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_B 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 0.000 174.310 174.600 -0.483 0.000 1.055 9 S CA 0.000 57.971 58.200 -0.381 0.000 1.107 9 S CB 0.000 62.928 63.200 -0.453 0.000 0.593 10 W N 2.750 123.917 121.300 -0.220 0.000 2.497 10 W HA 0.787 5.446 4.660 -0.003 0.000 0.359 10 W C 0.464 176.868 176.519 -0.191 0.000 1.131 10 W CA -0.064 57.167 57.345 -0.189 0.000 1.280 10 W CB 1.689 31.060 29.460 -0.149 0.000 1.319 10 W HN 0.828 nan 8.180 nan 0.000 0.626 11 S N -0.031 115.714 115.700 0.074 0.000 2.604 11 S HA 0.251 4.718 4.470 -0.005 0.000 0.296 11 S C -1.810 172.798 174.600 0.014 0.000 1.097 11 S CA -1.268 56.964 58.200 0.053 0.000 0.883 11 S CB -0.185 63.004 63.200 -0.019 0.000 1.081 11 S HN 0.430 nan 8.310 nan 0.000 0.448 12 W N 2.470 123.862 121.300 0.153 0.000 2.345 12 W HA 0.502 5.156 4.660 -0.010 0.000 0.308 12 W C 0.524 177.131 176.519 0.146 0.000 1.273 12 W CA 0.020 57.466 57.345 0.167 0.000 1.243 12 W CB 1.007 30.544 29.460 0.129 0.000 1.260 12 W HN 0.552 nan 8.180 nan 0.000 0.509 13 Q N 2.429 122.468 119.800 0.398 0.000 2.274 13 Q HA 0.519 4.856 4.340 -0.005 0.000 0.260 13 Q C -0.854 175.397 176.000 0.418 0.000 0.974 13 Q CA -0.937 55.010 55.803 0.241 0.000 0.876 13 Q CB 2.439 31.182 28.738 0.009 0.000 1.297 13 Q HN 0.244 nan 8.270 nan 0.000 0.446 14 V N 1.337 121.467 119.914 0.359 0.000 2.495 14 V HA 0.412 4.530 4.120 -0.005 0.000 0.298 14 V C -0.218 176.215 176.094 0.566 0.000 1.031 14 V CA -0.573 61.970 62.300 0.405 0.000 0.871 14 V CB 1.916 33.903 31.823 0.272 0.000 0.988 14 V HN 0.740 nan 8.190 nan 0.000 0.432 15 S N 5.231 121.268 115.700 0.562 0.000 2.498 15 S HA 0.580 5.048 4.470 -0.005 0.000 0.324 15 S C -0.885 173.940 174.600 0.376 0.000 1.071 15 S CA -0.520 58.055 58.200 0.625 0.000 1.113 15 S CB 0.743 64.328 63.200 0.642 0.000 0.976 15 S HN 0.603 nan 8.310 nan 0.000 0.462 16 L N 5.877 127.270 121.223 0.284 0.000 2.290 16 L HA 0.508 4.846 4.340 -0.005 0.000 0.284 16 L C -0.408 176.612 176.870 0.250 0.000 1.078 16 L CA 0.659 55.639 54.840 0.233 0.000 0.815 16 L CB 0.857 43.022 42.059 0.176 0.000 1.162 16 L HN 0.708 nan 8.230 nan 0.000 0.435 17 Q N 4.805 124.791 119.800 0.311 0.000 2.375 17 Q HA 0.408 4.746 4.340 -0.005 0.000 0.271 17 Q C -1.664 174.523 176.000 0.312 0.000 1.074 17 Q CA -0.763 55.192 55.803 0.255 0.000 0.808 17 Q CB 2.447 31.291 28.738 0.176 0.000 1.327 17 Q HN 0.655 nan 8.270 nan 0.000 0.441 18 Y N -1.643 118.718 120.300 0.102 0.000 2.446 18 Y HA 0.582 5.130 4.550 -0.004 0.000 0.338 18 Y C -0.449 175.377 175.900 -0.124 0.000 1.055 18 Y CA -1.222 56.740 58.100 -0.229 0.000 1.101 18 Y CB 1.208 39.371 38.460 -0.495 0.000 1.221 18 Y HN 0.548 nan 8.280 nan 0.000 0.460 19 E N 3.166 123.158 120.200 -0.347 0.000 2.259 19 E HA 0.323 4.671 4.350 -0.005 0.000 0.281 19 E C -1.268 175.233 176.600 -0.164 0.000 1.027 19 E CA -0.698 55.300 56.400 -0.671 0.000 0.838 19 E CB 0.831 30.006 29.700 -0.874 0.000 1.066 19 E HN 0.694 nan 8.360 nan 0.000 0.401 20 K N 3.479 123.841 120.400 -0.064 0.000 2.550 20 K HA 0.096 4.413 4.320 -0.005 0.000 0.252 20 K C -1.357 175.290 176.600 0.078 0.000 0.943 20 K CA -0.519 55.801 56.287 0.055 0.000 0.806 20 K CB 1.099 33.650 32.500 0.085 0.000 1.289 20 K HN 0.557 nan 8.250 nan 0.000 0.435 21 D N 2.431 122.832 120.400 0.001 0.000 2.811 21 D HA -0.194 4.443 4.640 -0.005 0.000 0.231 21 D C 0.560 176.841 176.300 -0.032 0.000 1.157 21 D CA 1.863 55.860 54.000 -0.005 0.000 0.716 21 D CB -1.110 39.698 40.800 0.013 0.000 1.077 21 D HN 1.099 nan 8.370 nan 0.000 0.428 22 G N -1.562 107.183 108.800 -0.091 0.000 2.143 22 G HA2 0.013 3.971 3.960 -0.005 0.000 0.249 22 G HA3 0.013 3.971 3.960 -0.005 0.000 0.249 22 G C 0.285 175.072 174.900 -0.189 0.000 0.981 22 G CA 0.727 45.751 45.100 -0.127 0.000 0.665 22 G HN 1.342 nan 8.290 nan 0.000 0.528 23 A N -1.169 121.481 122.820 -0.283 0.000 2.566 23 A HA 0.867 5.184 4.320 -0.005 0.000 0.292 23 A C -0.907 176.202 177.584 -0.791 0.000 1.112 23 A CA -0.822 50.970 52.037 -0.408 0.000 0.707 23 A CB 1.070 19.876 19.000 -0.324 0.000 1.302 23 A HN 0.685 nan 8.150 nan 0.000 0.409 24 F N 0.588 120.219 119.950 -0.531 0.000 2.404 24 F HA 0.562 5.090 4.527 0.000 0.000 0.339 24 F C 0.265 175.579 175.800 -0.810 0.000 1.105 24 F CA 0.501 58.172 58.000 -0.549 0.000 1.087 24 F CB 1.553 40.391 39.000 -0.269 0.000 1.143 24 F HN 0.533 nan 8.300 nan 0.000 0.491 25 H N -0.237 118.635 119.070 -0.330 0.000 2.609 25 H HA 0.237 4.791 4.556 -0.003 0.000 0.344 25 H C -0.868 174.302 175.328 -0.262 0.000 1.040 25 H CA -0.971 54.836 56.048 -0.402 0.000 1.216 25 H CB 0.979 30.331 29.762 -0.684 0.000 1.529 25 H HN 0.590 nan 8.280 nan 0.000 0.519 26 H N 1.339 120.329 119.070 -0.132 0.000 2.964 26 H HA 0.027 4.580 4.556 -0.006 0.000 0.328 26 H C 0.735 176.166 175.328 0.172 0.000 1.030 26 H CA 1.040 57.089 56.048 0.002 0.000 1.445 26 H CB 0.928 30.603 29.762 -0.145 0.000 1.449 26 H HN 0.738 nan 8.280 nan 0.000 0.581 27 T N 2.962 117.349 114.554 -0.278 0.000 2.989 27 T HA 0.247 4.594 4.350 -0.005 0.000 0.250 27 T C -0.507 174.072 174.700 -0.202 0.000 0.981 27 T CA 0.529 62.607 62.100 -0.036 0.000 0.980 27 T CB 0.203 69.277 68.868 0.343 0.000 1.133 27 T HN 0.623 nan 8.240 nan 0.000 0.489 28 c N 0.305 118.678 118.600 -0.379 0.000 3.285 28 c HA 0.767 5.335 4.570 -0.005 0.000 0.325 28 c C 0.923 175.093 174.090 0.134 0.000 1.304 28 c CA -1.107 55.193 56.329 -0.050 0.000 1.319 28 c CB 1.211 43.724 42.510 0.005 0.000 1.640 28 c HN 0.563 nan 8.230 nan 0.000 0.477 29 G N 0.162 109.138 108.800 0.294 0.000 2.509 29 G HA2 0.793 4.751 3.960 -0.005 0.000 0.269 29 G HA3 0.793 4.751 3.960 -0.005 0.000 0.269 29 G C 0.036 175.050 174.900 0.190 0.000 1.416 29 G CA 0.291 45.586 45.100 0.325 0.000 1.052 29 G HN 1.555 nan 8.290 nan 0.000 0.542 30 G N -2.239 106.664 108.800 0.173 0.000 2.321 30 G HA2 0.490 4.447 3.960 -0.005 0.000 0.296 30 G HA3 0.490 4.447 3.960 -0.005 0.000 0.296 30 G C -1.362 173.623 174.900 0.143 0.000 1.287 30 G CA 0.484 45.665 45.100 0.135 0.000 0.846 30 G HN 1.243 nan 8.290 nan 0.000 0.508 31 S N -1.050 114.732 115.700 0.135 0.000 2.532 31 S HA 0.587 5.054 4.470 -0.005 0.000 0.299 31 S C -0.991 173.694 174.600 0.140 0.000 1.105 31 S CA -0.515 57.771 58.200 0.144 0.000 1.018 31 S CB 1.359 64.639 63.200 0.133 0.000 1.021 31 S HN 1.170 nan 8.310 nan 0.000 0.483 32 L N 7.104 128.416 121.223 0.148 0.000 2.363 32 L HA 0.469 4.807 4.340 -0.005 0.000 0.286 32 L C 0.669 177.590 176.870 0.086 0.000 1.106 32 L CA 0.225 55.124 54.840 0.098 0.000 0.859 32 L CB 0.119 42.205 42.059 0.044 0.000 1.223 32 L HN 0.798 nan 8.230 nan 0.000 0.446 33 I N 1.947 122.574 120.570 0.096 0.000 3.968 33 I HA 0.654 4.821 4.170 -0.005 0.000 0.328 33 I C 0.514 176.669 176.117 0.063 0.000 1.290 33 I CA 0.097 61.443 61.300 0.077 0.000 1.163 33 I CB 0.092 38.131 38.000 0.065 0.000 1.024 33 I HN 0.559 nan 8.210 nan 0.000 0.413 34 A N 0.846 123.718 122.820 0.087 0.000 2.610 34 A HA 0.625 4.942 4.320 -0.005 0.000 0.291 34 A C -2.420 175.181 177.584 0.027 0.000 1.086 34 A CA -0.919 51.168 52.037 0.084 0.000 0.677 34 A CB 0.476 19.598 19.000 0.204 0.000 1.278 34 A HN -0.129 nan 8.150 nan 0.000 0.414 35 P HA -0.112 nan 4.420 nan 0.000 0.218 35 P C 0.107 177.340 177.300 -0.112 0.000 1.146 35 P CA 2.119 65.156 63.100 -0.105 0.000 0.813 35 P CB 0.142 31.792 31.700 -0.082 0.000 0.778 36 D N -4.348 116.006 120.400 -0.077 0.000 2.673 36 D HA 0.088 4.725 4.640 -0.005 0.000 0.278 36 D C -0.858 175.189 176.300 -0.422 0.000 1.393 36 D CA -0.495 53.369 54.000 -0.226 0.000 0.805 36 D CB -0.775 39.858 40.800 -0.279 0.000 1.110 36 D HN 0.125 nan 8.370 nan 0.000 0.476 37 W N 0.307 121.576 121.300 -0.051 0.000 2.839 37 W HA 0.616 5.275 4.660 -0.001 0.000 0.334 37 W C -0.894 175.615 176.519 -0.016 0.000 1.064 37 W CA -0.942 56.382 57.345 -0.035 0.000 1.236 37 W CB 2.310 31.733 29.460 -0.061 0.000 1.405 37 W HN -0.310 nan 8.180 nan 0.000 0.478 38 V N 4.152 124.222 119.914 0.260 0.000 2.540 38 V HA 0.491 4.609 4.120 -0.005 0.000 0.302 38 V C -0.298 175.917 176.094 0.201 0.000 1.035 38 V CA -1.067 61.342 62.300 0.182 0.000 0.873 38 V CB 1.616 33.511 31.823 0.120 0.000 0.992 38 V HN 0.300 nan 8.190 nan 0.000 0.428 39 V N 3.549 123.557 119.914 0.156 0.000 2.539 39 V HA 0.788 4.905 4.120 -0.005 0.000 0.292 39 V C 0.255 176.406 176.094 0.094 0.000 1.045 39 V CA -0.029 62.352 62.300 0.134 0.000 0.945 39 V CB 1.402 33.293 31.823 0.113 0.000 0.993 39 V HN 0.997 nan 8.190 nan 0.000 0.464 40 T N 1.635 116.220 114.554 0.052 0.000 2.626 40 T HA 0.715 5.062 4.350 -0.005 0.000 0.299 40 T C -0.813 173.814 174.700 -0.123 0.000 1.181 40 T CA 0.193 62.284 62.100 -0.015 0.000 1.053 40 T CB 1.601 70.457 68.868 -0.020 0.000 1.566 40 T HN 1.121 nan 8.240 nan 0.000 0.486 41 A N -0.030 122.635 122.820 -0.258 0.000 2.316 41 A HA 0.621 4.938 4.320 -0.005 0.000 0.284 41 A C 1.490 178.733 177.584 -0.567 0.000 1.115 41 A CA 0.267 52.025 52.037 -0.466 0.000 0.812 41 A CB 0.211 18.801 19.000 -0.682 0.000 1.064 41 A HN 1.073 nan 8.150 nan 0.000 0.489 42 G N 0.326 108.690 108.800 -0.726 0.000 2.422 42 G HA2 -0.215 3.743 3.960 -0.005 0.000 0.218 42 G HA3 -0.215 3.743 3.960 -0.005 0.000 0.218 42 G C 1.195 175.692 174.900 -0.671 0.000 1.140 42 G CA 1.181 45.823 45.100 -0.763 0.000 0.775 42 G HN 1.042 nan 8.290 nan 0.000 0.545 43 H N -0.789 117.861 119.070 -0.700 0.000 2.545 43 H HA 0.006 4.560 4.556 -0.004 0.000 0.282 43 H C 1.723 177.053 175.328 0.002 0.000 1.020 43 H CA 1.000 56.998 56.048 -0.085 0.000 1.243 43 H CB -0.704 29.073 29.762 0.026 0.000 1.377 43 H HN 0.304 nan 8.280 nan 0.000 0.581 44 c N 1.484 119.879 118.600 -0.342 0.000 2.514 44 c HA 0.203 4.771 4.570 -0.005 0.000 0.271 44 c C 0.980 175.081 174.090 0.017 0.000 1.399 44 c CA -0.375 55.875 56.329 -0.132 0.000 1.765 44 c CB -0.570 41.808 42.510 -0.221 0.000 1.893 44 c HN 0.390 nan 8.230 nan 0.000 0.531 45 I N 1.148 121.707 120.570 -0.017 0.000 2.354 45 I HA 0.300 4.467 4.170 -0.005 0.000 0.292 45 I C 0.075 176.270 176.117 0.130 0.000 0.989 45 I CA 0.469 61.767 61.300 -0.004 0.000 1.188 45 I CB 1.184 39.127 38.000 -0.094 0.000 1.342 45 I HN 0.009 nan 8.210 nan 0.000 0.457 46 S N 3.741 119.582 115.700 0.235 0.000 2.552 46 S HA 0.351 4.819 4.470 -0.005 0.000 0.314 46 S C 0.874 175.603 174.600 0.216 0.000 1.099 46 S CA -0.455 57.852 58.200 0.179 0.000 1.070 46 S CB 0.989 64.257 63.200 0.113 0.000 0.998 46 S HN 0.663 nan 8.310 nan 0.000 0.474 47 T N 3.101 117.730 114.554 0.126 0.000 3.051 47 T HA -0.075 4.273 4.350 -0.005 0.000 0.269 47 T C 1.865 176.630 174.700 0.108 0.000 1.127 47 T CA 1.263 63.423 62.100 0.100 0.000 1.107 47 T CB -0.294 68.600 68.868 0.043 0.000 0.898 47 T HN 0.775 nan 8.240 nan 0.000 0.517 48 S N 0.501 116.258 115.700 0.096 0.000 2.527 48 S HA 0.141 4.608 4.470 -0.005 0.000 0.222 48 S C 0.940 175.581 174.600 0.067 0.000 0.985 48 S CA -0.277 57.962 58.200 0.065 0.000 0.921 48 S CB 0.033 63.255 63.200 0.036 0.000 0.772 48 S HN 0.384 nan 8.310 nan 0.000 0.529 49 R N 1.122 121.684 120.500 0.104 0.000 2.532 49 R HA 0.467 4.804 4.340 -0.005 0.000 0.272 49 R C -0.607 175.712 176.300 0.032 0.000 1.032 49 R CA -0.223 55.880 56.100 0.004 0.000 1.089 49 R CB 0.662 30.866 30.300 -0.160 0.000 1.098 49 R HN 0.097 nan 8.270 nan 0.000 0.526 50 T N 2.174 116.700 114.554 -0.048 0.000 2.799 50 T HA 0.339 4.686 4.350 -0.005 0.000 0.286 50 T C -0.928 173.813 174.700 0.068 0.000 0.973 50 T CA -0.147 62.000 62.100 0.079 0.000 1.035 50 T CB 0.297 69.213 68.868 0.079 0.000 0.932 50 T HN 0.273 nan 8.240 nan 0.000 0.469 51 Y N 1.789 122.259 120.300 0.283 0.000 2.524 51 Y HA 0.536 5.082 4.550 -0.006 0.000 0.344 51 Y C 0.357 176.330 175.900 0.122 0.000 1.012 51 Y CA -1.025 57.237 58.100 0.271 0.000 1.068 51 Y CB 1.877 40.428 38.460 0.152 0.000 1.249 51 Y HN 0.578 nan 8.280 nan 0.000 0.468 52 Q N 0.606 120.480 119.800 0.123 0.000 2.416 52 Q HA 0.740 5.077 4.340 -0.005 0.000 0.281 52 Q C -1.852 174.147 176.000 -0.002 0.000 1.067 52 Q CA -1.329 54.397 55.803 -0.129 0.000 0.809 52 Q CB 2.592 30.965 28.738 -0.608 0.000 1.418 52 Q HN 0.545 nan 8.270 nan 0.000 0.411 53 V N -0.483 119.433 119.914 0.003 0.000 2.483 53 V HA 0.783 4.900 4.120 -0.005 0.000 0.295 53 V C -0.697 175.431 176.094 0.056 0.000 1.035 53 V CA -0.566 61.777 62.300 0.071 0.000 0.896 53 V CB 1.623 33.498 31.823 0.088 0.000 0.986 53 V HN 0.653 nan 8.190 nan 0.000 0.447 54 V N 6.426 126.416 119.914 0.127 0.000 2.398 54 V HA 0.525 4.642 4.120 -0.005 0.000 0.286 54 V C 0.035 176.263 176.094 0.223 0.000 1.026 54 V CA -0.403 61.977 62.300 0.132 0.000 0.868 54 V CB 1.110 33.010 31.823 0.128 0.000 0.982 54 V HN 0.848 nan 8.190 nan 0.000 0.443 55 L N 3.997 125.356 121.223 0.227 0.000 2.334 55 L HA 0.972 5.309 4.340 -0.005 0.000 0.273 55 L C 0.459 177.565 176.870 0.393 0.000 1.013 55 L CA -0.402 54.653 54.840 0.358 0.000 0.816 55 L CB 2.120 44.379 42.059 0.334 0.000 1.278 55 L HN 0.771 nan 8.230 nan 0.000 0.431 56 G N 0.618 109.703 108.800 0.475 0.000 2.731 56 G HA2 0.415 4.372 3.960 -0.005 0.000 0.298 56 G HA3 0.415 4.372 3.960 -0.005 0.000 0.298 56 G C -1.875 173.046 174.900 0.034 0.000 1.424 56 G CA -0.341 44.898 45.100 0.232 0.000 1.029 56 G HN 0.535 nan 8.290 nan 0.000 0.518 57 E N 0.895 120.800 120.200 -0.492 0.000 2.174 57 E HA 0.493 4.840 4.350 -0.005 0.000 0.282 57 E C -1.165 175.170 176.600 -0.443 0.000 0.992 57 E CA -0.580 55.346 56.400 -0.791 0.000 0.803 57 E CB 0.984 29.886 29.700 -1.329 0.000 1.090 57 E HN 0.422 nan 8.360 nan 0.000 0.396 58 Y N 2.235 122.382 120.300 -0.254 0.000 2.409 58 Y HA 0.292 4.840 4.550 -0.002 0.000 0.339 58 Y C -0.179 175.520 175.900 -0.334 0.000 1.033 58 Y CA -0.873 57.095 58.100 -0.220 0.000 1.094 58 Y CB 1.718 40.069 38.460 -0.183 0.000 1.210 58 Y HN 0.447 nan 8.280 nan 0.000 0.456 59 D N 2.926 123.108 120.400 -0.364 0.000 2.492 59 D HA 0.278 4.915 4.640 -0.005 0.000 0.248 59 D C -0.044 175.965 176.300 -0.485 0.000 1.101 59 D CA -0.477 53.055 54.000 -0.780 0.000 0.840 59 D CB 0.731 40.684 40.800 -1.412 0.000 1.209 59 D HN 0.490 nan 8.370 nan 0.000 0.524 60 R N 2.860 123.094 120.500 -0.443 0.000 3.416 60 R HA -0.214 4.123 4.340 -0.005 0.000 0.263 60 R C -0.133 176.053 176.300 -0.190 0.000 1.053 60 R CA 0.987 56.907 56.100 -0.301 0.000 0.705 60 R CB -2.065 28.064 30.300 -0.285 0.000 1.124 60 R HN 0.616 nan 8.270 nan 0.000 0.444 61 S N -3.488 112.126 115.700 -0.144 0.000 3.018 61 S HA -0.175 4.293 4.470 -0.005 0.000 0.274 61 S C 0.091 174.746 174.600 0.093 0.000 1.300 61 S CA 1.009 59.177 58.200 -0.052 0.000 1.179 61 S CB -0.607 62.541 63.200 -0.088 0.000 1.427 61 S HN 0.264 nan 8.310 nan 0.000 0.668 62 V N 1.900 121.844 119.914 0.050 0.000 2.555 62 V HA 0.603 4.720 4.120 -0.005 0.000 0.302 62 V C 0.179 176.198 176.094 -0.125 0.000 1.038 62 V CA -0.904 61.413 62.300 0.027 0.000 0.887 62 V CB 1.754 33.535 31.823 -0.070 0.000 0.991 62 V HN 0.350 nan 8.190 nan 0.000 0.434 63 L N 3.985 125.030 121.223 -0.298 0.000 2.462 63 L HA 0.234 4.572 4.340 -0.005 0.000 0.272 63 L C 0.439 177.085 176.870 -0.373 0.000 1.166 63 L CA 0.725 55.137 54.840 -0.714 0.000 0.880 63 L CB 0.284 41.991 42.059 -0.587 0.000 1.142 63 L HN 0.830 nan 8.230 nan 0.000 0.473 64 E N 4.831 124.819 120.200 -0.355 0.000 2.194 64 E HA 0.475 4.823 4.350 -0.005 0.000 0.284 64 E C 0.733 177.250 176.600 -0.139 0.000 1.035 64 E CA 0.343 56.641 56.400 -0.170 0.000 0.836 64 E CB 0.407 30.078 29.700 -0.049 0.000 1.070 64 E HN 0.963 nan 8.360 nan 0.000 0.401 65 G N 3.688 112.437 108.800 -0.086 0.000 2.574 65 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.286 65 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.286 65 G C -0.282 174.577 174.900 -0.069 0.000 1.212 65 G CA 0.045 45.112 45.100 -0.055 0.000 0.979 65 G HN 0.627 nan 8.290 nan 0.000 0.557 66 S N 0.908 116.586 115.700 -0.037 0.000 2.600 66 S HA 0.565 5.032 4.470 -0.005 0.000 0.300 66 S C 0.231 174.830 174.600 -0.002 0.000 1.087 66 S CA 0.119 58.302 58.200 -0.028 0.000 0.965 66 S CB 1.638 64.832 63.200 -0.010 0.000 1.089 66 S HN 0.957 nan 8.310 nan 0.000 0.496 67 E N 1.190 121.390 120.200 0.001 0.000 2.409 67 E HA 0.163 4.510 4.350 -0.005 0.000 0.257 67 E C -0.846 175.796 176.600 0.070 0.000 1.150 67 E CA -0.255 56.173 56.400 0.047 0.000 0.942 67 E CB 0.382 30.099 29.700 0.029 0.000 0.979 67 E HN 0.468 nan 8.360 nan 0.000 0.447 68 Q N 0.813 120.679 119.800 0.109 0.000 2.333 68 Q HA 0.421 4.758 4.340 -0.005 0.000 0.267 68 Q C -1.307 174.722 176.000 0.048 0.000 1.012 68 Q CA -0.903 54.946 55.803 0.075 0.000 0.824 68 Q CB 2.541 31.334 28.738 0.092 0.000 1.290 68 Q HN 0.386 nan 8.270 nan 0.000 0.449 69 V N 4.558 124.476 119.914 0.005 0.000 2.384 69 V HA 0.479 4.596 4.120 -0.005 0.000 0.287 69 V C -0.453 175.608 176.094 -0.055 0.000 1.020 69 V CA -0.470 61.809 62.300 -0.034 0.000 0.850 69 V CB 1.068 32.851 31.823 -0.067 0.000 0.987 69 V HN 0.654 nan 8.190 nan 0.000 0.436 70 I N 7.691 128.224 120.570 -0.062 0.000 2.439 70 I HA 0.392 4.559 4.170 -0.005 0.000 0.283 70 I C -2.330 173.737 176.117 -0.084 0.000 1.023 70 I CA -2.058 59.203 61.300 -0.065 0.000 1.100 70 I CB 2.588 40.556 38.000 -0.055 0.000 1.238 70 I HN 0.420 nan 8.210 nan 0.000 0.445 71 P HA 0.125 nan 4.420 nan 0.000 0.269 71 P C -0.813 176.467 177.300 -0.034 0.000 1.209 71 P CA -0.040 63.016 63.100 -0.073 0.000 0.776 71 P CB 0.949 32.621 31.700 -0.046 0.000 0.876 72 I N 2.271 122.848 120.570 0.012 0.000 2.336 72 I HA 0.219 4.386 4.170 -0.005 0.000 0.292 72 I C 0.803 176.939 176.117 0.031 0.000 0.991 72 I CA -1.015 60.295 61.300 0.016 0.000 1.227 72 I CB 0.074 38.110 38.000 0.059 0.000 1.366 72 I HN 0.250 nan 8.210 nan 0.000 0.466 73 N N 3.805 122.502 118.700 -0.005 0.000 2.441 73 N HA 0.133 4.870 4.740 -0.005 0.000 0.251 73 N C 0.209 175.724 175.510 0.009 0.000 1.242 73 N CA -0.091 52.961 53.050 0.003 0.000 0.898 73 N CB 0.790 39.269 38.487 -0.013 0.000 1.100 73 N HN 0.718 nan 8.380 nan 0.000 0.443 74 A N 0.749 123.583 122.820 0.023 0.000 2.520 74 A HA 0.435 4.753 4.320 -0.005 0.000 0.245 74 A C 1.383 178.953 177.584 -0.023 0.000 1.072 74 A CA 0.580 52.629 52.037 0.019 0.000 0.761 74 A CB -0.583 18.434 19.000 0.029 0.000 1.004 74 A HN 0.955 nan 8.150 nan 0.000 0.499 75 G N 1.814 110.571 108.800 -0.070 0.000 2.176 75 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.232 75 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.232 75 G C 0.176 174.900 174.900 -0.294 0.000 0.986 75 G CA 0.450 45.465 45.100 -0.141 0.000 0.643 75 G HN 0.706 nan 8.290 nan 0.000 0.522 76 D N 0.606 120.863 120.400 -0.238 0.000 2.561 76 D HA 0.407 5.044 4.640 -0.005 0.000 0.232 76 D C 0.448 176.531 176.300 -0.363 0.000 1.198 76 D CA 0.238 54.092 54.000 -0.245 0.000 0.826 76 D CB 0.107 40.870 40.800 -0.062 0.000 0.992 76 D HN 0.416 nan 8.370 nan 0.000 0.490 77 L N 0.215 121.066 121.223 -0.619 0.000 2.356 77 L HA 0.465 4.802 4.340 -0.005 0.000 0.277 77 L C -0.774 175.757 176.870 -0.564 0.000 0.996 77 L CA -0.751 53.850 54.840 -0.398 0.000 0.822 77 L CB 1.461 43.358 42.059 -0.269 0.000 1.256 77 L HN -0.204 nan 8.230 nan 0.000 0.413 78 F N 2.850 122.888 119.950 0.146 0.000 2.434 78 F HA 0.524 5.047 4.527 -0.007 0.000 0.355 78 F C -0.077 175.942 175.800 0.364 0.000 1.115 78 F CA -0.915 57.231 58.000 0.244 0.000 1.010 78 F CB 1.527 40.663 39.000 0.225 0.000 1.234 78 F HN 0.038 nan 8.300 nan 0.000 0.439 79 V N 2.501 122.650 119.914 0.391 0.000 2.617 79 V HA 0.188 4.305 4.120 -0.005 0.000 0.298 79 V C 0.436 176.672 176.094 0.238 0.000 1.048 79 V CA -0.859 61.607 62.300 0.277 0.000 0.964 79 V CB 1.174 33.112 31.823 0.193 0.000 1.004 79 V HN 0.629 nan 8.190 nan 0.000 0.466 80 H N 7.122 126.044 119.070 -0.246 0.000 2.928 80 H HA 0.060 4.613 4.556 -0.005 0.000 0.338 80 H C -1.521 173.708 175.328 -0.165 0.000 1.047 80 H CA -1.073 54.572 56.048 -0.670 0.000 1.435 80 H CB 1.802 31.022 29.762 -0.902 0.000 1.428 80 H HN 0.399 nan 8.280 nan 0.000 0.590 81 P HA -0.113 nan 4.420 nan 0.000 0.222 81 P C 1.327 178.659 177.300 0.053 0.000 1.147 81 P CA 0.918 63.967 63.100 -0.085 0.000 0.790 81 P CB 0.360 31.990 31.700 -0.117 0.000 0.780 82 L N -2.318 119.043 121.223 0.231 0.000 2.592 82 L HA 0.154 4.492 4.340 -0.005 0.000 0.227 82 L C 1.283 178.283 176.870 0.216 0.000 1.127 82 L CA -0.380 54.601 54.840 0.234 0.000 0.884 82 L CB -0.371 41.857 42.059 0.283 0.000 1.065 82 L HN 0.105 nan 8.230 nan 0.000 0.457 83 W N 2.965 124.301 121.300 0.059 0.000 2.381 83 W HA 0.027 4.685 4.660 -0.003 0.000 0.321 83 W C -0.538 175.981 176.519 -0.000 0.000 1.407 83 W CA 0.099 57.438 57.345 -0.011 0.000 1.274 83 W CB 0.456 29.894 29.460 -0.037 0.000 1.310 83 W HN 0.133 nan 8.180 nan 0.000 0.551 84 N N 3.963 122.120 118.700 -0.905 0.000 2.491 84 N HA 0.053 4.790 4.740 -0.005 0.000 0.274 84 N C 0.589 175.277 175.510 -1.370 0.000 1.023 84 N CA -0.175 52.337 53.050 -0.895 0.000 0.902 84 N CB 1.259 39.495 38.487 -0.418 0.000 1.267 84 N HN 0.379 nan 8.380 nan 0.000 0.503 85 S N 2.460 117.407 115.700 -1.255 0.000 2.507 85 S HA -0.080 4.387 4.470 -0.005 0.000 0.235 85 S C 0.966 175.326 174.600 -0.401 0.000 0.988 85 S CA 0.545 58.277 58.200 -0.781 0.000 0.944 85 S CB -0.356 62.715 63.200 -0.215 0.000 0.762 85 S HN 0.677 nan 8.310 nan 0.000 0.526 86 N N -0.041 118.439 118.700 -0.367 0.000 2.494 86 N HA 0.116 4.853 4.740 -0.005 0.000 0.182 86 N C -0.007 175.368 175.510 -0.225 0.000 1.076 86 N CA 0.474 53.386 53.050 -0.230 0.000 0.908 86 N CB 0.186 38.567 38.487 -0.177 0.000 0.967 86 N HN 0.391 nan 8.380 nan 0.000 0.449 87 C N 0.921 120.038 119.300 -0.306 0.000 3.328 87 C HA 0.286 4.743 4.460 -0.005 0.000 0.230 87 C C 1.613 176.477 174.990 -0.210 0.000 1.232 87 C CA -0.730 58.155 59.018 -0.223 0.000 1.431 87 C CB -1.127 26.509 27.740 -0.173 0.000 1.818 87 C HN 0.106 nan 8.230 nan 0.000 0.484 88 V N 3.369 123.177 119.914 -0.177 0.000 2.332 88 V HA -0.172 3.945 4.120 -0.005 0.000 0.248 88 V C 2.700 178.710 176.094 -0.139 0.000 1.055 88 V CA 2.544 64.793 62.300 -0.084 0.000 1.038 88 V CB -1.106 30.538 31.823 -0.298 0.000 0.651 88 V HN 0.876 nan 8.190 nan 0.000 0.450 89 A N -1.187 121.481 122.820 -0.253 0.000 2.121 89 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 89 A C 2.218 179.800 177.584 -0.004 0.000 1.154 89 A CA 1.635 53.570 52.037 -0.170 0.000 0.679 89 A CB -1.018 17.889 19.000 -0.156 0.000 0.795 89 A HN 0.619 nan 8.150 nan 0.000 0.458 90 C N -1.575 117.724 119.300 -0.002 0.000 2.432 90 C HA 0.371 4.828 4.460 -0.005 0.000 0.282 90 C C 1.890 176.944 174.990 0.107 0.000 1.388 90 C CA 0.513 59.553 59.018 0.037 0.000 1.777 90 C CB -1.644 26.093 27.740 -0.006 0.000 1.882 90 C HN 1.083 nan 8.230 nan 0.000 0.520 91 G N 0.361 109.268 108.800 0.178 0.000 2.568 91 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.222 91 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.222 91 G C 0.061 175.107 174.900 0.243 0.000 1.321 91 G CA 0.032 45.266 45.100 0.222 0.000 0.893 91 G HN 0.421 nan 8.290 nan 0.000 0.569 92 N N -0.548 118.210 118.700 0.096 0.000 2.776 92 N HA -0.162 4.575 4.740 -0.005 0.000 0.250 92 N C -0.096 175.247 175.510 -0.278 0.000 1.112 92 N CA 1.587 54.501 53.050 -0.227 0.000 0.733 92 N CB -0.854 37.589 38.487 -0.074 0.000 1.097 92 N HN 0.953 nan 8.380 nan 0.000 0.558 93 D N 1.291 121.510 120.400 -0.302 0.000 2.551 93 D HA 0.478 5.115 4.640 -0.005 0.000 0.223 93 D C 0.001 175.914 176.300 -0.645 0.000 1.144 93 D CA 0.074 53.653 54.000 -0.701 0.000 1.025 93 D CB -0.273 40.169 40.800 -0.596 0.000 1.085 93 D HN 0.457 nan 8.370 nan 0.000 0.506 94 I N 0.912 121.097 120.570 -0.642 0.000 2.918 94 I HA 0.681 4.848 4.170 -0.005 0.000 0.301 94 I C -1.871 174.087 176.117 -0.265 0.000 1.312 94 I CA -0.604 60.417 61.300 -0.464 0.000 1.007 94 I CB 1.809 39.442 38.000 -0.612 0.000 1.281 94 I HN 0.276 nan 8.210 nan 0.000 0.440 95 A N 6.421 129.235 122.820 -0.010 0.000 2.612 95 A HA 0.801 5.118 4.320 -0.005 0.000 0.293 95 A C -2.222 175.551 177.584 0.316 0.000 1.075 95 A CA -0.513 51.655 52.037 0.218 0.000 0.680 95 A CB 1.677 20.696 19.000 0.031 0.000 1.279 95 A HN 0.604 nan 8.150 nan 0.000 0.411 96 L N 0.681 122.168 121.223 0.439 0.000 2.354 96 L HA 0.771 5.109 4.340 -0.005 0.000 0.269 96 L C -1.025 176.114 176.870 0.448 0.000 1.005 96 L CA -1.115 53.962 54.840 0.395 0.000 0.819 96 L CB 2.238 44.474 42.059 0.295 0.000 1.311 96 L HN 0.477 nan 8.230 nan 0.000 0.423 97 V N 2.152 122.284 119.914 0.364 0.000 2.525 97 V HA 0.324 4.441 4.120 -0.005 0.000 0.299 97 V C -0.293 175.825 176.094 0.040 0.000 1.034 97 V CA -0.833 61.575 62.300 0.180 0.000 0.863 97 V CB 1.798 33.640 31.823 0.032 0.000 0.999 97 V HN 0.607 nan 8.190 nan 0.000 0.423 98 K N 4.869 125.162 120.400 -0.178 0.000 2.201 98 K HA 0.606 4.923 4.320 -0.005 0.000 0.278 98 K C -0.732 175.631 176.600 -0.396 0.000 1.027 98 K CA -0.563 55.275 56.287 -0.749 0.000 0.909 98 K CB 0.892 32.791 32.500 -1.002 0.000 1.062 98 K HN 0.602 nan 8.250 nan 0.000 0.465 99 L N 3.323 124.300 121.223 -0.409 0.000 2.371 99 L HA 0.089 4.426 4.340 -0.005 0.000 0.272 99 L C 1.641 178.386 176.870 -0.208 0.000 1.124 99 L CA -0.348 54.355 54.840 -0.229 0.000 0.816 99 L CB 1.506 43.453 42.059 -0.186 0.000 1.129 99 L HN 0.854 nan 8.230 nan 0.000 0.448 100 S N 1.862 117.483 115.700 -0.131 0.000 2.481 100 S HA -0.033 4.434 4.470 -0.005 0.000 0.231 100 S C 0.615 175.158 174.600 -0.094 0.000 0.996 100 S CA 0.058 58.198 58.200 -0.100 0.000 0.942 100 S CB -0.083 63.080 63.200 -0.062 0.000 0.768 100 S HN 0.801 nan 8.310 nan 0.000 0.520 101 R N -0.538 119.902 120.500 -0.101 0.000 2.764 101 R HA 0.635 4.972 4.340 -0.005 0.000 0.270 101 R C -1.384 174.852 176.300 -0.108 0.000 1.014 101 R CA -0.746 55.300 56.100 -0.090 0.000 0.904 101 R CB 0.781 31.042 30.300 -0.065 0.000 1.236 101 R HN -0.054 nan 8.270 nan 0.000 0.466 102 S N 0.553 116.193 115.700 -0.099 0.000 2.564 102 S HA 0.372 4.839 4.470 -0.005 0.000 0.278 102 S C 0.164 174.692 174.600 -0.120 0.000 1.333 102 S CA -0.180 57.952 58.200 -0.112 0.000 1.048 102 S CB 1.102 64.247 63.200 -0.091 0.000 0.900 102 S HN 0.657 nan 8.310 nan 0.000 0.505 103 A N 2.617 125.337 122.820 -0.166 0.000 2.445 103 A HA 0.176 4.494 4.320 -0.005 0.000 0.242 103 A C 0.380 177.848 177.584 -0.194 0.000 1.075 103 A CA -0.212 51.699 52.037 -0.210 0.000 0.777 103 A CB 0.061 18.837 19.000 -0.373 0.000 1.013 103 A HN 0.793 nan 8.150 nan 0.000 0.493 104 Q N 1.746 121.469 119.800 -0.129 0.000 2.344 104 Q HA 0.360 4.697 4.340 -0.005 0.000 0.253 104 Q C -0.105 175.873 176.000 -0.037 0.000 1.050 104 Q CA -0.118 55.650 55.803 -0.058 0.000 0.912 104 Q CB 0.252 28.994 28.738 0.007 0.000 1.258 104 Q HN 0.787 nan 8.270 nan 0.000 0.443 105 L N 3.271 124.464 121.223 -0.050 0.000 2.554 105 L HA 0.225 4.562 4.340 -0.005 0.000 0.225 105 L C 1.380 178.364 176.870 0.190 0.000 1.104 105 L CA 0.394 55.263 54.840 0.048 0.000 0.866 105 L CB -0.232 41.770 42.059 -0.095 0.000 1.047 105 L HN 1.038 nan 8.230 nan 0.000 0.468 106 G N 1.545 110.400 108.800 0.092 0.000 2.620 106 G HA2 -0.479 3.478 3.960 -0.005 0.000 0.315 106 G HA3 -0.479 3.478 3.960 -0.005 0.000 0.315 106 G C 0.281 175.185 174.900 0.006 0.000 1.179 106 G CA 0.816 45.945 45.100 0.048 0.000 0.971 106 G HN 0.424 nan 8.290 nan 0.000 0.544 107 D N -1.762 118.614 120.400 -0.040 0.000 3.181 107 D HA 0.738 5.376 4.640 -0.005 0.000 0.285 107 D C 1.133 177.308 176.300 -0.209 0.000 1.636 107 D CA 1.637 55.589 54.000 -0.081 0.000 0.848 107 D CB -1.173 39.586 40.800 -0.068 0.000 1.521 107 D HN 1.273 nan 8.370 nan 0.000 0.485 108 K N -0.179 120.006 120.400 -0.358 0.000 2.107 108 K HA 0.810 5.127 4.320 -0.005 0.000 0.211 108 K C 1.726 177.811 176.600 -0.858 0.000 1.024 108 K CA 1.129 56.886 56.287 -0.883 0.000 0.953 108 K CB -0.994 30.567 32.500 -1.565 0.000 0.831 108 K HN 1.574 nan 8.250 nan 0.000 0.454 109 V N 2.363 121.959 119.914 -0.530 0.000 2.427 109 V HA 0.591 4.708 4.120 -0.005 0.000 0.268 109 V C 0.618 176.813 176.094 0.167 0.000 1.046 109 V CA -0.163 62.097 62.300 -0.066 0.000 0.970 109 V CB -0.585 31.292 31.823 0.089 0.000 1.001 109 V HN 0.813 nan 8.190 nan 0.000 0.476 110 Q N 4.537 124.400 119.800 0.104 0.000 2.454 110 Q HA 0.632 4.969 4.340 -0.005 0.000 0.247 110 Q C 0.064 176.186 176.000 0.204 0.000 1.028 110 Q CA -0.364 55.515 55.803 0.127 0.000 0.910 110 Q CB 0.373 29.164 28.738 0.087 0.000 1.276 110 Q HN 0.898 nan 8.270 nan 0.000 0.489 111 L N 1.096 122.407 121.223 0.146 0.000 2.464 111 L HA 0.486 4.824 4.340 -0.005 0.000 0.264 111 L C 1.067 178.034 176.870 0.162 0.000 1.199 111 L CA -0.516 54.413 54.840 0.147 0.000 0.818 111 L CB 0.873 42.964 42.059 0.054 0.000 1.102 111 L HN 0.972 nan 8.230 nan 0.000 0.473 112 A N 2.897 125.824 122.820 0.177 0.000 2.546 112 A HA 0.090 4.407 4.320 -0.005 0.000 0.243 112 A C -0.008 177.647 177.584 0.118 0.000 1.063 112 A CA -0.173 51.969 52.037 0.174 0.000 0.757 112 A CB -0.296 18.808 19.000 0.172 0.000 0.991 112 A HN 0.780 nan 8.150 nan 0.000 0.503 113 N N 1.448 120.215 118.700 0.110 0.000 2.509 113 N HA 0.312 5.049 4.740 -0.005 0.000 0.287 113 N C -0.588 174.933 175.510 0.018 0.000 1.121 113 N CA -0.576 52.508 53.050 0.056 0.000 0.977 113 N CB 1.081 39.598 38.487 0.050 0.000 1.167 113 N HN 0.432 nan 8.380 nan 0.000 0.476 114 L N 3.011 124.226 121.223 -0.013 0.000 2.397 114 L HA 0.338 4.676 4.340 -0.005 0.000 0.271 114 L C -1.624 175.187 176.870 -0.100 0.000 1.148 114 L CA -1.454 53.355 54.840 -0.053 0.000 0.825 114 L CB -0.291 41.742 42.059 -0.044 0.000 1.117 114 L HN 0.299 nan 8.230 nan 0.000 0.456 115 P HA 0.241 nan 4.420 nan 0.000 0.272 115 P C -2.642 174.583 177.300 -0.126 0.000 1.240 115 P CA -1.552 61.395 63.100 -0.254 0.000 0.791 115 P CB -0.406 30.937 31.700 -0.595 0.000 0.978 116 P HA 0.046 nan 4.420 nan 0.000 0.266 116 P C -0.256 177.015 177.300 -0.049 0.000 1.195 116 P CA 0.232 63.303 63.100 -0.050 0.000 0.768 116 P CB -0.011 31.671 31.700 -0.030 0.000 0.838 117 A N 3.075 125.871 122.820 -0.039 0.000 2.566 117 A HA 0.386 4.703 4.320 -0.005 0.000 0.245 117 A C 1.592 179.154 177.584 -0.037 0.000 1.056 117 A CA 0.803 52.818 52.037 -0.037 0.000 0.757 117 A CB -1.462 17.520 19.000 -0.032 0.000 0.979 117 A HN 0.909 nan 8.150 nan 0.000 0.508 118 G N 1.988 110.762 108.800 -0.043 0.000 2.176 118 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.253 118 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.253 118 G C 0.065 174.954 174.900 -0.017 0.000 0.979 118 G CA 0.522 45.599 45.100 -0.040 0.000 0.641 118 G HN 1.133 nan 8.290 nan 0.000 0.530 119 D N 1.192 121.589 120.400 -0.004 0.000 2.401 119 D HA 0.392 5.029 4.640 -0.005 0.000 0.254 119 D C 0.684 177.027 176.300 0.073 0.000 1.192 119 D CA -0.073 53.947 54.000 0.034 0.000 0.885 119 D CB 0.152 40.979 40.800 0.045 0.000 1.147 119 D HN 0.140 nan 8.370 nan 0.000 0.478 120 I N 4.585 125.186 120.570 0.051 0.000 2.412 120 I HA 0.274 4.441 4.170 -0.005 0.000 0.296 120 I C 0.274 176.401 176.117 0.017 0.000 0.987 120 I CA -0.804 60.521 61.300 0.042 0.000 1.180 120 I CB 1.249 39.260 38.000 0.019 0.000 1.340 120 I HN 0.394 nan 8.210 nan 0.000 0.455 121 L N 6.972 128.186 121.223 -0.016 0.000 2.375 121 L HA 0.384 4.721 4.340 -0.005 0.000 0.271 121 L C -1.840 174.988 176.870 -0.070 0.000 1.107 121 L CA -1.533 53.248 54.840 -0.100 0.000 0.806 121 L CB 0.723 42.670 42.059 -0.188 0.000 1.146 121 L HN 0.410 nan 8.230 nan 0.000 0.447 122 P HA 0.061 nan 4.420 nan 0.000 0.274 122 P C -0.926 176.320 177.300 -0.089 0.000 1.231 122 P CA -0.540 62.519 63.100 -0.069 0.000 0.790 122 P CB 0.481 32.140 31.700 -0.069 0.000 0.951 123 N N 1.650 120.297 118.700 -0.087 0.000 2.412 123 N HA -0.093 4.644 4.740 -0.005 0.000 0.258 123 N C 0.313 175.733 175.510 -0.150 0.000 1.236 123 N CA 0.853 53.813 53.050 -0.149 0.000 0.882 123 N CB -0.330 38.029 38.487 -0.213 0.000 1.066 123 N HN 0.481 nan 8.380 nan 0.000 0.465 124 E N -1.285 118.820 120.200 -0.159 0.000 3.763 124 E HA -0.231 4.116 4.350 -0.005 0.000 0.319 124 E C -0.627 175.903 176.600 -0.117 0.000 0.804 124 E CA 0.590 56.912 56.400 -0.131 0.000 1.196 124 E CB -1.816 27.813 29.700 -0.118 0.000 1.607 124 E HN 0.672 nan 8.360 nan 0.000 0.431 125 A N 1.836 124.578 122.820 -0.129 0.000 2.520 125 A HA 0.288 4.605 4.320 -0.005 0.000 0.245 125 A C -1.852 175.640 177.584 -0.153 0.000 1.072 125 A CA -0.639 51.314 52.037 -0.140 0.000 0.761 125 A CB -0.003 18.892 19.000 -0.175 0.000 1.004 125 A HN 0.001 nan 8.150 nan 0.000 0.499 126 P HA 0.229 nan 4.420 nan 0.000 0.260 126 P C -0.647 176.538 177.300 -0.192 0.000 1.651 126 P CA -0.021 62.985 63.100 -0.157 0.000 1.139 126 P CB -0.125 31.550 31.700 -0.042 0.000 1.756 127 c N 3.682 122.111 118.600 -0.284 0.000 2.407 127 c HA 0.606 5.173 4.570 -0.005 0.000 0.366 127 c C -0.045 173.761 174.090 -0.472 0.000 1.213 127 c CA -0.223 55.978 56.329 -0.212 0.000 2.011 127 c CB 0.538 42.928 42.510 -0.199 0.000 2.306 127 c HN 0.442 nan 8.230 nan 0.000 0.527 128 Y N 0.553 120.899 120.300 0.077 0.000 2.477 128 Y HA 0.685 5.233 4.550 -0.004 0.000 0.347 128 Y C 0.195 176.107 175.900 0.020 0.000 0.981 128 Y CA -0.807 57.329 58.100 0.060 0.000 1.033 128 Y CB 1.109 39.625 38.460 0.092 0.000 1.245 128 Y HN 0.561 nan 8.280 nan 0.000 0.455 129 I N 0.250 120.895 120.570 0.125 0.000 2.603 129 I HA 0.945 5.112 4.170 -0.005 0.000 0.300 129 I C -0.612 175.530 176.117 0.042 0.000 1.017 129 I CA -0.746 60.609 61.300 0.091 0.000 1.098 129 I CB 2.270 40.343 38.000 0.122 0.000 1.279 129 I HN 0.505 nan 8.210 nan 0.000 0.437 130 S N 2.614 118.291 115.700 -0.039 0.000 2.541 130 S HA 1.012 5.479 4.470 -0.005 0.000 0.271 130 S C -0.471 173.949 174.600 -0.301 0.000 1.133 130 S CA -0.152 57.941 58.200 -0.178 0.000 0.876 130 S CB 1.690 64.752 63.200 -0.230 0.000 1.105 130 S HN 1.550 nan 8.310 nan 0.000 0.470 131 G N 0.559 109.076 108.800 -0.473 0.000 2.335 131 G HA2 0.369 4.327 3.960 -0.005 0.000 0.291 131 G HA3 0.369 4.327 3.960 -0.005 0.000 0.291 131 G C -1.348 173.146 174.900 -0.676 0.000 1.261 131 G CA -0.637 44.045 45.100 -0.696 0.000 0.871 131 G HN 0.635 nan 8.290 nan 0.000 0.491 132 W N 0.886 122.155 121.300 -0.051 0.000 3.123 132 W HA 0.406 5.061 4.660 -0.007 0.000 0.383 132 W C 1.462 177.985 176.519 0.007 0.000 1.102 132 W CA 0.205 57.520 57.345 -0.051 0.000 1.865 132 W CB 0.280 29.698 29.460 -0.070 0.000 1.111 132 W HN 1.685 nan 8.180 nan 0.000 0.621 133 G N 2.218 111.112 108.800 0.157 0.000 2.225 133 G HA2 -0.404 3.553 3.960 -0.005 0.000 0.267 133 G HA3 -0.404 3.553 3.960 -0.005 0.000 0.267 133 G C 0.857 175.859 174.900 0.170 0.000 1.024 133 G CA 0.574 45.757 45.100 0.139 0.000 0.784 133 G HN 0.418 nan 8.290 nan 0.000 0.507 134 R N -2.563 118.070 120.500 0.223 0.000 3.953 134 R HA -0.212 4.125 4.340 -0.005 0.000 0.340 134 R C 1.560 177.966 176.300 0.177 0.000 1.195 134 R CA 1.482 57.717 56.100 0.226 0.000 0.929 134 R CB -1.953 28.466 30.300 0.200 0.000 1.402 134 R HN 0.521 nan 8.270 nan 0.000 0.540 135 L N -0.855 120.474 121.223 0.176 0.000 2.513 135 L HA 0.097 4.435 4.340 -0.005 0.000 0.222 135 L C 0.918 177.862 176.870 0.122 0.000 1.096 135 L CA 0.174 55.096 54.840 0.136 0.000 0.857 135 L CB -0.014 42.124 42.059 0.131 0.000 1.026 135 L HN 0.137 nan 8.230 nan 0.000 0.469 136 Y N 1.717 121.989 120.300 -0.047 0.000 2.393 136 Y HA 0.080 4.627 4.550 -0.005 0.000 0.338 136 Y C 1.263 177.068 175.900 -0.158 0.000 1.029 136 Y CA -0.437 57.537 58.100 -0.210 0.000 1.239 136 Y CB 0.890 39.031 38.460 -0.531 0.000 1.170 136 Y HN 0.031 nan 8.280 nan 0.000 0.515 137 T N 1.526 115.757 114.554 -0.538 0.000 3.010 137 T HA 0.619 4.966 4.350 -0.005 0.000 0.257 137 T C 0.538 174.928 174.700 -0.518 0.000 1.020 137 T CA 0.157 62.051 62.100 -0.342 0.000 0.938 137 T CB -0.131 68.674 68.868 -0.105 0.000 1.049 137 T HN 1.150 nan 8.240 nan 0.000 0.522 138 G N -0.991 107.174 108.800 -1.057 0.000 2.347 138 G HA2 0.513 4.470 3.960 -0.005 0.000 0.321 138 G HA3 0.513 4.470 3.960 -0.005 0.000 0.321 138 G C -0.063 174.658 174.900 -0.299 0.000 1.412 138 G CA -0.164 44.562 45.100 -0.623 0.000 0.990 138 G HN 1.482 nan 8.290 nan 0.000 0.637 139 G N -0.387 108.367 108.800 -0.077 0.000 2.587 139 G HA2 0.275 4.232 3.960 -0.005 0.000 0.212 139 G HA3 0.275 4.232 3.960 -0.005 0.000 0.212 139 G C -2.660 172.328 174.900 0.147 0.000 1.327 139 G CA 0.132 45.254 45.100 0.036 0.000 0.898 139 G HN 1.323 nan 8.290 nan 0.000 0.551 140 P HA 0.420 nan 4.420 nan 0.000 0.264 140 P C 0.307 177.594 177.300 -0.022 0.000 1.193 140 P CA -0.489 62.632 63.100 0.034 0.000 0.763 140 P CB 0.533 32.237 31.700 0.007 0.000 0.810 141 L N 7.119 128.247 121.223 -0.159 0.000 2.559 141 L HA 0.085 4.422 4.340 -0.005 0.000 0.282 141 L C -1.881 174.784 176.870 -0.341 0.000 1.232 141 L CA -0.884 53.664 54.840 -0.487 0.000 0.885 141 L CB -0.895 41.017 42.059 -0.245 0.000 1.131 141 L HN 0.367 nan 8.230 nan 0.000 0.498 142 P HA -0.004 nan 4.420 nan 0.000 0.266 142 P C -0.043 177.316 177.300 0.098 0.000 1.195 142 P CA 0.064 63.069 63.100 -0.158 0.000 0.768 142 P CB 0.515 32.102 31.700 -0.188 0.000 0.838 143 D N 1.711 122.158 120.400 0.078 0.000 2.219 143 D HA -0.086 4.552 4.640 -0.005 0.000 0.205 143 D C 0.140 176.570 176.300 0.216 0.000 0.970 143 D CA 1.397 55.447 54.000 0.084 0.000 0.851 143 D CB 0.163 40.979 40.800 0.027 0.000 0.943 143 D HN 0.136 nan 8.370 nan 0.000 0.488 144 K N 0.248 120.799 120.400 0.251 0.000 2.259 144 K HA 0.374 4.691 4.320 -0.005 0.000 0.252 144 K C -0.988 175.731 176.600 0.198 0.000 0.936 144 K CA -1.062 55.361 56.287 0.226 0.000 0.810 144 K CB 2.455 35.018 32.500 0.105 0.000 1.143 144 K HN -0.009 nan 8.250 nan 0.000 0.427 145 L N 2.152 123.361 121.223 -0.023 0.000 2.325 145 L HA 0.281 4.618 4.340 -0.005 0.000 0.278 145 L C -0.620 176.120 176.870 -0.217 0.000 1.023 145 L CA -0.249 54.370 54.840 -0.368 0.000 0.811 145 L CB 1.542 43.145 42.059 -0.761 0.000 1.249 145 L HN 0.374 nan 8.230 nan 0.000 0.431 146 Q N 3.871 123.529 119.800 -0.237 0.000 2.243 146 Q HA 0.439 4.776 4.340 -0.005 0.000 0.252 146 Q C -1.096 174.808 176.000 -0.161 0.000 0.909 146 Q CA -0.161 55.563 55.803 -0.132 0.000 0.922 146 Q CB 1.755 30.450 28.738 -0.071 0.000 1.215 146 Q HN 0.642 nan 8.270 nan 0.000 0.427 147 Q N 0.205 119.951 119.800 -0.092 0.000 2.345 147 Q HA 0.771 5.108 4.340 -0.005 0.000 0.275 147 Q C -1.974 174.044 176.000 0.031 0.000 1.063 147 Q CA -0.498 55.274 55.803 -0.052 0.000 0.819 147 Q CB 2.299 30.980 28.738 -0.095 0.000 1.356 147 Q HN 0.750 nan 8.270 nan 0.000 0.418 148 A N 2.347 125.230 122.820 0.105 0.000 2.574 148 A HA 0.581 4.898 4.320 -0.005 0.000 0.297 148 A C -1.985 175.670 177.584 0.118 0.000 1.062 148 A CA -0.692 51.411 52.037 0.110 0.000 0.686 148 A CB 1.248 20.280 19.000 0.053 0.000 1.285 148 A HN 0.724 nan 8.150 nan 0.000 0.403 149 L N 1.559 122.799 121.223 0.028 0.000 2.367 149 L HA 0.656 4.994 4.340 -0.005 0.000 0.275 149 L C -0.987 175.755 176.870 -0.215 0.000 1.129 149 L CA -0.007 54.622 54.840 -0.352 0.000 0.839 149 L CB 0.701 42.611 42.059 -0.249 0.000 1.133 149 L HN 0.605 nan 8.230 nan 0.000 0.453 150 L N 8.098 129.159 121.223 -0.271 0.000 2.454 150 L HA 0.604 4.941 4.340 -0.005 0.000 0.258 150 L C -2.401 174.384 176.870 -0.142 0.000 1.025 150 L CA -1.642 53.126 54.840 -0.119 0.000 0.901 150 L CB 1.121 43.162 42.059 -0.029 0.000 1.210 150 L HN 0.505 nan 8.230 nan 0.000 0.457 151 P HA 0.193 nan 4.420 nan 0.000 0.269 151 P C -0.556 176.693 177.300 -0.084 0.000 1.209 151 P CA -0.054 62.976 63.100 -0.118 0.000 0.776 151 P CB 0.499 32.147 31.700 -0.088 0.000 0.876 152 T N 1.742 116.228 114.554 -0.113 0.000 2.919 152 T HA 0.212 4.559 4.350 -0.005 0.000 0.302 152 T C 0.122 174.765 174.700 -0.094 0.000 1.031 152 T CA -0.117 61.927 62.100 -0.093 0.000 1.127 152 T CB 0.180 68.974 68.868 -0.123 0.000 0.952 152 T HN 0.038 nan 8.240 nan 0.000 0.540 153 V N 5.032 124.910 119.914 -0.060 0.000 2.334 153 V HA 0.225 4.342 4.120 -0.005 0.000 0.281 153 V C 0.288 176.336 176.094 -0.076 0.000 1.016 153 V CA -1.147 61.073 62.300 -0.133 0.000 0.832 153 V CB 1.010 32.767 31.823 -0.109 0.000 0.999 153 V HN 0.979 nan 8.190 nan 0.000 0.439 154 D N 3.164 123.511 120.400 -0.088 0.000 2.363 154 D HA -0.089 4.549 4.640 -0.005 0.000 0.240 154 D C 1.123 177.465 176.300 0.069 0.000 1.236 154 D CA -0.271 53.743 54.000 0.022 0.000 0.927 154 D CB 0.680 41.507 40.800 0.044 0.000 1.150 154 D HN 0.427 nan 8.370 nan 0.000 0.458 155 Y N 0.055 120.372 120.300 0.029 0.000 2.207 155 Y HA -0.217 4.330 4.550 -0.005 0.000 0.287 155 Y C 2.021 177.939 175.900 0.030 0.000 1.156 155 Y CA 2.249 60.373 58.100 0.039 0.000 1.182 155 Y CB -0.058 38.425 38.460 0.037 0.000 0.979 155 Y HN 0.496 nan 8.280 nan 0.000 0.521 156 E N -1.055 119.107 120.200 -0.064 0.000 2.085 156 E HA -0.266 4.081 4.350 -0.005 0.000 0.194 156 E C 2.033 178.456 176.600 -0.295 0.000 0.994 156 E CA 1.614 57.910 56.400 -0.173 0.000 0.801 156 E CB -0.346 29.312 29.700 -0.069 0.000 0.743 156 E HN 0.708 nan 8.360 nan 0.000 0.453 157 H N -0.901 117.988 119.070 -0.302 0.000 2.415 157 H HA -0.006 4.547 4.556 -0.004 0.000 0.297 157 H C 2.330 177.289 175.328 -0.615 0.000 1.048 157 H CA 0.671 56.432 56.048 -0.479 0.000 1.365 157 H CB -0.103 29.339 29.762 -0.534 0.000 1.421 157 H HN 0.248 nan 8.280 nan 0.000 0.533 158 c N 1.791 120.233 118.600 -0.263 0.000 2.432 158 c HA -0.066 4.502 4.570 -0.005 0.000 0.280 158 c C 2.847 176.950 174.090 0.023 0.000 1.353 158 c CA 1.385 57.670 56.329 -0.073 0.000 1.766 158 c CB -1.052 41.505 42.510 0.079 0.000 1.924 158 c HN 0.596 nan 8.230 nan 0.000 0.509 159 S N -0.281 115.287 115.700 -0.220 0.000 2.603 159 S HA 0.087 4.555 4.470 -0.005 0.000 0.220 159 S C 0.481 175.052 174.600 -0.047 0.000 0.967 159 S CA -0.070 58.018 58.200 -0.186 0.000 0.920 159 S CB -0.586 62.251 63.200 -0.605 0.000 0.773 159 S HN 0.797 nan 8.310 nan 0.000 0.529 160 Q N 1.241 121.004 119.800 -0.062 0.000 2.386 160 Q HA -0.023 4.314 4.340 -0.005 0.000 0.282 160 Q C 1.172 177.205 176.000 0.055 0.000 1.050 160 Q CA 0.181 55.989 55.803 0.009 0.000 0.918 160 Q CB 0.278 28.985 28.738 -0.051 0.000 1.266 160 Q HN 0.792 nan 8.270 nan 0.000 0.423 161 W N 3.771 125.139 121.300 0.113 0.000 2.350 161 W HA -0.176 4.481 4.660 -0.004 0.000 0.289 161 W C 0.562 177.147 176.519 0.110 0.000 1.215 161 W CA 1.658 59.065 57.345 0.103 0.000 1.236 161 W CB -0.498 29.002 29.460 0.066 0.000 1.130 161 W HN 0.706 nan 8.180 nan 0.000 0.541 162 D N -1.666 117.945 120.400 -1.315 0.000 2.349 162 D HA -0.058 4.579 4.640 -0.005 0.000 0.215 162 D C 1.158 177.111 176.300 -0.579 0.000 1.016 162 D CA 0.301 53.589 54.000 -1.187 0.000 0.870 162 D CB -1.004 38.823 40.800 -1.622 0.000 0.917 162 D HN 0.153 nan 8.370 nan 0.000 0.524 163 W N 0.065 121.101 121.300 -0.440 0.000 3.102 163 W HA 0.334 4.991 4.660 -0.005 0.000 0.532 163 W C 1.522 177.862 176.519 -0.299 0.000 2.217 163 W CA -0.206 56.952 57.345 -0.312 0.000 1.188 163 W CB -1.017 28.355 29.460 -0.148 0.000 2.488 163 W HN -0.149 nan 8.180 nan 0.000 0.570 164 W N 0.685 122.133 121.300 0.246 0.000 3.177 164 W HA 0.335 4.993 4.660 -0.004 0.000 0.309 164 W C 1.599 178.202 176.519 0.140 0.000 1.224 164 W CA 0.826 58.277 57.345 0.175 0.000 1.718 164 W CB -0.194 29.393 29.460 0.212 0.000 1.078 164 W HN 0.412 nan 8.180 nan 0.000 0.618 165 G N 1.773 110.759 108.800 0.311 0.000 2.651 165 G HA2 -0.426 3.532 3.960 -0.005 0.000 0.315 165 G HA3 -0.426 3.532 3.960 -0.005 0.000 0.315 165 G C 0.562 175.601 174.900 0.232 0.000 1.258 165 G CA 0.972 46.217 45.100 0.241 0.000 1.002 165 G HN 0.063 nan 8.290 nan 0.000 0.551 166 I N 2.137 122.840 120.570 0.221 0.000 3.111 166 I HA 0.096 4.264 4.170 -0.005 0.000 0.272 166 I C 2.862 179.101 176.117 0.202 0.000 1.268 166 I CA 2.107 63.523 61.300 0.194 0.000 1.467 166 I CB -0.222 37.869 38.000 0.152 0.000 1.087 166 I HN 0.534 nan 8.210 nan 0.000 0.467 167 T N -0.456 114.246 114.554 0.247 0.000 2.821 167 T HA -0.008 4.339 4.350 -0.005 0.000 0.267 167 T C 0.990 175.811 174.700 0.203 0.000 1.046 167 T CA 0.694 62.917 62.100 0.206 0.000 1.139 167 T CB -0.154 68.895 68.868 0.302 0.000 0.871 167 T HN -0.020 nan 8.240 nan 0.000 0.454 168 V N 2.559 122.630 119.914 0.262 0.000 2.607 168 V HA 0.293 4.410 4.120 -0.005 0.000 0.289 168 V C 0.215 176.514 176.094 0.342 0.000 1.053 168 V CA -0.533 61.919 62.300 0.254 0.000 0.996 168 V CB 1.316 33.267 31.823 0.214 0.000 0.995 168 V HN 0.182 nan 8.190 nan 0.000 0.476 169 K N 2.880 123.444 120.400 0.274 0.000 2.258 169 K HA 0.484 4.801 4.320 -0.005 0.000 0.236 169 K C 0.557 177.193 176.600 0.060 0.000 1.008 169 K CA -0.921 55.475 56.287 0.182 0.000 0.869 169 K CB 1.142 33.705 32.500 0.105 0.000 1.171 169 K HN 0.342 nan 8.250 nan 0.000 0.447 170 K N 0.379 120.635 120.400 -0.240 0.000 2.439 170 K HA -0.056 4.261 4.320 -0.005 0.000 0.197 170 K C 1.054 177.588 176.600 -0.111 0.000 1.041 170 K CA 1.136 57.208 56.287 -0.359 0.000 0.970 170 K CB -0.003 32.205 32.500 -0.488 0.000 0.773 170 K HN 0.685 nan 8.250 nan 0.000 0.479 171 T N -1.709 112.829 114.554 -0.027 0.000 3.219 171 T HA 0.234 4.581 4.350 -0.005 0.000 0.249 171 T C 0.462 175.251 174.700 0.147 0.000 1.099 171 T CA -0.107 62.015 62.100 0.035 0.000 0.988 171 T CB -0.097 68.810 68.868 0.064 0.000 0.999 171 T HN -0.096 nan 8.240 nan 0.000 0.550 172 M N 0.984 120.659 119.600 0.126 0.000 2.662 172 M HA 0.627 5.104 4.480 -0.005 0.000 0.310 172 M C -1.288 175.097 176.300 0.141 0.000 1.204 172 M CA -1.117 54.264 55.300 0.136 0.000 0.891 172 M CB 2.941 35.601 32.600 0.100 0.000 1.732 172 M HN -0.191 nan 8.290 nan 0.000 0.467 173 V N 0.682 120.692 119.914 0.160 0.000 2.495 173 V HA 0.460 4.577 4.120 -0.005 0.000 0.298 173 V C -0.730 175.495 176.094 0.219 0.000 1.031 173 V CA -0.834 61.563 62.300 0.162 0.000 0.871 173 V CB 1.664 33.558 31.823 0.119 0.000 0.988 173 V HN 0.966 nan 8.190 nan 0.000 0.432 174 c N 3.434 122.139 118.600 0.175 0.000 2.366 174 c HA 0.967 5.534 4.570 -0.005 0.000 0.345 174 c C 0.497 174.714 174.090 0.212 0.000 1.209 174 c CA -0.502 55.959 56.329 0.220 0.000 2.050 174 c CB 0.738 43.377 42.510 0.215 0.000 2.359 174 c HN 1.076 nan 8.230 nan 0.000 0.527 175 A N 1.912 124.914 122.820 0.304 0.000 2.517 175 A HA 0.889 5.207 4.320 -0.005 0.000 0.297 175 A C -0.008 177.716 177.584 0.232 0.000 1.050 175 A CA 0.507 52.664 52.037 0.198 0.000 0.694 175 A CB 0.867 19.917 19.000 0.084 0.000 1.277 175 A HN 2.463 nan 8.150 nan 0.000 0.400 176 G N 0.990 109.889 108.800 0.165 0.000 2.516 176 G HA2 0.458 4.415 3.960 -0.005 0.000 0.220 176 G HA3 0.458 4.415 3.960 -0.005 0.000 0.220 176 G C 1.300 176.337 174.900 0.229 0.000 1.165 176 G CA 1.358 46.554 45.100 0.160 0.000 1.013 176 G HN 2.813 nan 8.290 nan 0.000 0.590 177 G N -0.600 108.303 108.800 0.171 0.000 2.176 177 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.253 177 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.253 177 G C 0.334 175.220 174.900 -0.023 0.000 0.979 177 G CA 1.800 46.957 45.100 0.095 0.000 0.641 177 G HN 1.485 nan 8.290 nan 0.000 0.530 178 D N -1.474 118.957 120.400 0.052 0.000 3.222 178 D HA 0.483 5.121 4.640 -0.005 0.000 0.190 178 D C 2.356 178.657 176.300 0.002 0.000 1.235 178 D CA 1.298 55.309 54.000 0.018 0.000 1.213 178 D CB -0.188 40.657 40.800 0.075 0.000 1.103 178 D HN 0.181 nan 8.370 nan 0.000 0.468 179 T N -1.822 112.738 114.554 0.011 0.000 3.023 179 T HA 0.162 4.509 4.350 -0.005 0.000 0.266 179 T C 0.888 175.594 174.700 0.011 0.000 1.093 179 T CA 0.394 62.496 62.100 0.003 0.000 1.129 179 T CB -0.149 68.722 68.868 0.004 0.000 0.899 179 T HN 0.053 nan 8.240 nan 0.000 0.491 180 R N 2.338 122.850 120.500 0.020 0.000 2.210 180 R HA 0.463 4.800 4.340 -0.005 0.000 0.338 180 R C 0.022 176.344 176.300 0.036 0.000 1.062 180 R CA -0.212 55.902 56.100 0.023 0.000 0.902 180 R CB 0.885 31.194 30.300 0.014 0.000 1.050 180 R HN 0.230 nan 8.270 nan 0.000 0.461 181 S N 1.236 116.957 115.700 0.036 0.000 2.580 181 S HA 0.226 4.693 4.470 -0.005 0.000 0.274 181 S C 1.097 175.735 174.600 0.064 0.000 1.329 181 S CA -0.488 57.740 58.200 0.047 0.000 1.036 181 S CB 1.212 64.436 63.200 0.039 0.000 0.919 181 S HN 0.756 nan 8.310 nan 0.000 0.515 182 G N 1.806 110.656 108.800 0.083 0.000 3.434 182 G HA2 0.108 4.066 3.960 -0.005 0.000 0.258 182 G HA3 0.108 4.066 3.960 -0.005 0.000 0.258 182 G C 0.850 175.804 174.900 0.090 0.000 1.128 182 G CA -0.178 44.985 45.100 0.106 0.000 0.792 182 G HN 0.783 nan 8.290 nan 0.000 0.539 183 c N -0.128 118.516 118.600 0.074 0.000 2.472 183 c HA 0.026 4.594 4.570 -0.005 0.000 0.278 183 c C 2.414 176.547 174.090 0.072 0.000 1.447 183 c CA 0.220 56.593 56.329 0.073 0.000 1.773 183 c CB -1.134 41.415 42.510 0.065 0.000 1.793 183 c HN 0.609 nan 8.230 nan 0.000 0.544 184 N N 0.471 119.207 118.700 0.060 0.000 2.396 184 N HA -0.001 4.737 4.740 -0.005 0.000 0.180 184 N C 1.190 176.718 175.510 0.031 0.000 1.028 184 N CA 0.320 53.393 53.050 0.038 0.000 0.893 184 N CB 0.038 38.533 38.487 0.014 0.000 0.967 184 N HN 0.580 nan 8.380 nan 0.000 0.440 185 G N -0.026 108.813 108.800 0.066 0.000 2.621 185 G HA2 0.155 4.113 3.960 -0.005 0.000 0.271 185 G HA3 0.155 4.113 3.960 -0.005 0.000 0.271 185 G C -0.622 174.349 174.900 0.118 0.000 1.236 185 G CA -0.329 44.819 45.100 0.079 0.000 0.958 185 G HN 0.008 nan 8.290 nan 0.000 0.512 186 D N -1.030 119.460 120.400 0.151 0.000 2.350 186 D HA 0.350 4.987 4.640 -0.005 0.000 0.238 186 D C -0.106 176.324 176.300 0.216 0.000 0.989 186 D CA -0.294 53.855 54.000 0.248 0.000 0.921 186 D CB 1.979 43.016 40.800 0.394 0.000 1.297 186 D HN 0.314 nan 8.370 nan 0.000 0.490 187 S N -0.597 115.250 115.700 0.244 0.000 2.558 187 S HA 0.276 4.743 4.470 -0.005 0.000 0.293 187 S C 1.339 176.046 174.600 0.178 0.000 1.292 187 S CA 1.082 59.422 58.200 0.232 0.000 1.063 187 S CB 0.011 63.387 63.200 0.294 0.000 0.831 187 S HN 0.701 nan 8.310 nan 0.000 0.499 188 G N 3.251 112.122 108.800 0.118 0.000 2.196 188 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.268 188 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.268 188 G C 0.518 175.474 174.900 0.093 0.000 0.975 188 G CA 0.287 45.393 45.100 0.010 0.000 0.648 188 G HN 1.251 nan 8.290 nan 0.000 0.538 189 G N 0.344 109.232 108.800 0.148 0.000 2.539 189 G HA2 0.609 4.567 3.960 -0.005 0.000 0.258 189 G HA3 0.609 4.567 3.960 -0.005 0.000 0.258 189 G C -1.805 173.228 174.900 0.221 0.000 1.202 189 G CA -0.419 44.781 45.100 0.167 0.000 0.851 189 G HN 0.298 nan 8.290 nan 0.000 0.556 190 P HA 0.249 nan 4.420 nan 0.000 0.281 190 P C -0.862 176.516 177.300 0.130 0.000 1.249 190 P CA -0.645 62.554 63.100 0.166 0.000 0.810 190 P CB 1.885 33.661 31.700 0.127 0.000 1.008 191 L N 3.555 124.769 121.223 -0.014 0.000 2.262 191 L HA 0.433 4.770 4.340 -0.005 0.000 0.288 191 L C -0.537 176.325 176.870 -0.013 0.000 1.035 191 L CA -0.177 54.518 54.840 -0.241 0.000 0.820 191 L CB -0.038 41.513 42.059 -0.846 0.000 1.204 191 L HN 0.204 nan 8.230 nan 0.000 0.424 192 N N 4.398 123.172 118.700 0.123 0.000 2.408 192 N HA 0.485 5.223 4.740 -0.005 0.000 0.280 192 N C -1.290 174.423 175.510 0.339 0.000 1.002 192 N CA -0.279 52.962 53.050 0.319 0.000 0.907 192 N CB 1.592 40.354 38.487 0.457 0.000 1.161 192 N HN 0.552 nan 8.380 nan 0.000 0.488 193 c N 2.433 121.111 118.600 0.129 0.000 2.561 193 c HA 0.577 5.144 4.570 -0.005 0.000 0.319 193 c C -2.211 171.436 174.090 -0.738 0.000 1.198 193 c CA -1.384 54.828 56.329 -0.195 0.000 1.665 193 c CB 2.424 44.715 42.510 -0.366 0.000 2.258 193 c HN 0.559 nan 8.230 nan 0.000 0.493 194 P HA 0.330 nan 4.420 nan 0.000 0.281 194 P C -0.678 176.279 177.300 -0.572 0.000 1.252 194 P CA 0.478 62.787 63.100 -1.319 0.000 0.778 194 P CB 0.865 31.824 31.700 -1.235 0.000 0.895 195 A N 3.616 126.191 122.820 -0.408 0.000 2.279 195 A HA 0.535 4.852 4.320 -0.005 0.000 0.303 195 A C 1.726 179.220 177.584 -0.150 0.000 1.108 195 A CA 0.004 51.931 52.037 -0.183 0.000 0.830 195 A CB 0.153 19.099 19.000 -0.090 0.000 1.106 195 A HN 0.529 nan 8.150 nan 0.000 0.493 196 A N 0.791 123.555 122.820 -0.093 0.000 1.971 196 A HA -0.250 4.067 4.320 -0.005 0.000 0.222 196 A C 1.583 179.138 177.584 -0.049 0.000 1.182 196 A CA 2.321 54.318 52.037 -0.065 0.000 0.649 196 A CB -0.707 18.268 19.000 -0.042 0.000 0.818 196 A HN 0.938 nan 8.150 nan 0.000 0.458 197 D N -2.147 118.229 120.400 -0.040 0.000 2.363 197 D HA 0.178 4.815 4.640 -0.005 0.000 0.220 197 D C 1.233 177.531 176.300 -0.002 0.000 0.994 197 D CA 1.224 55.215 54.000 -0.015 0.000 0.890 197 D CB -0.415 40.382 40.800 -0.004 0.000 0.906 197 D HN 0.920 nan 8.370 nan 0.000 0.530 198 G N 0.759 109.541 108.800 -0.030 0.000 2.175 198 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.244 198 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.244 198 G C 0.388 175.334 174.900 0.076 0.000 0.982 198 G CA 0.509 45.617 45.100 0.013 0.000 0.641 198 G HN 0.792 nan 8.290 nan 0.000 0.527 199 S N -0.575 115.149 115.700 0.040 0.000 2.632 199 S HA 0.625 5.092 4.470 -0.005 0.000 0.267 199 S C 0.078 174.715 174.600 0.061 0.000 1.276 199 S CA -0.546 57.732 58.200 0.129 0.000 0.998 199 S CB 1.466 64.723 63.200 0.095 0.000 0.953 199 S HN 0.450 nan 8.310 nan 0.000 0.547 200 W N 1.231 122.573 121.300 0.070 0.000 2.469 200 W HA 0.390 5.047 4.660 -0.004 0.000 0.320 200 W C -0.279 176.295 176.519 0.092 0.000 1.086 200 W CA -0.495 56.901 57.345 0.085 0.000 1.211 200 W CB 1.763 31.271 29.460 0.081 0.000 1.298 200 W HN 0.748 nan 8.180 nan 0.000 0.525 201 Q N 1.913 121.791 119.800 0.131 0.000 2.365 201 Q HA 0.336 4.674 4.340 -0.005 0.000 0.269 201 Q C -0.694 175.424 176.000 0.197 0.000 1.061 201 Q CA -0.925 54.955 55.803 0.129 0.000 0.816 201 Q CB 2.900 31.666 28.738 0.046 0.000 1.325 201 Q HN 0.110 nan 8.270 nan 0.000 0.446 202 V N 3.002 122.984 119.914 0.112 0.000 2.405 202 V HA 0.033 4.151 4.120 -0.005 0.000 0.264 202 V C 0.684 176.791 176.094 0.022 0.000 1.048 202 V CA 0.030 62.397 62.300 0.111 0.000 0.966 202 V CB -0.031 31.850 31.823 0.096 0.000 1.015 202 V HN 0.833 nan 8.190 nan 0.000 0.477 203 H N 3.195 122.264 119.070 -0.002 0.000 2.592 203 H HA 0.323 4.876 4.556 -0.005 0.000 0.265 203 H C 0.990 176.316 175.328 -0.004 0.000 0.955 203 H CA 0.751 56.789 56.048 -0.016 0.000 1.175 203 H CB 1.519 31.244 29.762 -0.062 0.000 1.433 203 H HN 0.739 nan 8.280 nan 0.000 0.537 204 G N 0.668 109.521 108.800 0.088 0.000 2.718 204 G HA2 0.432 4.389 3.960 -0.005 0.000 0.295 204 G HA3 0.432 4.389 3.960 -0.005 0.000 0.295 204 G C -1.246 173.790 174.900 0.226 0.000 1.421 204 G CA -0.485 44.694 45.100 0.133 0.000 0.902 204 G HN 0.078 nan 8.290 nan 0.000 0.501 205 V N -1.394 118.691 119.914 0.284 0.000 2.588 205 V HA 0.730 4.848 4.120 -0.005 0.000 0.304 205 V C 0.215 176.443 176.094 0.223 0.000 1.042 205 V CA -0.894 61.556 62.300 0.250 0.000 0.877 205 V CB 1.189 33.060 31.823 0.080 0.000 0.996 205 V HN 0.766 nan 8.190 nan 0.000 0.425 206 T N 3.728 118.382 114.554 0.167 0.000 2.831 206 T HA 0.106 4.453 4.350 -0.005 0.000 0.291 206 T C 1.065 175.700 174.700 -0.108 0.000 0.981 206 T CA 1.162 63.119 62.100 -0.238 0.000 1.174 206 T CB 1.020 69.779 68.868 -0.182 0.000 0.929 206 T HN 1.051 nan 8.240 nan 0.000 0.532 207 S N 2.740 118.301 115.700 -0.232 0.000 2.541 207 S HA 0.388 4.856 4.470 -0.005 0.000 0.219 207 S C 0.115 174.721 174.600 0.009 0.000 1.025 207 S CA -0.216 57.976 58.200 -0.013 0.000 0.917 207 S CB 0.082 63.289 63.200 0.012 0.000 0.859 207 S HN 0.670 nan 8.310 nan 0.000 0.584 208 F N 1.096 120.911 119.950 -0.226 0.000 2.662 208 F HA 0.809 5.333 4.527 -0.005 0.000 0.312 208 F C -0.860 174.847 175.800 -0.155 0.000 1.113 208 F CA -1.338 56.542 58.000 -0.199 0.000 0.951 208 F CB 1.454 40.335 39.000 -0.198 0.000 1.344 208 F HN 0.089 nan 8.300 nan 0.000 0.462 209 V N -1.102 118.925 119.914 0.189 0.000 3.126 209 V HA 0.773 4.890 4.120 -0.005 0.000 0.314 209 V C 0.133 176.519 176.094 0.486 0.000 1.138 209 V CA -0.594 61.860 62.300 0.257 0.000 1.034 209 V CB 0.924 32.830 31.823 0.139 0.000 1.075 209 V HN 1.274 nan 8.190 nan 0.000 0.442 210 S N 1.121 117.138 115.700 0.530 0.000 2.569 210 S HA 0.336 4.804 4.470 -0.005 0.000 0.274 210 S C 1.557 176.217 174.600 0.100 0.000 1.353 210 S CA 0.362 58.756 58.200 0.325 0.000 1.023 210 S CB 0.817 64.064 63.200 0.079 0.000 0.876 210 S HN 2.027 nan 8.310 nan 0.000 0.540 211 A N 3.063 125.812 122.820 -0.119 0.000 2.076 211 A HA 0.034 4.351 4.320 -0.005 0.000 0.220 211 A C 1.477 178.896 177.584 -0.275 0.000 1.160 211 A CA 1.377 53.258 52.037 -0.260 0.000 0.653 211 A CB -0.836 17.896 19.000 -0.446 0.000 0.801 211 A HN 0.833 nan 8.150 nan 0.000 0.455 212 F N -0.738 119.230 119.950 0.031 0.000 2.780 212 F HA 0.390 4.914 4.527 -0.005 0.000 0.299 212 F C 1.627 177.441 175.800 0.024 0.000 1.146 212 F CA 0.347 58.354 58.000 0.011 0.000 1.428 212 F CB -0.554 38.432 39.000 -0.023 0.000 1.115 212 F HN 0.463 nan 8.300 nan 0.000 0.583 213 G N -0.526 108.376 108.800 0.170 0.000 2.409 213 G HA2 -0.203 3.755 3.960 -0.005 0.000 0.421 213 G HA3 -0.203 3.755 3.960 -0.005 0.000 0.421 213 G C 0.654 175.630 174.900 0.128 0.000 1.259 213 G CA -0.632 44.547 45.100 0.133 0.000 1.011 213 G HN 0.313 nan 8.290 nan 0.000 0.497 214 c N -1.050 117.611 118.600 0.103 0.000 2.456 214 c HA 0.353 4.920 4.570 -0.005 0.000 0.279 214 c C 1.157 175.296 174.090 0.082 0.000 1.427 214 c CA 0.934 57.318 56.329 0.092 0.000 1.778 214 c CB -1.238 41.321 42.510 0.081 0.000 1.842 214 c HN 0.757 nan 8.230 nan 0.000 0.531 215 N N 0.847 119.588 118.700 0.070 0.000 2.818 215 N HA 0.175 4.913 4.740 -0.005 0.000 0.301 215 N C -1.218 174.303 175.510 0.019 0.000 1.821 215 N CA -0.003 53.073 53.050 0.043 0.000 0.930 215 N CB 0.369 38.877 38.487 0.034 0.000 1.263 215 N HN 0.318 nan 8.380 nan 0.000 0.487 216 T N 1.974 116.539 114.554 0.019 0.000 2.770 216 T HA 0.372 4.720 4.350 -0.005 0.000 0.283 216 T C 0.472 175.105 174.700 -0.112 0.000 0.988 216 T CA -0.363 61.724 62.100 -0.022 0.000 0.957 216 T CB 1.311 70.209 68.868 0.050 0.000 0.930 216 T HN 0.209 nan 8.240 nan 0.000 0.443 217 I N 3.539 124.007 120.570 -0.170 0.000 2.618 217 I HA 0.068 4.235 4.170 -0.005 0.000 0.284 217 I C 1.120 176.960 176.117 -0.461 0.000 1.146 217 I CA 0.359 61.497 61.300 -0.270 0.000 1.425 217 I CB 0.259 38.114 38.000 -0.241 0.000 1.383 217 I HN 0.735 nan 8.210 nan 0.000 0.562 218 K N 2.844 122.802 120.400 -0.736 0.000 3.341 218 K HA -0.161 4.156 4.320 -0.005 0.000 0.305 218 K C -0.531 175.562 176.600 -0.845 0.000 1.270 218 K CA 0.727 56.212 56.287 -1.335 0.000 0.897 218 K CB -0.701 31.007 32.500 -1.321 0.000 1.264 218 K HN 0.463 nan 8.250 nan 0.000 0.468 219 K N 0.328 120.432 120.400 -0.493 0.000 2.842 219 K HA 0.232 4.549 4.320 -0.005 0.000 0.176 219 K C -2.688 173.990 176.600 0.130 0.000 1.080 219 K CA -1.677 54.346 56.287 -0.441 0.000 0.954 219 K CB 1.287 33.480 32.500 -0.512 0.000 1.203 219 K HN 0.023 nan 8.250 nan 0.000 0.611 220 P HA -0.047 nan 4.420 nan 0.000 0.267 220 P C -0.092 177.450 177.300 0.404 0.000 1.201 220 P CA 0.123 63.463 63.100 0.401 0.000 0.775 220 P CB 0.394 32.374 31.700 0.466 0.000 0.854 221 T N 1.163 115.837 114.554 0.200 0.000 2.940 221 T HA 0.157 4.504 4.350 -0.005 0.000 0.309 221 T C 0.277 174.823 174.700 -0.256 0.000 1.056 221 T CA 0.037 62.097 62.100 -0.066 0.000 1.137 221 T CB 0.020 68.796 68.868 -0.154 0.000 0.976 221 T HN 0.114 nan 8.240 nan 0.000 0.547 222 V N 4.533 124.029 119.914 -0.698 0.000 2.384 222 V HA 0.474 4.592 4.120 -0.005 0.000 0.287 222 V C -0.523 175.077 176.094 -0.822 0.000 1.020 222 V CA -0.780 61.024 62.300 -0.827 0.000 0.850 222 V CB 0.566 31.390 31.823 -1.665 0.000 0.987 222 V HN 0.685 nan 8.190 nan 0.000 0.436 223 F N 1.261 121.066 119.950 -0.241 0.000 2.432 223 F HA 0.502 5.026 4.527 -0.005 0.000 0.329 223 F C 1.049 176.805 175.800 -0.074 0.000 1.076 223 F CA -0.675 57.255 58.000 -0.117 0.000 1.018 223 F CB 1.364 40.342 39.000 -0.036 0.000 1.201 223 F HN 0.319 nan 8.300 nan 0.000 0.489 224 T N 2.038 116.659 114.554 0.111 0.000 2.834 224 T HA 0.123 4.470 4.350 -0.005 0.000 0.298 224 T C 0.263 175.073 174.700 0.183 0.000 0.966 224 T CA -0.427 61.727 62.100 0.090 0.000 1.141 224 T CB 0.149 68.968 68.868 -0.083 0.000 0.905 224 T HN 0.449 nan 8.240 nan 0.000 0.535 225 R N 3.742 124.387 120.500 0.242 0.000 2.291 225 R HA 0.172 4.509 4.340 -0.005 0.000 0.333 225 R C 0.985 177.460 176.300 0.291 0.000 1.082 225 R CA -0.236 55.999 56.100 0.224 0.000 0.948 225 R CB -0.163 30.235 30.300 0.163 0.000 1.009 225 R HN 0.523 nan 8.270 nan 0.000 0.460 226 V N 3.099 123.136 119.914 0.204 0.000 2.392 226 V HA -0.281 3.836 4.120 -0.005 0.000 0.249 226 V C 2.144 178.340 176.094 0.170 0.000 1.059 226 V CA 2.333 64.752 62.300 0.198 0.000 1.051 226 V CB -0.367 31.505 31.823 0.082 0.000 0.658 226 V HN 0.943 nan 8.190 nan 0.000 0.455 227 S N 0.576 116.314 115.700 0.064 0.000 2.507 227 S HA 0.023 4.490 4.470 -0.005 0.000 0.235 227 S C 1.788 176.370 174.600 -0.031 0.000 0.988 227 S CA 0.949 59.149 58.200 -0.001 0.000 0.944 227 S CB -0.232 62.949 63.200 -0.032 0.000 0.762 227 S HN 0.566 nan 8.310 nan 0.000 0.526 228 A N 0.072 122.852 122.820 -0.066 0.000 2.178 228 A HA 0.465 4.783 4.320 -0.005 0.000 0.211 228 A C 0.852 178.030 177.584 -0.677 0.000 1.157 228 A CA 0.110 51.911 52.037 -0.394 0.000 0.780 228 A CB -0.421 18.240 19.000 -0.565 0.000 0.828 228 A HN 0.586 nan 8.150 nan 0.000 0.476 229 F N -0.996 118.984 119.950 0.049 0.000 2.814 229 F HA 0.316 4.840 4.527 -0.004 0.000 0.326 229 F C 1.186 177.093 175.800 0.178 0.000 1.159 229 F CA -0.526 57.556 58.000 0.136 0.000 1.234 229 F CB 0.471 39.553 39.000 0.137 0.000 1.016 229 F HN 0.032 nan 8.300 nan 0.000 0.510 230 I N 0.012 120.682 120.570 0.167 0.000 2.394 230 I HA -0.182 3.985 4.170 -0.005 0.000 0.251 230 I C 1.711 177.872 176.117 0.074 0.000 1.136 230 I CA 1.208 62.564 61.300 0.094 0.000 1.425 230 I CB -0.605 37.406 38.000 0.018 0.000 1.079 230 I HN 0.125 nan 8.210 nan 0.000 0.425 231 D N -0.175 120.282 120.400 0.095 0.000 2.097 231 D HA -0.235 4.402 4.640 -0.005 0.000 0.195 231 D C 1.933 178.302 176.300 0.115 0.000 0.989 231 D CA 1.103 55.148 54.000 0.075 0.000 0.827 231 D CB -0.312 40.535 40.800 0.078 0.000 0.966 231 D HN 0.443 nan 8.370 nan 0.000 0.456 232 W N 1.167 122.503 121.300 0.059 0.000 2.381 232 W HA -0.019 4.639 4.660 -0.003 0.000 0.301 232 W C 2.011 178.524 176.519 -0.010 0.000 1.205 232 W CA 0.926 58.309 57.345 0.063 0.000 1.285 232 W CB -0.400 29.192 29.460 0.220 0.000 1.133 232 W HN -0.119 nan 8.180 nan 0.000 0.521 233 I N 0.746 121.335 120.570 0.031 0.000 2.142 233 I HA -0.345 3.822 4.170 -0.005 0.000 0.240 233 I C 2.155 178.003 176.117 -0.448 0.000 1.078 233 I CA 1.987 63.109 61.300 -0.296 0.000 1.343 233 I CB -0.646 37.334 38.000 -0.033 0.000 1.046 233 I HN -0.122 nan 8.210 nan 0.000 0.405 234 D N 0.641 120.882 120.400 -0.265 0.000 2.123 234 D HA -0.188 4.450 4.640 -0.005 0.000 0.196 234 D C 2.145 178.247 176.300 -0.330 0.000 0.992 234 D CA 1.264 55.098 54.000 -0.277 0.000 0.833 234 D CB -0.224 40.481 40.800 -0.158 0.000 0.954 234 D HN 0.415 nan 8.370 nan 0.000 0.455 235 E N -0.254 119.765 120.200 -0.302 0.000 2.077 235 E HA -0.107 4.240 4.350 -0.005 0.000 0.193 235 E C 2.012 178.360 176.600 -0.421 0.000 0.989 235 E CA 1.247 57.475 56.400 -0.286 0.000 0.800 235 E CB -0.037 29.549 29.700 -0.191 0.000 0.746 235 E HN 0.205 nan 8.360 nan 0.000 0.452 236 T N 1.327 115.480 114.554 -0.668 0.000 2.777 236 T HA -0.088 4.260 4.350 -0.005 0.000 0.266 236 T C 1.983 176.174 174.700 -0.849 0.000 1.040 236 T CA 0.795 62.401 62.100 -0.823 0.000 1.141 236 T CB -0.115 68.020 68.868 -1.222 0.000 0.868 236 T HN 0.107 nan 8.240 nan 0.000 0.444 237 I N 1.343 121.329 120.570 -0.974 0.000 2.252 237 I HA -0.124 4.043 4.170 -0.005 0.000 0.245 237 I C 2.920 178.741 176.117 -0.493 0.000 1.102 237 I CA 1.024 61.670 61.300 -1.090 0.000 1.385 237 I CB -0.475 36.820 38.000 -1.175 0.000 1.064 237 I HN 0.187 nan 8.210 nan 0.000 0.414 238 A N -0.082 122.515 122.820 -0.371 0.000 2.070 238 A HA -0.134 4.183 4.320 -0.005 0.000 0.220 238 A C 2.340 179.834 177.584 -0.149 0.000 1.159 238 A CA 1.871 53.783 52.037 -0.209 0.000 0.656 238 A CB -0.393 18.500 19.000 -0.178 0.000 0.800 238 A HN 0.409 nan 8.150 nan 0.000 0.453 239 S N -0.332 115.256 115.700 -0.186 0.000 2.517 239 S HA 0.132 4.599 4.470 -0.005 0.000 0.214 239 S C 0.651 175.211 174.600 -0.066 0.000 0.991 239 S CA -0.330 57.799 58.200 -0.118 0.000 0.906 239 S CB 0.021 63.140 63.200 -0.136 0.000 0.789 239 S HN 0.600 nan 8.310 nan 0.000 0.513 240 N N 0.000 118.666 118.700 -0.057 0.000 1.763 240 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 240 N CA 0.000 53.090 53.050 0.067 0.000 0.885 240 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667