 N CA 0.809 53.879 53.050 0.032 0.000 0.707 215 N CB -0.773 37.729 38.487 0.026 0.000 0.937 215 N HN 1.220 nan 8.380 nan 0.000 0.545 216 T N 0.058 114.617 114.554 0.008 0.000 2.797 216 T HA 0.489 4.838 4.350 -0.000 0.000 0.279 216 T C 0.566 175.187 174.700 -0.132 0.000 0.991 216 T CA -0.907 61.170 62.100 -0.039 0.000 0.979 216 T CB 0.961 69.854 68.868 0.041 0.000 0.943 216 T HN 0.163 nan 8.240 nan 0.000 0.444 217 I N 4.382 124.845 120.570 -0.179 0.000 2.683 217 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 217 I C 1.455 177.280 176.117 -0.486 0.000 1.175 217 I CA 0.660 61.795 61.300 -0.275 0.000 1.429 217 I CB 0.095 37.953 38.000 -0.237 0.000 1.371 217 I HN 1.024 nan 8.210 nan 0.000 0.569 218 K N 2.698 122.636 120.400 -0.769 0.000 3.407 218 K HA -0.172 4.147 4.320 -0.000 0.000 0.312 218 K C -0.231 175.783 176.600 -0.978 0.000 1.302 218 K CA 0.918 56.316 56.287 -1.481 0.000 0.931 218 K CB -0.559 31.042 32.500 -1.497 0.000 1.257 218 K HN 0.508 nan 8.250 nan 0.000 0.454 219 K N 0.580 120.646 120.400 -0.558 0.000 2.606 219 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 219 K C -2.659 173.983 176.600 0.069 0.000 1.048 219 K CA -1.652 54.332 56.287 -0.505 0.000 1.017 219 K CB 1.377 33.521 32.500 -0.593 0.000 1.413 219 K HN 0.018 nan 8.250 nan 0.000 0.568 220 P HA -0.034 nan 4.420 nan 0.000 0.268 220 P C -0.127 177.414 177.300 0.402 0.000 1.208 220 P CA 0.055 63.389 63.100 0.389 0.000 0.777 220 P CB 0.376 32.349 31.700 0.456 0.000 0.875 221 T N 1.243 115.917 114.554 0.201 0.000 2.928 221 T HA 0.146 4.496 4.350 -0.000 0.000 0.305 221 T C 0.316 174.868 174.700 -0.246 0.000 1.035 221 T CA 0.021 62.085 62.100 -0.060 0.000 1.145 221 T CB -0.034 68.734 68.868 -0.167 0.000 0.963 221 T HN 0.102 nan 8.240 nan 0.000 0.545 222 V N 4.737 124.247 119.914 -0.674 0.000 2.398 222 V HA 0.481 4.600 4.120 -0.000 0.000 0.286 222 V C -0.438 175.179 176.094 -0.794 0.000 1.026 222 V CA -0.728 61.080 62.300 -0.819 0.000 0.868 222 V CB 0.548 31.350 31.823 -1.702 0.000 0.982 222 V HN 0.686 nan 8.190 nan 0.000 0.443 223 F N 1.209 121.008 119.950 -0.251 0.000 2.458 223 F HA 0.473 5.000 4.527 -0.001 0.000 0.330 223 F C 0.987 176.740 175.800 -0.078 0.000 1.082 223 F CA -0.678 57.249 58.000 -0.121 0.000 0.995 223 F CB 1.552 40.527 39.000 -0.042 0.000 1.170 223 F HN 0.320 nan 8.300 nan 0.000 0.478 224 T N 2.342 116.961 114.554 0.108 0.000 2.799 224 T HA 0.102 4.452 4.350 -0.000 0.000 0.296 224 T C 0.297 175.098 174.700 0.168 0.000 0.947 224 T CA -0.362 61.792 62.100 0.089 0.000 1.141 224 T CB 0.009 68.836 68.868 -0.068 0.000 0.891 224 T HN 0.446 nan 8.240 nan 0.000 0.533 225 R N 3.889 124.525 120.500 0.227 0.000 2.345 225 R HA 0.140 4.480 4.340 -0.000 0.000 0.331 225 R C 0.973 177.450 176.300 0.295 0.000 1.067 225 R CA -0.209 56.026 56.100 0.224 0.000 0.962 225 R CB -0.175 30.235 30.300 0.183 0.000 0.987 225 R HN 0.517 nan 8.270 nan 0.000 0.451 226 V N 3.123 123.157 119.914 0.199 0.000 2.490 226 V HA -0.268 3.851 4.120 -0.000 0.000 0.250 226 V C 2.153 178.364 176.094 0.194 0.000 1.061 226 V CA 2.208 64.627 62.300 0.198 0.000 1.064 226 V CB -0.423 31.443 31.823 0.071 0.000 0.670 226 V HN 0.943 nan 8.190 nan 0.000 0.461 227 S N 0.839 116.602 115.700 0.105 0.000 2.500 227 S HA -0.007 4.462 4.470 -0.000 0.000 0.239 227 S C 1.705 176.327 174.600 0.037 0.000 0.989 227 S CA 1.022 59.255 58.200 0.056 0.000 0.951 227 S CB -0.298 62.930 63.200 0.047 0.000 0.759 227 S HN 0.591 nan 8.310 nan 0.000 0.523 228 A N -0.265 122.575 122.820 0.032 0.000 2.275 228 A HA 0.555 4.875 4.320 -0.000 0.000 0.212 228 A C 0.818 178.113 177.584 -0.483 0.000 1.201 228 A CA -0.142 51.751 52.037 -0.239 0.000 0.843 228 A CB -0.330 18.450 19.000 -0.366 0.000 0.873 228 A HN 0.563 nan 8.150 nan 0.000 0.492 229 F N -1.179 118.813 119.950 0.069 0.000 2.772 229 F HA 0.269 4.796 4.527 -0.000 0.000 0.316 229 F C 1.314 177.230 175.800 0.193 0.000 1.114 229 F CA -0.647 57.444 58.000 0.152 0.000 1.191 229 F CB 0.303 39.403 39.000 0.167 0.000 1.065 229 F HN 0.010 nan 8.300 nan 0.000 0.534 230 I N 0.569 121.266 120.570 0.210 0.000 2.145 230 I HA -0.324 3.846 4.170 -0.000 0.000 0.244 230 I C 1.820 177.998 176.117 0.102 0.000 1.075 230 I CA 1.659 63.030 61.300 0.118 0.000 1.332 230 I CB -0.966 37.061 38.000 0.045 0.000 1.033 230 I HN 0.139 nan 8.210 nan 0.000 0.410 231 D N -0.527 119.941 120.400 0.113 0.000 2.116 231 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 231 D C 1.993 178.365 176.300 0.119 0.000 0.998 231 D CA 1.441 55.494 54.000 0.088 0.000 0.836 231 D CB -0.369 40.485 40.800 0.091 0.000 0.951 231 D HN 0.521 nan 8.370 nan 0.000 0.449 232 W N 0.864 122.187 121.300 0.038 0.000 2.436 232 W HA 0.014 4.673 4.660 -0.001 0.000 0.284 232 W C 1.765 178.249 176.519 -0.058 0.000 1.225 232 W CA 0.831 58.187 57.345 0.018 0.000 1.271 232 W CB -0.193 29.343 29.460 0.128 0.000 1.114 232 W HN -0.076 nan 8.180 nan 0.000 0.559 233 I N 0.741 121.297 120.570 -0.023 0.000 2.142 233 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 233 I C 2.132 177.954 176.117 -0.492 0.000 1.078 233 I CA 1.822 62.916 61.300 -0.343 0.000 1.343 233 I CB -0.651 37.310 38.000 -0.065 0.000 1.046 233 I HN -0.118 nan 8.210 nan 0.000 0.405 234 D N 0.774 120.999 120.400 -0.292 0.000 2.084 234 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 234 D C 2.117 178.218 176.300 -0.330 0.000 0.990 234 D CA 1.324 55.153 54.000 -0.285 0.000 0.826 234 D CB -0.328 40.376 40.800 -0.159 0.000 0.971 234 D HN 0.262 nan 8.370 nan 0.000 0.453 235 E N -0.291 119.735 120.200 -0.289 0.000 2.160 235 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 235 E C 2.047 178.400 176.600 -0.412 0.000 0.991 235 E CA 1.224 57.460 56.400 -0.273 0.000 0.810 235 E CB -0.135 29.459 29.700 -0.176 0.000 0.742 235 E HN 0.178 nan 8.360 nan 0.000 0.466 236 T N 0.096 114.246 114.554 -0.673 0.000 2.812 236 T HA 0.002 4.352 4.350 -0.000 0.000 0.264 236 T C 1.867 176.049 174.700 -0.862 0.000 1.042 236 T CA 0.682 62.263 62.100 -0.865 0.000 1.140 236 T CB -0.101 67.965 68.868 -1.338 0.000 0.870 236 T HN 0.091 nan 8.240 nan 0.000 0.445 237 I N 1.239 121.233 120.570 -0.959 0.000 2.252 237 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 237 I C 2.786 178.672 176.117 -0.385 0.000 1.102 237 I CA 0.910 61.579 61.300 -1.051 0.000 1.385 237 I CB -0.302 37.013 38.000 -1.141 0.000 1.064 237 I HN 0.178 nan 8.210 nan 0.000 0.414 238 A N -0.362 122.266 122.820 -0.321 0.000 2.066 238 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 238 A C 2.347 179.866 177.584 -0.108 0.000 1.157 238 A CA 1.636 53.574 52.037 -0.165 0.000 0.670 238 A CB -0.390 18.517 19.000 -0.155 0.000 0.804 238 A HN 0.376 nan 8.150 nan 0.000 0.453 239 S N 0.049 115.660 115.700 -0.148 0.000 2.501 239 S HA 0.084 4.553 4.470 -0.000 0.000 0.220 239 S C 0.729 175.320 174.600 -0.016 0.000 0.997 239 S CA -0.086 58.063 58.200 -0.085 0.000 0.919 239 S CB -0.074 63.056 63.200 -0.116 0.000 0.778 239 S HN 0.644 nan 8.310 nan 0.000 0.523 240 N N 0.000 118.716 118.700 0.027 0.000 1.763 240 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 240 N CA 0.000 53.137 53.050 0.145 0.000 0.885 240 N CB 0.000 38.613 38.487 0.210 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667