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 2r1d_1_D DATA FIRST_RESID 35 DATA SEQUENCE GHAGTTYIFS KGGGQITYKW PPNDRPSTRA DRLAIGFSTV QKEAVLVRVD DATA SEQUENCE SSSGLGDYLE LHIHQGKIGV KFNVGTDDIA IEESNAIIND GKYHVVRFTR DATA SEQUENCE SGGNATLQVD SWPVIERYPA GRQLTIFNSQ ATIIIGGKEQ GQPFQGQLSG DATA SEQUENCE LYYNGLKVLN MAAENDANIA IVGNVRLVG 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 35 G C 0.000 174.244 174.900 -1.094 0.000 0.946 35 G CA 0.000 44.756 45.100 -0.574 0.000 0.502 36 H N 0.090 118.645 119.070 -0.858 0.000 3.107 36 H HA 0.409 4.965 4.556 -0.000 0.000 0.301 36 H C 0.737 175.859 175.328 -0.343 0.000 0.981 36 H CA 1.647 57.308 56.048 -0.645 0.000 1.443 36 H CB 0.892 30.537 29.762 -0.195 0.000 1.479 36 H HN 0.726 nan 8.280 nan 0.000 0.564 37 A N 3.737 126.487 122.820 -0.117 0.000 2.319 37 A HA 0.657 4.976 4.320 -0.000 0.000 0.310 37 A C 0.698 178.316 177.584 0.057 0.000 1.152 37 A CA 0.224 52.240 52.037 -0.034 0.000 0.783 37 A CB 0.714 19.687 19.000 -0.045 0.000 1.184 37 A HN 1.003 nan 8.150 nan 0.000 0.474 38 G N 0.855 109.678 108.800 0.040 0.000 2.460 38 G HA2 0.092 4.051 3.960 -0.000 0.000 0.207 38 G HA3 0.092 4.051 3.960 -0.000 0.000 0.207 38 G C -0.130 174.796 174.900 0.044 0.000 1.170 38 G CA -0.131 45.003 45.100 0.057 0.000 1.151 38 G HN 1.195 nan 8.290 nan 0.000 0.575 39 T N 1.637 116.231 114.554 0.067 0.000 2.795 39 T HA 0.672 5.021 4.350 -0.000 0.000 0.282 39 T C -0.252 174.475 174.700 0.045 0.000 0.980 39 T CA 0.475 62.593 62.100 0.030 0.000 1.012 39 T CB 1.390 70.304 68.868 0.077 0.000 0.936 39 T HN 0.734 nan 8.240 nan 0.000 0.457 40 T N 3.386 117.889 114.554 -0.085 0.000 2.861 40 T HA 0.522 4.871 4.350 -0.000 0.000 0.287 40 T C -1.270 173.287 174.700 -0.238 0.000 1.003 40 T CA -0.494 61.560 62.100 -0.077 0.000 0.977 40 T CB 0.734 69.508 68.868 -0.158 0.000 0.996 40 T HN 0.412 nan 8.240 nan 0.000 0.448 41 Y N 1.666 121.992 120.300 0.044 0.000 2.364 41 Y HA 0.622 5.172 4.550 -0.001 0.000 0.340 41 Y C 0.052 176.002 175.900 0.084 0.000 0.975 41 Y CA -1.034 57.064 58.100 -0.003 0.000 1.089 41 Y CB 1.420 39.845 38.460 -0.059 0.000 1.192 41 Y HN 0.584 nan 8.280 nan 0.000 0.454 42 I N 3.753 124.389 120.570 0.110 0.000 2.392 42 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 42 I C -1.600 174.585 176.117 0.113 0.000 0.985 42 I CA -0.561 60.856 61.300 0.196 0.000 1.221 42 I CB 0.505 38.561 38.000 0.094 0.000 1.366 42 I HN 0.382 nan 8.210 nan 0.000 0.467 43 F N 5.814 125.875 119.950 0.185 0.000 2.426 43 F HA 0.496 5.023 4.527 -0.000 0.000 0.348 43 F C 0.357 176.181 175.800 0.040 0.000 1.124 43 F CA -0.274 57.811 58.000 0.142 0.000 1.008 43 F CB 1.658 40.806 39.000 0.246 0.000 1.139 43 F HN 0.325 nan 8.300 nan 0.000 0.452 44 S N 0.646 116.439 115.700 0.156 0.000 2.759 44 S HA 0.686 5.156 4.470 -0.000 0.000 0.310 44 S C -0.187 174.450 174.600 0.062 0.000 1.123 44 S CA -0.863 57.384 58.200 0.078 0.000 0.959 44 S CB 1.264 64.492 63.200 0.047 0.000 1.172 44 S HN 0.731 nan 8.310 nan 0.000 0.539 45 K N 0.091 120.511 120.400 0.034 0.000 2.369 45 K HA 0.172 4.492 4.320 -0.000 0.000 0.245 45 K C 1.355 177.975 176.600 0.034 0.000 1.112 45 K CA 1.329 57.631 56.287 0.025 0.000 1.179 45 K CB -2.077 30.434 32.500 0.018 0.000 0.734 45 K HN 1.788 nan 8.250 nan 0.000 0.502 46 G N 0.641 109.461 108.800 0.034 0.000 2.383 46 G HA2 0.276 4.236 3.960 -0.000 0.000 0.229 46 G HA3 0.276 4.236 3.960 -0.000 0.000 0.229 46 G C 1.127 176.065 174.900 0.063 0.000 1.089 46 G CA 1.055 46.178 45.100 0.039 0.000 0.640 46 G HN 2.966 nan 8.290 nan 0.000 0.510 47 G N -1.294 107.562 108.800 0.093 0.000 2.661 47 G HA2 0.563 4.523 3.960 -0.000 0.000 0.685 47 G HA3 0.563 4.523 3.960 -0.000 0.000 0.685 47 G C 0.498 175.499 174.900 0.169 0.000 1.298 47 G CA 0.670 45.868 45.100 0.164 0.000 0.855 47 G HN 2.408 nan 8.290 nan 0.000 0.560 48 G N -1.444 107.527 108.800 0.285 0.000 2.782 48 G HA2 0.890 4.849 3.960 -0.000 0.000 0.304 48 G HA3 0.890 4.849 3.960 -0.000 0.000 0.304 48 G C -0.969 174.113 174.900 0.303 0.000 1.315 48 G CA 0.684 45.906 45.100 0.203 0.000 0.791 48 G HN 1.290 nan 8.290 nan 0.000 0.519 49 Q N -0.842 119.071 119.800 0.189 0.000 2.403 49 Q HA 0.526 4.866 4.340 -0.000 0.000 0.267 49 Q C -1.959 174.081 176.000 0.066 0.000 0.991 49 Q CA -0.583 55.324 55.803 0.173 0.000 0.906 49 Q CB 2.219 31.011 28.738 0.091 0.000 1.422 49 Q HN 0.522 nan 8.270 nan 0.000 0.400 50 I N 2.803 123.411 120.570 0.063 0.000 2.436 50 I HA 0.442 4.611 4.170 -0.000 0.000 0.289 50 I C -0.785 175.321 176.117 -0.019 0.000 1.010 50 I CA -0.652 60.624 61.300 -0.041 0.000 1.098 50 I CB 2.293 40.224 38.000 -0.115 0.000 1.266 50 I HN 0.550 nan 8.210 nan 0.000 0.434 51 T N 5.102 119.637 114.554 -0.032 0.000 2.792 51 T HA 0.331 4.680 4.350 -0.000 0.000 0.280 51 T C -1.006 173.674 174.700 -0.033 0.000 0.990 51 T CA -0.444 61.638 62.100 -0.030 0.000 0.960 51 T CB 1.118 69.963 68.868 -0.038 0.000 0.939 51 T HN 0.303 nan 8.240 nan 0.000 0.439 52 Y N 2.854 123.041 120.300 -0.188 0.000 2.328 52 Y HA 0.532 5.081 4.550 -0.001 0.000 0.337 52 Y C -0.036 175.686 175.900 -0.296 0.000 1.008 52 Y CA -0.891 57.040 58.100 -0.281 0.000 1.129 52 Y CB 0.888 39.097 38.460 -0.418 0.000 1.185 52 Y HN 0.434 nan 8.280 nan 0.000 0.476 53 K N 7.339 127.223 120.400 -0.859 0.000 2.425 53 K HA 0.171 4.491 4.320 -0.000 0.000 0.259 53 K C -0.924 175.224 176.600 -0.755 0.000 0.978 53 K CA -0.593 55.354 56.287 -0.567 0.000 0.883 53 K CB 0.630 32.960 32.500 -0.283 0.000 1.110 53 K HN 0.688 nan 8.250 nan 0.000 0.436 54 W N 3.973 125.012 121.300 -0.436 0.000 2.293 54 W HA 0.022 4.681 4.660 -0.001 0.000 0.342 54 W C -1.959 174.455 176.519 -0.175 0.000 1.274 54 W CA -1.345 55.860 57.345 -0.233 0.000 1.290 54 W CB -0.052 29.395 29.460 -0.022 0.000 1.176 54 W HN 0.383 nan 8.180 nan 0.000 0.570 55 P HA 0.002 nan 4.420 nan 0.000 0.268 55 P C -1.751 175.604 177.300 0.093 0.000 1.204 55 P CA -0.489 62.648 63.100 0.062 0.000 0.768 55 P CB 0.163 31.897 31.700 0.057 0.000 0.842 56 P HA -0.284 nan 4.420 nan 0.000 0.216 56 P C 1.129 178.443 177.300 0.023 0.000 1.167 56 P CA 1.726 64.848 63.100 0.035 0.000 0.933 56 P CB -0.272 31.439 31.700 0.019 0.000 0.793 57 N N -0.779 117.934 118.700 0.022 0.000 2.348 57 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 57 N C 0.381 175.897 175.510 0.010 0.000 1.019 57 N CA 1.118 54.175 53.050 0.011 0.000 0.880 57 N CB -0.488 38.007 38.487 0.014 0.000 0.965 57 N HN 0.255 nan 8.380 nan 0.000 0.437 58 D N 0.334 120.760 120.400 0.044 0.000 2.388 58 D HA 0.076 4.716 4.640 -0.000 0.000 0.221 58 D C 0.082 176.345 176.300 -0.062 0.000 1.133 58 D CA -0.021 54.010 54.000 0.051 0.000 0.831 58 D CB 0.099 41.001 40.800 0.170 0.000 0.962 58 D HN 0.077 nan 8.370 nan 0.000 0.502 59 R N 2.487 122.912 120.500 -0.126 0.000 2.399 59 R HA 0.117 4.456 4.340 -0.000 0.000 0.324 59 R C -2.113 173.915 176.300 -0.454 0.000 1.030 59 R CA -0.913 54.975 56.100 -0.353 0.000 0.984 59 R CB 0.287 30.468 30.300 -0.197 0.000 0.961 59 R HN 0.061 nan 8.270 nan 0.000 0.433 60 P HA 0.077 nan 4.420 nan 0.000 0.275 60 P C -0.852 176.189 177.300 -0.431 0.000 1.228 60 P CA -0.227 62.564 63.100 -0.514 0.000 0.786 60 P CB 1.305 32.662 31.700 -0.571 0.000 0.927 61 S N 0.418 115.957 115.700 -0.267 0.000 2.526 61 S HA 0.716 5.186 4.470 -0.000 0.000 0.293 61 S C -0.340 174.183 174.600 -0.129 0.000 1.092 61 S CA -0.463 57.621 58.200 -0.194 0.000 0.980 61 S CB 1.669 64.801 63.200 -0.112 0.000 1.048 61 S HN 0.707 nan 8.310 nan 0.000 0.483 62 T N -0.574 113.939 114.554 -0.069 0.000 2.916 62 T HA 0.515 4.865 4.350 -0.000 0.000 0.305 62 T C 0.183 174.900 174.700 0.028 0.000 1.119 62 T CA -1.020 61.059 62.100 -0.033 0.000 1.008 62 T CB 1.623 70.456 68.868 -0.059 0.000 1.129 62 T HN 0.446 nan 8.240 nan 0.000 0.480 63 R N 0.470 120.974 120.500 0.006 0.000 2.254 63 R HA 0.502 4.842 4.340 -0.000 0.000 0.195 63 R C 0.701 176.999 176.300 -0.003 0.000 0.957 63 R CA 0.349 56.456 56.100 0.013 0.000 1.024 63 R CB 0.410 30.713 30.300 0.004 0.000 0.952 63 R HN 0.800 nan 8.270 nan 0.000 0.484 64 A N 1.059 123.868 122.820 -0.018 0.000 2.449 64 A HA 0.489 4.808 4.320 -0.000 0.000 0.302 64 A C -1.538 176.021 177.584 -0.042 0.000 1.048 64 A CA -0.868 51.142 52.037 -0.045 0.000 0.708 64 A CB 1.577 20.545 19.000 -0.053 0.000 1.274 64 A HN -0.068 nan 8.150 nan 0.000 0.410 65 D N 0.309 120.681 120.400 -0.046 0.000 2.527 65 D HA 0.647 5.286 4.640 -0.000 0.000 0.233 65 D C -0.628 175.660 176.300 -0.020 0.000 1.063 65 D CA -0.324 53.668 54.000 -0.013 0.000 0.880 65 D CB 2.302 43.218 40.800 0.195 0.000 1.457 65 D HN 0.562 nan 8.370 nan 0.000 0.475 66 R N 1.166 121.674 120.500 0.012 0.000 2.538 66 R HA 0.615 4.954 4.340 -0.000 0.000 0.292 66 R C -2.164 174.316 176.300 0.299 0.000 1.008 66 R CA -0.758 55.417 56.100 0.125 0.000 0.896 66 R CB 0.971 31.356 30.300 0.142 0.000 1.187 66 R HN 0.342 nan 8.270 nan 0.000 0.440 67 L N 3.409 124.870 121.223 0.398 0.000 2.438 67 L HA 0.931 5.271 4.340 -0.000 0.000 0.270 67 L C -1.749 175.328 176.870 0.346 0.000 0.972 67 L CA -0.175 54.943 54.840 0.463 0.000 0.831 67 L CB 2.216 44.568 42.059 0.487 0.000 1.273 67 L HN 0.863 nan 8.230 nan 0.000 0.405 68 A N 5.570 128.584 122.820 0.324 0.000 2.486 68 A HA 0.897 5.217 4.320 -0.000 0.000 0.300 68 A C -1.566 176.147 177.584 0.215 0.000 1.048 68 A CA -0.443 51.731 52.037 0.229 0.000 0.696 68 A CB 1.371 20.473 19.000 0.171 0.000 1.278 68 A HN 0.874 nan 8.150 nan 0.000 0.405 69 I N 0.464 121.145 120.570 0.184 0.000 2.984 69 I HA 0.658 4.828 4.170 -0.000 0.000 0.303 69 I C 0.014 176.253 176.117 0.203 0.000 1.381 69 I CA -0.561 60.854 61.300 0.192 0.000 0.988 69 I CB 2.263 40.351 38.000 0.147 0.000 1.307 69 I HN 0.901 nan 8.210 nan 0.000 0.460 70 G N 4.062 113.001 108.800 0.233 0.000 2.389 70 G HA2 0.708 4.668 3.960 -0.000 0.000 0.328 70 G HA3 0.708 4.668 3.960 -0.000 0.000 0.328 70 G C -1.453 173.625 174.900 0.297 0.000 1.133 70 G CA -0.395 44.774 45.100 0.114 0.000 0.891 70 G HN 0.615 nan 8.290 nan 0.000 0.485 71 F N -0.199 119.738 119.950 -0.021 0.000 2.686 71 F HA 0.828 5.355 4.527 -0.001 0.000 0.311 71 F C -0.499 175.451 175.800 0.249 0.000 1.128 71 F CA -1.368 56.768 58.000 0.226 0.000 0.946 71 F CB 1.771 40.826 39.000 0.091 0.000 1.336 71 F HN 0.709 nan 8.300 nan 0.000 0.457 72 S N 0.563 116.665 115.700 0.670 0.000 2.533 72 S HA 0.823 5.292 4.470 -0.000 0.000 0.271 72 S C -1.073 173.862 174.600 0.559 0.000 1.143 72 S CA -0.295 58.209 58.200 0.508 0.000 0.891 72 S CB 1.594 64.995 63.200 0.335 0.000 1.105 72 S HN 1.422 nan 8.310 nan 0.000 0.468 73 T N -0.343 114.463 114.554 0.420 0.000 2.827 73 T HA 0.445 4.794 4.350 -0.000 0.000 0.328 73 T C 0.061 174.866 174.700 0.176 0.000 1.598 73 T CA 0.034 62.264 62.100 0.216 0.000 1.043 73 T CB 1.086 70.081 68.868 0.211 0.000 1.447 73 T HN 1.671 nan 8.240 nan 0.000 0.491 74 V N 0.397 120.356 119.914 0.075 0.000 3.643 74 V HA 0.427 4.547 4.120 -0.000 0.000 0.280 74 V C 0.796 176.919 176.094 0.049 0.000 1.351 74 V CA 0.105 62.449 62.300 0.073 0.000 1.073 74 V CB -0.635 31.219 31.823 0.052 0.000 0.863 74 V HN 0.818 nan 8.190 nan 0.000 0.436 75 Q N 1.063 120.876 119.800 0.022 0.000 2.361 75 Q HA 0.170 4.510 4.340 -0.000 0.000 0.276 75 Q C 0.663 176.685 176.000 0.036 0.000 1.022 75 Q CA 0.306 56.116 55.803 0.011 0.000 0.898 75 Q CB 0.970 29.695 28.738 -0.021 0.000 1.246 75 Q HN 0.428 nan 8.270 nan 0.000 0.410 76 K N 0.914 121.325 120.400 0.018 0.000 2.243 76 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 76 K C -0.135 176.473 176.600 0.014 0.000 1.051 76 K CA 0.808 57.098 56.287 0.005 0.000 0.970 76 K CB 0.518 33.008 32.500 -0.017 0.000 0.755 76 K HN 0.489 nan 8.250 nan 0.000 0.465 77 E N 0.096 120.313 120.200 0.028 0.000 2.241 77 E HA 0.545 4.895 4.350 -0.000 0.000 0.263 77 E C -1.252 175.374 176.600 0.044 0.000 0.882 77 E CA -0.541 55.886 56.400 0.046 0.000 0.769 77 E CB 2.117 31.844 29.700 0.045 0.000 1.185 77 E HN 0.125 nan 8.360 nan 0.000 0.415 78 A N 1.664 124.520 122.820 0.060 0.000 2.597 78 A HA 0.557 4.876 4.320 -0.000 0.000 0.292 78 A C -1.391 176.235 177.584 0.070 0.000 1.057 78 A CA -0.626 51.460 52.037 0.082 0.000 0.674 78 A CB 1.344 20.450 19.000 0.176 0.000 1.278 78 A HN 0.228 nan 8.150 nan 0.000 0.416 79 V N 2.686 122.628 119.914 0.048 0.000 2.398 79 V HA 0.359 4.478 4.120 -0.000 0.000 0.286 79 V C 0.829 176.881 176.094 -0.070 0.000 1.026 79 V CA -0.317 61.991 62.300 0.014 0.000 0.868 79 V CB 1.236 33.059 31.823 0.000 0.000 0.982 79 V HN 0.823 nan 8.190 nan 0.000 0.443 80 L N 4.397 125.514 121.223 -0.176 0.000 2.286 80 L HA 0.376 4.716 4.340 -0.000 0.000 0.203 80 L C 0.004 176.707 176.870 -0.278 0.000 1.068 80 L CA 0.720 55.335 54.840 -0.375 0.000 0.811 80 L CB 0.099 41.825 42.059 -0.554 0.000 0.989 80 L HN 0.423 nan 8.230 nan 0.000 0.467 81 V N 0.257 120.058 119.914 -0.187 0.000 2.817 81 V HA 0.426 4.546 4.120 -0.000 0.000 0.303 81 V C -0.920 175.113 176.094 -0.101 0.000 1.151 81 V CA -0.664 61.550 62.300 -0.144 0.000 0.929 81 V CB 2.786 34.522 31.823 -0.146 0.000 1.030 81 V HN 0.197 nan 8.190 nan 0.000 0.427 82 R N 2.573 123.033 120.500 -0.065 0.000 2.575 82 R HA 0.815 5.155 4.340 -0.000 0.000 0.293 82 R C -1.814 174.498 176.300 0.020 0.000 0.983 82 R CA -0.450 55.644 56.100 -0.010 0.000 0.887 82 R CB 2.245 32.549 30.300 0.006 0.000 1.184 82 R HN 0.560 nan 8.270 nan 0.000 0.445 83 V N 4.126 124.094 119.914 0.089 0.000 2.370 83 V HA 0.347 4.467 4.120 -0.000 0.000 0.279 83 V C -0.344 175.983 176.094 0.389 0.000 1.029 83 V CA -0.553 61.862 62.300 0.191 0.000 0.870 83 V CB 1.516 33.435 31.823 0.160 0.000 0.984 83 V HN 0.758 nan 8.190 nan 0.000 0.451 84 D N 2.449 123.033 120.400 0.306 0.000 2.350 84 D HA 0.444 5.083 4.640 -0.000 0.000 0.245 84 D C -0.031 176.428 176.300 0.264 0.000 1.036 84 D CA -0.086 54.103 54.000 0.315 0.000 0.848 84 D CB 2.449 43.365 40.800 0.193 0.000 1.307 84 D HN 0.640 nan 8.370 nan 0.000 0.469 85 S N 0.434 116.315 115.700 0.300 0.000 2.645 85 S HA 0.377 4.847 4.470 -0.000 0.000 0.266 85 S C 0.438 175.111 174.600 0.121 0.000 1.258 85 S CA -0.773 57.528 58.200 0.167 0.000 0.990 85 S CB 1.006 64.350 63.200 0.240 0.000 0.967 85 S HN 0.409 nan 8.310 nan 0.000 0.556 86 S N 1.222 116.963 115.700 0.069 0.000 2.579 86 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 86 S C 0.200 174.837 174.600 0.061 0.000 1.345 86 S CA -0.762 57.473 58.200 0.058 0.000 1.031 86 S CB -0.086 63.133 63.200 0.032 0.000 0.892 86 S HN 0.780 nan 8.310 nan 0.000 0.529 87 S N 1.734 117.464 115.700 0.051 0.000 2.817 87 S HA 0.315 4.784 4.470 -0.000 0.000 0.333 87 S C 1.561 176.187 174.600 0.043 0.000 1.227 87 S CA 0.849 59.076 58.200 0.044 0.000 1.027 87 S CB -0.657 62.562 63.200 0.032 0.000 0.732 87 S HN 1.898 nan 8.310 nan 0.000 0.499 88 G N 1.986 110.813 108.800 0.045 0.000 2.176 88 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 88 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 88 G C 0.544 175.474 174.900 0.051 0.000 0.979 88 G CA 0.373 45.497 45.100 0.040 0.000 0.641 88 G HN 0.582 nan 8.290 nan 0.000 0.530 89 L N -0.516 120.748 121.223 0.068 0.000 2.221 89 L HA 0.417 4.757 4.340 -0.000 0.000 0.202 89 L C 2.624 179.556 176.870 0.104 0.000 1.074 89 L CA 1.432 56.322 54.840 0.083 0.000 0.795 89 L CB -0.326 41.788 42.059 0.091 0.000 0.960 89 L HN 1.034 nan 8.230 nan 0.000 0.458 90 G N -0.514 108.366 108.800 0.132 0.000 2.336 90 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.233 90 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.233 90 G C 0.052 175.081 174.900 0.214 0.000 1.053 90 G CA 0.146 45.342 45.100 0.160 0.000 0.625 90 G HN 0.341 nan 8.290 nan 0.000 0.511 91 D N 1.047 121.551 120.400 0.174 0.000 2.488 91 D HA 0.526 5.165 4.640 -0.000 0.000 0.238 91 D C 0.357 176.784 176.300 0.211 0.000 1.138 91 D CA 1.217 55.278 54.000 0.103 0.000 0.873 91 D CB 0.285 41.230 40.800 0.241 0.000 1.183 91 D HN 0.807 nan 8.370 nan 0.000 0.458 92 Y N -0.281 119.951 120.300 -0.114 0.000 2.689 92 Y HA 0.644 5.194 4.550 -0.000 0.000 0.333 92 Y C -2.069 173.660 175.900 -0.285 0.000 1.208 92 Y CA -1.631 56.438 58.100 -0.051 0.000 1.055 92 Y CB 0.999 39.476 38.460 0.027 0.000 1.304 92 Y HN 0.220 nan 8.280 nan 0.000 0.455 93 L N 1.636 122.917 121.223 0.098 0.000 2.505 93 L HA 0.683 5.022 4.340 -0.000 0.000 0.266 93 L C -1.597 175.348 176.870 0.125 0.000 0.954 93 L CA -0.407 54.433 54.840 0.000 0.000 0.852 93 L CB 2.294 44.302 42.059 -0.085 0.000 1.282 93 L HN 0.915 nan 8.230 nan 0.000 0.403 94 E N 3.878 124.121 120.200 0.073 0.000 2.256 94 E HA 0.533 4.883 4.350 -0.000 0.000 0.268 94 E C -2.029 174.428 176.600 -0.238 0.000 0.877 94 E CA -0.908 55.483 56.400 -0.015 0.000 0.757 94 E CB 2.104 31.862 29.700 0.097 0.000 1.183 94 E HN 0.712 nan 8.360 nan 0.000 0.418 95 L N 5.222 126.300 121.223 -0.242 0.000 2.296 95 L HA 0.519 4.859 4.340 -0.000 0.000 0.286 95 L C -1.371 175.357 176.870 -0.237 0.000 1.023 95 L CA -0.051 54.591 54.840 -0.331 0.000 0.812 95 L CB 0.893 42.807 42.059 -0.242 0.000 1.223 95 L HN 0.704 nan 8.230 nan 0.000 0.421 96 H N 3.052 122.045 119.070 -0.130 0.000 2.990 96 H HA 0.680 5.236 4.556 -0.000 0.000 0.343 96 H C -1.434 173.838 175.328 -0.094 0.000 1.270 96 H CA -1.274 54.709 56.048 -0.109 0.000 1.118 96 H CB 0.729 30.449 29.762 -0.069 0.000 1.861 96 H HN 0.475 nan 8.280 nan 0.000 0.544 97 I N 1.405 122.071 120.570 0.160 0.000 2.406 97 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 97 I C -0.942 175.260 176.117 0.142 0.000 0.999 97 I CA -0.513 60.855 61.300 0.113 0.000 1.124 97 I CB 1.306 39.325 38.000 0.031 0.000 1.289 97 I HN 0.664 nan 8.210 nan 0.000 0.441 98 H N 5.469 124.552 119.070 0.021 0.000 2.689 98 H HA 0.299 4.854 4.556 -0.001 0.000 0.346 98 H C -0.672 174.648 175.328 -0.014 0.000 1.037 98 H CA -0.647 55.374 56.048 -0.045 0.000 1.234 98 H CB 1.232 30.921 29.762 -0.121 0.000 1.572 98 H HN 0.553 nan 8.280 nan 0.000 0.524 99 Q N 3.637 123.187 119.800 -0.418 0.000 2.434 99 Q HA -0.232 4.108 4.340 -0.000 0.000 0.299 99 Q C 0.910 176.832 176.000 -0.130 0.000 1.286 99 Q CA 1.156 56.775 55.803 -0.307 0.000 0.872 99 Q CB -1.465 27.018 28.738 -0.425 0.000 1.193 99 Q HN 1.265 nan 8.270 nan 0.000 0.466 100 G N -0.646 108.122 108.800 -0.052 0.000 2.155 100 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 100 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 100 G C -0.113 174.798 174.900 0.019 0.000 0.983 100 G CA 0.733 45.834 45.100 0.001 0.000 0.676 100 G HN 0.305 nan 8.290 nan 0.000 0.528 101 K N -0.462 119.947 120.400 0.015 0.000 2.345 101 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 101 K C -0.283 176.363 176.600 0.076 0.000 0.934 101 K CA -1.075 55.236 56.287 0.039 0.000 0.801 101 K CB 2.249 34.759 32.500 0.017 0.000 1.137 101 K HN 0.150 nan 8.250 nan 0.000 0.424 102 I N 1.706 122.321 120.570 0.074 0.000 2.519 102 I HA 0.475 4.644 4.170 -0.000 0.000 0.287 102 I C 0.082 176.234 176.117 0.058 0.000 1.047 102 I CA 0.819 62.141 61.300 0.036 0.000 1.381 102 I CB 0.853 38.872 38.000 0.032 0.000 1.417 102 I HN 0.710 nan 8.210 nan 0.000 0.540 103 G N 5.313 114.111 108.800 -0.004 0.000 2.623 103 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 103 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 103 G C -2.112 172.580 174.900 -0.347 0.000 1.437 103 G CA -0.569 44.504 45.100 -0.046 0.000 0.798 103 G HN 0.519 nan 8.290 nan 0.000 0.488 104 V N 0.358 120.093 119.914 -0.299 0.000 2.656 104 V HA 0.675 4.795 4.120 -0.000 0.000 0.307 104 V C -0.280 175.667 176.094 -0.245 0.000 1.051 104 V CA -0.833 61.199 62.300 -0.447 0.000 0.893 104 V CB 1.969 33.433 31.823 -0.599 0.000 0.999 104 V HN 0.765 nan 8.190 nan 0.000 0.426 105 K N 4.096 124.383 120.400 -0.189 0.000 2.324 105 K HA 0.779 5.099 4.320 -0.000 0.000 0.253 105 K C -1.607 175.050 176.600 0.096 0.000 0.932 105 K CA -0.487 55.825 56.287 0.042 0.000 0.799 105 K CB 1.988 34.630 32.500 0.237 0.000 1.154 105 K HN 0.612 nan 8.250 nan 0.000 0.425 106 F N 0.565 120.383 119.950 -0.221 0.000 2.686 106 F HA 0.571 5.098 4.527 -0.000 0.000 0.311 106 F C -1.610 173.792 175.800 -0.664 0.000 1.128 106 F CA -1.002 56.648 58.000 -0.584 0.000 0.946 106 F CB 1.583 40.317 39.000 -0.444 0.000 1.336 106 F HN 0.339 nan 8.300 nan 0.000 0.457 107 N N 1.238 119.447 118.700 -0.820 0.000 2.478 107 N HA 0.418 5.157 4.740 -0.000 0.000 0.291 107 N C -0.736 174.565 175.510 -0.348 0.000 1.090 107 N CA -0.324 52.385 53.050 -0.568 0.000 0.911 107 N CB 2.471 40.602 38.487 -0.592 0.000 1.546 107 N HN 0.991 nan 8.380 nan 0.000 0.500 108 V N 0.790 120.631 119.914 -0.122 0.000 3.346 108 V HA 0.643 4.762 4.120 -0.000 0.000 0.309 108 V C 0.923 177.018 176.094 0.001 0.000 1.457 108 V CA 0.854 63.124 62.300 -0.050 0.000 1.069 108 V CB 0.362 32.207 31.823 0.037 0.000 0.944 108 V HN 0.779 nan 8.190 nan 0.000 0.449 109 G N 0.629 109.414 108.800 -0.025 0.000 3.382 109 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 109 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 109 G C 0.677 175.570 174.900 -0.012 0.000 1.025 109 G CA 0.748 45.847 45.100 -0.001 0.000 0.869 109 G HN 0.628 nan 8.290 nan 0.000 0.458 110 T N -0.167 114.372 114.554 -0.025 0.000 3.397 110 T HA 0.434 4.784 4.350 -0.000 0.000 0.197 110 T C 0.322 174.989 174.700 -0.055 0.000 0.837 110 T CA 1.033 63.116 62.100 -0.029 0.000 2.001 110 T CB 0.110 68.966 68.868 -0.020 0.000 1.845 110 T HN 0.105 nan 8.240 nan 0.000 0.444 111 D N 1.274 121.622 120.400 -0.088 0.000 2.442 111 D HA 0.380 5.020 4.640 -0.000 0.000 0.254 111 D C -0.784 175.401 176.300 -0.191 0.000 1.069 111 D CA -0.628 53.306 54.000 -0.109 0.000 1.017 111 D CB 0.591 41.333 40.800 -0.096 0.000 1.172 111 D HN 0.291 nan 8.370 nan 0.000 0.561 112 D N 0.847 121.151 120.400 -0.161 0.000 2.339 112 D HA 0.200 4.839 4.640 -0.000 0.000 0.256 112 D C -0.012 176.106 176.300 -0.304 0.000 1.214 112 D CA 0.241 54.114 54.000 -0.212 0.000 0.877 112 D CB 0.835 41.602 40.800 -0.054 0.000 1.111 112 D HN 0.177 nan 8.370 nan 0.000 0.478 113 I N 1.878 122.094 120.570 -0.591 0.000 2.354 113 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 113 I C 0.240 176.113 176.117 -0.407 0.000 0.989 113 I CA -0.560 60.389 61.300 -0.585 0.000 1.188 113 I CB 1.660 39.088 38.000 -0.953 0.000 1.342 113 I HN 0.273 nan 8.210 nan 0.000 0.457 114 A N 7.807 130.532 122.820 -0.157 0.000 2.330 114 A HA 0.851 5.171 4.320 -0.000 0.000 0.327 114 A C -0.867 176.742 177.584 0.041 0.000 1.155 114 A CA -0.539 51.483 52.037 -0.026 0.000 0.803 114 A CB 1.254 20.265 19.000 0.019 0.000 1.208 114 A HN 0.750 nan 8.150 nan 0.000 0.477 115 I N 0.878 121.505 120.570 0.096 0.000 2.686 115 I HA 0.675 4.845 4.170 -0.000 0.000 0.295 115 I C -1.043 175.136 176.117 0.104 0.000 1.114 115 I CA -0.376 60.995 61.300 0.118 0.000 1.038 115 I CB 1.993 40.103 38.000 0.183 0.000 1.238 115 I HN 0.878 nan 8.210 nan 0.000 0.420 116 E N 4.607 124.865 120.200 0.096 0.000 2.366 116 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 116 E C -1.658 174.990 176.600 0.080 0.000 0.923 116 E CA -0.649 55.805 56.400 0.090 0.000 0.761 116 E CB 1.875 31.631 29.700 0.094 0.000 1.231 116 E HN 0.524 nan 8.360 nan 0.000 0.443 117 E N 1.889 122.137 120.200 0.080 0.000 1.936 117 E HA 0.222 4.571 4.350 -0.000 0.000 0.267 117 E C -0.584 176.023 176.600 0.012 0.000 1.076 117 E CA 0.100 56.536 56.400 0.061 0.000 0.870 117 E CB 0.520 30.285 29.700 0.110 0.000 1.093 117 E HN 0.449 nan 8.360 nan 0.000 0.411 118 S N 3.698 119.395 115.700 -0.006 0.000 2.453 118 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 118 S C 0.977 175.528 174.600 -0.082 0.000 1.005 118 S CA 0.421 58.603 58.200 -0.030 0.000 0.949 118 S CB -0.005 63.184 63.200 -0.018 0.000 0.774 118 S HN 0.558 nan 8.310 nan 0.000 0.510 119 N N 1.429 120.050 118.700 -0.132 0.000 2.322 119 N HA 0.267 5.006 4.740 -0.000 0.000 0.194 119 N C -0.130 175.190 175.510 -0.316 0.000 1.126 119 N CA 0.202 53.133 53.050 -0.199 0.000 0.845 119 N CB 0.576 38.934 38.487 -0.215 0.000 0.976 119 N HN 0.264 nan 8.380 nan 0.000 0.475 120 A N 1.205 123.829 122.820 -0.325 0.000 2.497 120 A HA 0.400 4.719 4.320 -0.000 0.000 0.280 120 A C -0.075 177.378 177.584 -0.219 0.000 1.065 120 A CA -0.816 50.950 52.037 -0.451 0.000 0.781 120 A CB 0.354 18.680 19.000 -1.125 0.000 1.289 120 A HN 0.258 nan 8.150 nan 0.000 0.415 121 I N 0.848 121.342 120.570 -0.127 0.000 2.752 121 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 121 I C 0.498 176.610 176.117 -0.008 0.000 1.188 121 I CA -0.083 61.195 61.300 -0.037 0.000 1.427 121 I CB 0.428 38.423 38.000 -0.009 0.000 1.365 121 I HN 0.521 nan 8.210 nan 0.000 0.585 122 I N 1.842 122.436 120.570 0.040 0.000 4.081 122 I HA 0.239 4.409 4.170 -0.000 0.000 0.333 122 I C 0.630 176.894 176.117 0.245 0.000 1.413 122 I CA 0.067 61.368 61.300 0.001 0.000 1.110 122 I CB -0.757 37.287 38.000 0.073 0.000 1.082 122 I HN 0.698 nan 8.210 nan 0.000 0.402 123 N N 1.241 120.062 118.700 0.202 0.000 2.597 123 N HA -0.028 4.711 4.740 -0.000 0.000 0.269 123 N C 0.047 175.669 175.510 0.186 0.000 1.204 123 N CA 0.117 53.299 53.050 0.219 0.000 0.947 123 N CB -0.444 38.129 38.487 0.142 0.000 1.258 123 N HN 0.489 nan 8.380 nan 0.000 0.508 124 D N -1.667 118.870 120.400 0.228 0.000 2.328 124 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 124 D C 1.269 177.663 176.300 0.157 0.000 1.072 124 D CA 0.230 54.337 54.000 0.179 0.000 0.850 124 D CB -0.321 40.597 40.800 0.196 0.000 0.922 124 D HN 0.333 nan 8.370 nan 0.000 0.516 125 G N 0.004 108.910 108.800 0.177 0.000 2.179 125 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 125 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 125 G C 0.296 175.267 174.900 0.119 0.000 0.977 125 G CA 0.390 45.577 45.100 0.144 0.000 0.641 125 G HN 0.480 nan 8.290 nan 0.000 0.533 126 K N -0.928 119.521 120.400 0.083 0.000 2.168 126 K HA 0.581 4.901 4.320 -0.000 0.000 0.239 126 K C -0.245 176.188 176.600 -0.277 0.000 0.999 126 K CA -1.101 55.146 56.287 -0.065 0.000 0.900 126 K CB 1.097 33.531 32.500 -0.110 0.000 1.111 126 K HN 0.105 nan 8.250 nan 0.000 0.452 127 Y N 2.286 122.281 120.300 -0.508 0.000 2.442 127 Y HA 0.055 4.605 4.550 -0.000 0.000 0.330 127 Y C -0.421 174.877 175.900 -1.004 0.000 1.129 127 Y CA 0.495 58.200 58.100 -0.658 0.000 1.365 127 Y CB 0.360 38.485 38.460 -0.559 0.000 1.233 127 Y HN 0.439 nan 8.280 nan 0.000 0.529 128 H N 3.894 122.151 119.070 -1.354 0.000 2.928 128 H HA 0.560 5.116 4.556 -0.000 0.000 0.371 128 H C -1.280 173.262 175.328 -1.310 0.000 1.186 128 H CA -0.899 54.422 56.048 -1.212 0.000 1.134 128 H CB 1.652 30.840 29.762 -0.956 0.000 1.824 128 H HN 0.425 nan 8.280 nan 0.000 0.554 129 V N 1.675 121.240 119.914 -0.581 0.000 2.555 129 V HA 0.346 4.466 4.120 -0.000 0.000 0.302 129 V C -0.045 176.040 176.094 -0.015 0.000 1.038 129 V CA -0.821 61.321 62.300 -0.263 0.000 0.887 129 V CB 2.063 33.791 31.823 -0.157 0.000 0.991 129 V HN 0.436 nan 8.190 nan 0.000 0.434 130 V N 5.878 125.878 119.914 0.144 0.000 2.604 130 V HA 0.677 4.796 4.120 -0.000 0.000 0.305 130 V C -0.534 175.656 176.094 0.160 0.000 1.043 130 V CA -0.550 61.868 62.300 0.195 0.000 0.888 130 V CB 1.962 33.958 31.823 0.287 0.000 0.995 130 V HN 0.962 nan 8.190 nan 0.000 0.429 131 R N 5.557 126.145 120.500 0.147 0.000 2.476 131 R HA 0.515 4.854 4.340 -0.000 0.000 0.305 131 R C -1.730 174.683 176.300 0.188 0.000 0.965 131 R CA -0.400 55.784 56.100 0.141 0.000 0.867 131 R CB 2.345 32.685 30.300 0.067 0.000 1.176 131 R HN 0.675 nan 8.270 nan 0.000 0.447 132 F N 2.261 122.243 119.950 0.052 0.000 2.507 132 F HA 0.511 5.038 4.527 -0.000 0.000 0.325 132 F C -0.560 175.249 175.800 0.015 0.000 1.116 132 F CA -0.308 57.710 58.000 0.029 0.000 0.930 132 F CB 1.939 40.956 39.000 0.028 0.000 1.146 132 F HN 0.512 nan 8.300 nan 0.000 0.447 133 T N 3.611 117.654 114.554 -0.851 0.000 2.907 133 T HA 0.588 4.937 4.350 -0.000 0.000 0.292 133 T C -1.160 172.889 174.700 -1.086 0.000 1.043 133 T CA -1.005 60.674 62.100 -0.701 0.000 1.003 133 T CB 2.058 70.729 68.868 -0.328 0.000 1.084 133 T HN 0.911 nan 8.240 nan 0.000 0.483 134 R N 0.813 120.914 120.500 -0.664 0.000 2.561 134 R HA 0.626 4.966 4.340 -0.000 0.000 0.297 134 R C -1.320 174.823 176.300 -0.261 0.000 0.969 134 R CA -0.556 55.235 56.100 -0.515 0.000 0.879 134 R CB 1.893 31.897 30.300 -0.492 0.000 1.178 134 R HN 0.747 nan 8.270 nan 0.000 0.445 135 S N 3.190 118.775 115.700 -0.191 0.000 2.745 135 S HA 0.493 4.963 4.470 -0.000 0.000 0.283 135 S C 0.449 175.020 174.600 -0.047 0.000 1.170 135 S CA 0.442 58.584 58.200 -0.097 0.000 1.119 135 S CB 0.799 63.955 63.200 -0.075 0.000 1.035 135 S HN 1.064 nan 8.310 nan 0.000 0.483 136 G N 4.574 113.359 108.800 -0.024 0.000 2.629 136 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.313 136 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.313 136 G C 1.009 175.935 174.900 0.043 0.000 1.217 136 G CA 0.409 45.518 45.100 0.015 0.000 0.994 136 G HN 1.566 nan 8.290 nan 0.000 0.549 137 G N 0.675 109.517 108.800 0.069 0.000 2.712 137 G HA2 0.217 4.177 3.960 -0.000 0.000 0.212 137 G HA3 0.217 4.177 3.960 -0.000 0.000 0.212 137 G C 0.620 175.576 174.900 0.093 0.000 1.142 137 G CA 0.856 46.025 45.100 0.115 0.000 0.789 137 G HN 0.714 nan 8.290 nan 0.000 0.535 138 N N 1.144 119.847 118.700 0.004 0.000 2.530 138 N HA 0.525 5.265 4.740 -0.000 0.000 0.273 138 N C -0.050 175.350 175.510 -0.184 0.000 1.173 138 N CA 0.196 53.158 53.050 -0.146 0.000 0.967 138 N CB 1.702 40.084 38.487 -0.175 0.000 1.109 138 N HN 0.217 nan 8.380 nan 0.000 0.453 139 A N 0.665 123.344 122.820 -0.235 0.000 2.485 139 A HA 0.846 5.165 4.320 -0.000 0.000 0.292 139 A C -0.508 176.908 177.584 -0.280 0.000 1.147 139 A CA -0.518 51.371 52.037 -0.245 0.000 0.750 139 A CB 1.615 20.665 19.000 0.082 0.000 1.331 139 A HN 0.469 nan 8.150 nan 0.000 0.419 140 T N 0.230 114.587 114.554 -0.329 0.000 2.993 140 T HA 0.587 4.937 4.350 -0.000 0.000 0.312 140 T C -1.844 172.799 174.700 -0.094 0.000 1.115 140 T CA -0.173 61.806 62.100 -0.202 0.000 1.027 140 T CB 1.193 69.922 68.868 -0.231 0.000 1.116 140 T HN 0.866 nan 8.240 nan 0.000 0.464 141 L N 2.810 124.060 121.223 0.045 0.000 2.455 141 L HA 0.686 5.025 4.340 -0.000 0.000 0.264 141 L C -1.335 175.604 176.870 0.115 0.000 0.968 141 L CA -0.188 54.739 54.840 0.144 0.000 0.827 141 L CB 2.168 44.353 42.059 0.211 0.000 1.317 141 L HN 0.616 nan 8.230 nan 0.000 0.407 142 Q N 3.005 122.881 119.800 0.127 0.000 2.284 142 Q HA 0.651 4.991 4.340 -0.000 0.000 0.269 142 Q C -2.067 174.017 176.000 0.139 0.000 1.026 142 Q CA -0.646 55.231 55.803 0.124 0.000 0.831 142 Q CB 2.809 31.593 28.738 0.076 0.000 1.322 142 Q HN 0.538 nan 8.270 nan 0.000 0.419 143 V N 4.290 124.316 119.914 0.186 0.000 2.495 143 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 143 V C 0.124 176.175 176.094 -0.071 0.000 1.031 143 V CA -0.262 62.136 62.300 0.163 0.000 0.871 143 V CB 1.642 33.696 31.823 0.384 0.000 0.988 143 V HN 1.003 nan 8.190 nan 0.000 0.432 144 D N 3.700 123.962 120.400 -0.230 0.000 3.899 144 D HA -0.256 4.383 4.640 -0.000 0.000 0.146 144 D C 1.019 177.136 176.300 -0.305 0.000 0.820 144 D CA 2.178 55.941 54.000 -0.396 0.000 1.056 144 D CB -0.918 39.409 40.800 -0.789 0.000 0.474 144 D HN 0.879 nan 8.370 nan 0.000 0.457 145 S N -1.416 114.025 115.700 -0.431 0.000 2.809 145 S HA 0.256 4.726 4.470 -0.000 0.000 0.248 145 S C -0.085 174.445 174.600 -0.116 0.000 1.071 145 S CA -0.848 57.227 58.200 -0.208 0.000 1.059 145 S CB 0.103 63.209 63.200 -0.157 0.000 0.923 145 S HN 0.361 nan 8.310 nan 0.000 0.516 146 W N 3.087 124.399 121.300 0.020 0.000 2.112 146 W HA 0.345 5.005 4.660 0.000 0.000 0.349 146 W C -2.573 173.958 176.519 0.020 0.000 1.289 146 W CA -2.388 54.968 57.345 0.019 0.000 1.256 146 W CB -0.751 28.719 29.460 0.017 0.000 1.148 146 W HN 0.112 nan 8.180 nan 0.000 0.590 147 P HA -0.029 nan 4.420 nan 0.000 0.266 147 P C -0.242 177.138 177.300 0.134 0.000 1.195 147 P CA -0.048 63.140 63.100 0.147 0.000 0.768 147 P CB 0.314 32.083 31.700 0.114 0.000 0.838 148 V N 4.228 124.199 119.914 0.095 0.000 2.763 148 V HA 0.003 4.122 4.120 -0.000 0.000 0.306 148 V C 0.798 176.939 176.094 0.079 0.000 1.059 148 V CA 0.420 62.768 62.300 0.080 0.000 1.138 148 V CB -0.266 31.589 31.823 0.052 0.000 0.940 148 V HN 0.324 nan 8.190 nan 0.000 0.489 149 I N 4.139 124.754 120.570 0.076 0.000 2.359 149 I HA 0.446 4.615 4.170 -0.000 0.000 0.294 149 I C 0.143 176.281 176.117 0.036 0.000 0.987 149 I CA -0.115 61.225 61.300 0.066 0.000 1.225 149 I CB 1.207 39.252 38.000 0.075 0.000 1.366 149 I HN 0.641 nan 8.210 nan 0.000 0.466 150 E N 5.811 126.031 120.200 0.033 0.000 2.224 150 E HA 0.474 4.824 4.350 -0.000 0.000 0.265 150 E C -0.893 175.650 176.600 -0.095 0.000 0.878 150 E CA -0.917 55.454 56.400 -0.049 0.000 0.759 150 E CB 2.593 32.365 29.700 0.119 0.000 1.164 150 E HN 0.392 nan 8.360 nan 0.000 0.414 151 R N 3.203 123.536 120.500 -0.278 0.000 2.393 151 R HA 0.357 4.697 4.340 -0.000 0.000 0.315 151 R C -1.515 174.528 176.300 -0.429 0.000 0.952 151 R CA -0.571 55.422 56.100 -0.179 0.000 0.842 151 R CB 0.801 31.076 30.300 -0.041 0.000 1.163 151 R HN 0.474 nan 8.270 nan 0.000 0.450 152 Y N 4.221 124.544 120.300 0.038 0.000 2.364 152 Y HA 0.404 4.953 4.550 -0.001 0.000 0.340 152 Y C -1.544 174.373 175.900 0.028 0.000 0.975 152 Y CA -2.157 55.962 58.100 0.032 0.000 1.089 152 Y CB 1.151 39.623 38.460 0.020 0.000 1.192 152 Y HN 0.518 nan 8.280 nan 0.000 0.454 153 P HA 0.562 nan 4.420 nan 0.000 0.278 153 P C -1.129 176.223 177.300 0.086 0.000 1.266 153 P CA -0.594 62.558 63.100 0.087 0.000 0.807 153 P CB 1.388 33.124 31.700 0.059 0.000 1.094 154 A N -0.089 122.764 122.820 0.054 0.000 2.312 154 A HA 0.738 5.057 4.320 -0.000 0.000 0.328 154 A C 0.472 178.075 177.584 0.031 0.000 1.158 154 A CA 0.109 52.170 52.037 0.041 0.000 0.821 154 A CB 0.226 19.244 19.000 0.030 0.000 1.170 154 A HN 0.983 nan 8.150 nan 0.000 0.490 155 G N -1.033 107.784 108.800 0.027 0.000 2.760 155 G HA2 0.391 4.351 3.960 -0.000 0.000 0.246 155 G HA3 0.391 4.351 3.960 -0.000 0.000 0.246 155 G C 0.166 175.080 174.900 0.024 0.000 1.359 155 G CA 0.229 45.342 45.100 0.021 0.000 0.861 155 G HN 2.178 nan 8.290 nan 0.000 0.541 156 R N 0.094 120.605 120.500 0.019 0.000 2.585 156 R HA 0.535 4.875 4.340 -0.000 0.000 0.275 156 R C 0.383 176.696 176.300 0.022 0.000 1.018 156 R CA 1.003 57.115 56.100 0.019 0.000 1.072 156 R CB 0.075 30.384 30.300 0.015 0.000 0.953 156 R HN 0.904 nan 8.270 nan 0.000 0.419 157 Q N 1.799 121.615 119.800 0.027 0.000 2.305 157 Q HA 0.386 4.726 4.340 -0.000 0.000 0.271 157 Q C -0.630 175.390 176.000 0.032 0.000 1.046 157 Q CA -0.802 55.019 55.803 0.032 0.000 0.798 157 Q CB 1.991 30.756 28.738 0.045 0.000 1.286 157 Q HN 0.654 nan 8.270 nan 0.000 0.435 158 L N 1.624 122.866 121.223 0.031 0.000 2.456 158 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 158 L C 1.364 178.264 176.870 0.049 0.000 1.189 158 L CA 0.435 55.296 54.840 0.035 0.000 0.846 158 L CB 0.438 42.515 42.059 0.031 0.000 1.111 158 L HN 0.813 nan 8.230 nan 0.000 0.475 159 T N -1.390 113.193 114.554 0.048 0.000 3.043 159 T HA 0.369 4.719 4.350 -0.000 0.000 0.272 159 T C 0.324 175.061 174.700 0.061 0.000 0.990 159 T CA -0.222 61.910 62.100 0.052 0.000 0.897 159 T CB 0.074 68.964 68.868 0.037 0.000 1.111 159 T HN 0.255 nan 8.240 nan 0.000 0.529 160 I N 2.244 122.856 120.570 0.071 0.000 2.377 160 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 160 I C -0.728 175.494 176.117 0.174 0.000 0.987 160 I CA -1.253 60.103 61.300 0.093 0.000 1.185 160 I CB 1.514 39.549 38.000 0.059 0.000 1.341 160 I HN 0.066 nan 8.210 nan 0.000 0.455 161 F N 6.683 126.629 119.950 -0.007 0.000 2.406 161 F HA 0.350 4.877 4.527 -0.000 0.000 0.358 161 F C 0.046 175.834 175.800 -0.022 0.000 1.161 161 F CA -1.479 56.522 58.000 0.001 0.000 1.185 161 F CB -0.612 38.396 39.000 0.012 0.000 1.421 161 F HN 0.426 nan 8.300 nan 0.000 0.576 162 N N 2.829 121.671 118.700 0.236 0.000 2.483 162 N HA 0.095 4.835 4.740 -0.000 0.000 0.264 162 N C 0.425 175.897 175.510 -0.063 0.000 1.197 162 N CA 0.444 53.522 53.050 0.047 0.000 0.927 162 N CB 0.575 39.102 38.487 0.066 0.000 1.065 162 N HN 0.552 nan 8.380 nan 0.000 0.461 163 S N 0.676 116.279 115.700 -0.162 0.000 3.608 163 S HA -0.244 4.226 4.470 -0.000 0.000 0.382 163 S C -0.511 173.949 174.600 -0.233 0.000 0.945 163 S CA 0.109 58.202 58.200 -0.178 0.000 1.256 163 S CB -1.313 61.842 63.200 -0.074 0.000 0.913 163 S HN 0.579 nan 8.310 nan 0.000 0.518 164 Q N 1.091 120.605 119.800 -0.476 0.000 2.271 164 Q HA 0.464 4.804 4.340 -0.000 0.000 0.273 164 Q C 1.187 177.028 176.000 -0.265 0.000 1.051 164 Q CA 0.510 55.996 55.803 -0.528 0.000 0.901 164 Q CB 0.885 29.051 28.738 -0.954 0.000 1.174 164 Q HN 0.635 nan 8.270 nan 0.000 0.385 165 A N 2.761 125.653 122.820 0.120 0.000 2.013 165 A HA 0.139 4.459 4.320 -0.000 0.000 0.204 165 A C 0.642 178.503 177.584 0.463 0.000 1.262 165 A CA 0.855 53.060 52.037 0.281 0.000 0.800 165 A CB 0.651 19.729 19.000 0.131 0.000 0.909 165 A HN 0.704 nan 8.150 nan 0.000 0.472 166 T N -2.382 112.413 114.554 0.401 0.000 2.883 166 T HA 0.710 5.060 4.350 -0.000 0.000 0.301 166 T C -0.993 173.826 174.700 0.199 0.000 1.158 166 T CA -0.463 61.762 62.100 0.209 0.000 1.007 166 T CB 1.480 70.402 68.868 0.090 0.000 1.186 166 T HN 0.137 nan 8.240 nan 0.000 0.499 167 I N 1.844 122.437 120.570 0.038 0.000 2.439 167 I HA 0.432 4.602 4.170 -0.000 0.000 0.283 167 I C -0.789 175.316 176.117 -0.020 0.000 1.023 167 I CA -0.880 60.408 61.300 -0.019 0.000 1.100 167 I CB 1.455 39.382 38.000 -0.123 0.000 1.238 167 I HN 0.544 nan 8.210 nan 0.000 0.445 168 I N 7.190 127.751 120.570 -0.014 0.000 2.354 168 I HA 0.434 4.603 4.170 -0.000 0.000 0.292 168 I C -0.441 175.657 176.117 -0.033 0.000 0.989 168 I CA -0.450 60.842 61.300 -0.012 0.000 1.188 168 I CB 1.565 39.566 38.000 0.002 0.000 1.342 168 I HN 0.394 nan 8.210 nan 0.000 0.457 169 I N 5.177 125.737 120.570 -0.017 0.000 2.406 169 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 169 I C 0.779 176.891 176.117 -0.009 0.000 0.999 169 I CA 0.014 61.288 61.300 -0.045 0.000 1.124 169 I CB 1.789 39.788 38.000 -0.002 0.000 1.289 169 I HN 0.846 nan 8.210 nan 0.000 0.441 170 G N 3.440 112.125 108.800 -0.192 0.000 2.229 170 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.189 170 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.189 170 G C 1.001 175.881 174.900 -0.033 0.000 1.000 170 G CA -0.183 44.787 45.100 -0.216 0.000 0.663 170 G HN 1.418 nan 8.290 nan 0.000 0.493 171 G N 0.261 109.044 108.800 -0.030 0.000 2.220 171 G HA2 -0.402 3.557 3.960 -0.000 0.000 0.269 171 G HA3 -0.402 3.557 3.960 -0.000 0.000 0.269 171 G C 1.186 176.098 174.900 0.020 0.000 0.977 171 G CA 1.661 46.758 45.100 -0.004 0.000 0.634 171 G HN 1.065 nan 8.290 nan 0.000 0.539 172 K N 0.391 120.819 120.400 0.046 0.000 2.103 172 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 172 K C 2.132 178.746 176.600 0.024 0.000 1.048 172 K CA 1.741 58.057 56.287 0.048 0.000 0.930 172 K CB -0.158 32.386 32.500 0.074 0.000 0.716 172 K HN 0.568 nan 8.250 nan 0.000 0.444 173 E N -0.082 120.128 120.200 0.016 0.000 2.274 173 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 173 E C 1.009 177.602 176.600 -0.011 0.000 0.996 173 E CA 0.690 57.092 56.400 0.003 0.000 0.840 173 E CB 0.322 30.023 29.700 0.003 0.000 0.772 173 E HN 0.272 nan 8.360 nan 0.000 0.491 174 Q N -1.017 118.773 119.800 -0.017 0.000 2.320 174 Q HA 0.196 4.536 4.340 -0.000 0.000 0.201 174 Q C 0.729 176.710 176.000 -0.031 0.000 0.910 174 Q CA 0.579 56.361 55.803 -0.036 0.000 0.946 174 Q CB 0.972 29.679 28.738 -0.051 0.000 1.062 174 Q HN 0.310 nan 8.270 nan 0.000 0.503 175 G N 0.811 109.602 108.800 -0.015 0.000 2.198 175 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.260 175 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.260 175 G C -0.027 174.868 174.900 -0.009 0.000 1.025 175 G CA 0.128 45.222 45.100 -0.011 0.000 0.769 175 G HN 0.389 nan 8.290 nan 0.000 0.507 176 Q N -0.187 119.612 119.800 -0.002 0.000 3.180 176 Q HA 0.186 4.526 4.340 -0.000 0.000 0.317 176 Q C -2.675 173.342 176.000 0.028 0.000 0.824 176 Q CA -1.539 54.267 55.803 0.005 0.000 0.926 176 Q CB 2.319 31.051 28.738 -0.009 0.000 1.487 176 Q HN 0.378 nan 8.270 nan 0.000 0.389 177 P HA -0.078 nan 4.420 nan 0.000 0.267 177 P C -0.439 176.907 177.300 0.076 0.000 1.205 177 P CA 0.037 63.175 63.100 0.063 0.000 0.765 177 P CB 0.381 32.118 31.700 0.061 0.000 0.828 178 F N 3.603 123.497 119.950 -0.094 0.000 2.471 178 F HA 0.167 4.693 4.527 -0.000 0.000 0.353 178 F C 0.376 176.156 175.800 -0.032 0.000 1.113 178 F CA 0.455 58.373 58.000 -0.136 0.000 1.262 178 F CB 0.734 39.523 39.000 -0.351 0.000 1.146 178 F HN 0.285 nan 8.300 nan 0.000 0.578 179 Q N 4.141 123.406 119.800 -0.892 0.000 2.304 179 Q HA 0.597 4.937 4.340 -0.000 0.000 0.270 179 Q C -0.186 175.231 176.000 -0.972 0.000 1.035 179 Q CA -0.430 55.007 55.803 -0.610 0.000 0.781 179 Q CB 2.017 30.597 28.738 -0.264 0.000 1.261 179 Q HN 1.091 nan 8.270 nan 0.000 0.444 180 G N 1.865 110.397 108.800 -0.446 0.000 2.236 180 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.231 180 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.231 180 G C -1.575 173.563 174.900 0.397 0.000 1.334 180 G CA -0.831 44.204 45.100 -0.109 0.000 1.137 180 G HN 0.440 nan 8.290 nan 0.000 0.482 181 Q N -0.322 119.858 119.800 0.633 0.000 2.353 181 Q HA 0.733 5.072 4.340 -0.000 0.000 0.268 181 Q C -0.945 175.437 176.000 0.637 0.000 1.045 181 Q CA -0.604 55.514 55.803 0.525 0.000 0.811 181 Q CB 2.155 30.994 28.738 0.169 0.000 1.305 181 Q HN 0.503 nan 8.270 nan 0.000 0.447 182 L N 1.657 123.173 121.223 0.489 0.000 2.365 182 L HA 0.727 5.066 4.340 -0.000 0.000 0.273 182 L C -0.518 176.567 176.870 0.358 0.000 1.000 182 L CA -0.596 54.469 54.840 0.376 0.000 0.819 182 L CB 2.064 44.236 42.059 0.189 0.000 1.284 182 L HN 0.684 nan 8.230 nan 0.000 0.418 183 S N 0.216 116.162 115.700 0.411 0.000 2.570 183 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 183 S C 0.265 175.050 174.600 0.309 0.000 1.149 183 S CA -0.033 58.383 58.200 0.361 0.000 0.837 183 S CB 1.827 65.287 63.200 0.432 0.000 1.124 183 S HN 1.154 nan 8.310 nan 0.000 0.465 184 G N 0.627 109.572 108.800 0.242 0.000 2.390 184 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.299 184 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.299 184 G C -0.104 174.923 174.900 0.213 0.000 1.002 184 G CA 0.386 45.610 45.100 0.207 0.000 0.979 184 G HN 1.451 nan 8.290 nan 0.000 0.513 185 L N 0.576 121.917 121.223 0.196 0.000 2.534 185 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 185 L C 0.027 177.023 176.870 0.209 0.000 1.178 185 L CA -0.954 53.994 54.840 0.179 0.000 0.907 185 L CB -0.038 42.091 42.059 0.116 0.000 1.164 185 L HN 0.281 nan 8.230 nan 0.000 0.482 186 Y N 5.978 126.346 120.300 0.114 0.000 2.341 186 Y HA 0.450 5.000 4.550 -0.001 0.000 0.338 186 Y C -1.615 174.398 175.900 0.190 0.000 0.965 186 Y CA -0.767 57.400 58.100 0.112 0.000 1.108 186 Y CB 1.170 39.679 38.460 0.081 0.000 1.180 186 Y HN 0.631 nan 8.280 nan 0.000 0.458 187 Y N 6.966 127.023 120.300 -0.405 0.000 2.373 187 Y HA 0.311 4.860 4.550 -0.000 0.000 0.327 187 Y C -0.537 175.151 175.900 -0.354 0.000 1.036 187 Y CA -1.452 56.520 58.100 -0.214 0.000 1.265 187 Y CB 0.381 38.813 38.460 -0.045 0.000 1.108 187 Y HN 0.843 nan 8.280 nan 0.000 0.471 188 N N 4.337 122.603 118.700 -0.723 0.000 2.705 188 N HA -0.214 4.526 4.740 -0.000 0.000 0.255 188 N C 1.057 176.299 175.510 -0.448 0.000 1.008 188 N CA 1.891 54.629 53.050 -0.521 0.000 0.742 188 N CB -1.112 37.011 38.487 -0.607 0.000 0.906 188 N HN 1.371 nan 8.380 nan 0.000 0.541 189 G N -1.894 106.455 108.800 -0.752 0.000 2.299 189 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 189 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 189 G C 0.040 174.690 174.900 -0.417 0.000 1.027 189 G CA 0.257 45.121 45.100 -0.393 0.000 0.619 189 G HN 0.404 nan 8.290 nan 0.000 0.513 190 L N 1.568 122.521 121.223 -0.450 0.000 2.281 190 L HA 0.359 4.698 4.340 -0.000 0.000 0.285 190 L C 0.479 177.180 176.870 -0.283 0.000 1.074 190 L CA -0.375 54.281 54.840 -0.307 0.000 0.817 190 L CB 1.030 42.910 42.059 -0.298 0.000 1.168 190 L HN 0.062 nan 8.230 nan 0.000 0.434 191 K N 3.580 123.895 120.400 -0.141 0.000 2.142 191 K HA 0.130 4.450 4.320 -0.000 0.000 0.250 191 K C 0.965 177.532 176.600 -0.055 0.000 1.148 191 K CA -0.289 55.981 56.287 -0.027 0.000 1.040 191 K CB 0.911 33.443 32.500 0.053 0.000 1.569 191 K HN 0.477 nan 8.250 nan 0.000 0.361 192 V N 2.182 122.044 119.914 -0.087 0.000 2.343 192 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 192 V C 2.083 178.160 176.094 -0.029 0.000 1.051 192 V CA 1.619 63.841 62.300 -0.129 0.000 1.036 192 V CB -0.539 31.187 31.823 -0.161 0.000 0.654 192 V HN 0.659 nan 8.190 nan 0.000 0.451 193 L N -0.030 121.228 121.223 0.058 0.000 2.141 193 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 193 L C 2.367 179.354 176.870 0.196 0.000 1.094 193 L CA 1.632 56.575 54.840 0.172 0.000 0.763 193 L CB -0.870 41.363 42.059 0.289 0.000 0.908 193 L HN 0.437 nan 8.230 nan 0.000 0.437 194 N N 0.143 118.912 118.700 0.115 0.000 2.120 194 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 194 N C 1.983 177.533 175.510 0.066 0.000 1.024 194 N CA 1.322 54.424 53.050 0.087 0.000 0.852 194 N CB -0.100 38.423 38.487 0.060 0.000 1.003 194 N HN 0.341 nan 8.380 nan 0.000 0.424 195 M N 0.717 120.334 119.600 0.028 0.000 2.117 195 M HA -0.105 4.374 4.480 -0.000 0.000 0.262 195 M C 2.361 178.688 176.300 0.044 0.000 1.065 195 M CA 1.205 56.513 55.300 0.013 0.000 1.114 195 M CB -0.235 32.336 32.600 -0.049 0.000 1.361 195 M HN 0.168 nan 8.290 nan 0.000 0.408 196 A N 0.071 122.925 122.820 0.057 0.000 2.067 196 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 196 A C 2.098 179.776 177.584 0.156 0.000 1.158 196 A CA 1.581 53.656 52.037 0.064 0.000 0.661 196 A CB -0.603 18.375 19.000 -0.038 0.000 0.801 196 A HN 0.499 nan 8.150 nan 0.000 0.452 197 A N -0.822 122.110 122.820 0.186 0.000 2.345 197 A HA 0.287 4.607 4.320 -0.000 0.000 0.225 197 A C 0.858 178.487 177.584 0.075 0.000 1.243 197 A CA 0.216 52.344 52.037 0.152 0.000 0.875 197 A CB -0.066 18.999 19.000 0.107 0.000 0.929 197 A HN 0.498 nan 8.150 nan 0.000 0.502 198 E N -0.251 119.988 120.200 0.065 0.000 2.995 198 E HA 0.097 4.447 4.350 -0.000 0.000 0.203 198 E C -0.425 176.196 176.600 0.035 0.000 0.980 198 E CA -0.571 55.853 56.400 0.040 0.000 1.172 198 E CB 0.042 29.762 29.700 0.033 0.000 1.088 198 E HN 0.377 nan 8.360 nan 0.000 0.463 199 N N 2.550 121.274 118.700 0.039 0.000 2.740 199 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 199 N C -0.989 174.536 175.510 0.025 0.000 1.062 199 N CA 0.580 53.648 53.050 0.029 0.000 0.704 199 N CB -0.788 37.712 38.487 0.021 0.000 0.968 199 N HN 0.379 nan 8.380 nan 0.000 0.547 200 D N -0.442 119.977 120.400 0.032 0.000 2.425 200 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 200 D C 1.256 177.568 176.300 0.020 0.000 1.147 200 D CA 0.705 54.727 54.000 0.037 0.000 0.879 200 D CB 0.953 41.790 40.800 0.062 0.000 1.179 200 D HN 0.437 nan 8.370 nan 0.000 0.456 201 A N 4.695 127.522 122.820 0.011 0.000 2.015 201 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 201 A C 1.439 178.996 177.584 -0.045 0.000 1.163 201 A CA 0.834 52.864 52.037 -0.012 0.000 0.646 201 A CB -0.049 18.945 19.000 -0.011 0.000 0.806 201 A HN 0.639 nan 8.150 nan 0.000 0.448 202 N N 0.068 118.730 118.700 -0.063 0.000 2.362 202 N HA 0.191 4.931 4.740 -0.000 0.000 0.211 202 N C -0.435 174.963 175.510 -0.186 0.000 1.170 202 N CA 0.390 53.322 53.050 -0.196 0.000 0.828 202 N CB 0.403 38.656 38.487 -0.391 0.000 1.034 202 N HN 0.411 nan 8.380 nan 0.000 0.475 203 I N 0.740 121.275 120.570 -0.060 0.000 2.465 203 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 203 I C -0.482 175.608 176.117 -0.044 0.000 1.014 203 I CA -0.827 60.454 61.300 -0.031 0.000 1.093 203 I CB 1.990 40.003 38.000 0.021 0.000 1.267 203 I HN -0.150 nan 8.210 nan 0.000 0.431 204 A N 7.632 130.420 122.820 -0.053 0.000 2.343 204 A HA 0.840 5.160 4.320 -0.000 0.000 0.316 204 A C -0.873 176.681 177.584 -0.051 0.000 1.104 204 A CA -0.466 51.544 52.037 -0.046 0.000 0.768 204 A CB 1.191 20.164 19.000 -0.044 0.000 1.213 204 A HN 0.653 nan 8.150 nan 0.000 0.456 205 I N 3.123 123.663 120.570 -0.050 0.000 2.389 205 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 205 I C -0.258 175.835 176.117 -0.040 0.000 0.999 205 I CA -0.851 60.409 61.300 -0.067 0.000 1.129 205 I CB 1.863 39.811 38.000 -0.087 0.000 1.288 205 I HN 0.565 nan 8.210 nan 0.000 0.444 206 V N 2.767 122.664 119.914 -0.029 0.000 3.074 206 V HA 1.063 5.182 4.120 -0.000 0.000 0.314 206 V C 0.321 176.413 176.094 -0.003 0.000 1.117 206 V CA 0.055 62.348 62.300 -0.012 0.000 1.014 206 V CB 1.145 32.968 31.823 -0.002 0.000 1.057 206 V HN 1.055 nan 8.190 nan 0.000 0.438 207 G N 2.126 110.928 108.800 0.003 0.000 2.593 207 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.237 207 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.237 207 G C -0.081 174.818 174.900 -0.001 0.000 1.312 207 G CA 0.409 45.517 45.100 0.014 0.000 0.896 207 G HN 1.603 nan 8.290 nan 0.000 0.574 208 N N 0.300 119.009 118.700 0.014 0.000 3.298 208 N HA 0.438 5.178 4.740 -0.000 0.000 0.292 208 N C -0.546 174.938 175.510 -0.044 0.000 1.271 208 N CA 0.623 53.675 53.050 0.002 0.000 1.184 208 N CB 0.346 38.852 38.487 0.030 0.000 1.452 208 N HN 1.089 nan 8.380 nan 0.000 0.534 209 V N 2.494 122.333 119.914 -0.125 0.000 2.709 209 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 209 V C -1.274 174.745 176.094 -0.126 0.000 1.062 209 V CA -0.839 61.271 62.300 -0.316 0.000 0.901 209 V CB 1.744 33.179 31.823 -0.646 0.000 1.003 209 V HN 0.564 nan 8.190 nan 0.000 0.425 210 R N 4.979 125.449 120.500 -0.051 0.000 2.668 210 R HA 0.612 4.952 4.340 -0.000 0.000 0.272 210 R C -1.796 174.470 176.300 -0.057 0.000 1.019 210 R CA -0.938 55.178 56.100 0.026 0.000 0.894 210 R CB 1.843 32.128 30.300 -0.026 0.000 1.228 210 R HN 0.653 nan 8.270 nan 0.000 0.460 211 L N 2.206 123.296 121.223 -0.223 0.000 2.456 211 L HA 0.343 4.683 4.340 -0.000 0.000 0.272 211 L C -0.937 175.717 176.870 -0.359 0.000 1.189 211 L CA 0.266 54.705 54.840 -0.668 0.000 0.846 211 L CB 1.292 43.057 42.059 -0.491 0.000 1.111 211 L HN 0.543 nan 8.230 nan 0.000 0.475 212 V N 3.989 123.685 119.914 -0.363 0.000 3.078 212 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 212 V C 0.439 176.430 176.094 -0.172 0.000 1.138 212 V CA -0.272 61.908 62.300 -0.201 0.000 1.007 212 V CB 1.660 33.393 31.823 -0.150 0.000 1.045 212 V HN 0.969 nan 8.190 nan 0.000 0.432 213 G N 0.000 108.732 108.800 -0.113 0.000 5.446 213 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 213 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 213 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925