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 1jjf_1_A DATA FIRST_RESID 30 DATA SEQUENCE SLPTMPPSGY DQVRNGVPRG QVVNISYFST ATNSTRPARV YLPPGYSKDK DATA SEQUENCE KYSVLYLLHG IGGSENDWFE GGGRANVIAD NLIAEGKIKP LIIVTPNTNA DATA SEQUENCE AGPGIADGYE NFTKDLLNSL IPYIESNYSV YTDREHRAIA GLSMGGGQSF DATA SEQUENCE NIGLTNLDKF AYIGPISAAP NTYPNERLFP DGGKAAREKL KLLFIACGTN DATA SEQUENCE DSLIGFGQRV HEYCVANNIN HVYWLIQGGG HDFNVWKPGL WNFLQMADEA DATA SEQUENCE GLTRD 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.552 174.600 -0.079 0.000 1.055 30 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 30 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 31 L N 1.410 122.556 121.223 -0.127 0.000 2.354 31 L HA 0.719 5.058 4.340 -0.001 0.000 0.264 31 L C -2.282 174.456 176.870 -0.221 0.000 1.008 31 L CA -2.112 52.602 54.840 -0.210 0.000 0.819 31 L CB 2.226 44.118 42.059 -0.277 0.000 1.339 31 L HN 0.656 nan 8.230 nan 0.000 0.420 32 P HA 0.291 nan 4.420 nan 0.000 0.276 32 P C -0.853 176.113 177.300 -0.557 0.000 1.244 32 P CA -0.168 62.556 63.100 -0.627 0.000 0.801 32 P CB 1.981 33.044 31.700 -1.062 0.000 1.006 33 T N -0.094 114.231 114.554 -0.383 0.000 2.792 33 T HA 0.457 4.806 4.350 -0.001 0.000 0.303 33 T C -0.904 173.859 174.700 0.104 0.000 1.310 33 T CA -0.628 61.446 62.100 -0.044 0.000 1.007 33 T CB 0.732 69.637 68.868 0.061 0.000 1.335 33 T HN 0.235 nan 8.240 nan 0.000 0.504 34 M N 4.186 123.879 119.600 0.155 0.000 2.219 34 M HA 0.397 4.876 4.480 -0.001 0.000 0.353 34 M C -2.018 174.077 176.300 -0.341 0.000 1.304 34 M CA -1.956 53.366 55.300 0.036 0.000 1.115 34 M CB 0.690 33.317 32.600 0.045 0.000 1.664 34 M HN 0.338 nan 8.290 nan 0.000 0.459 35 P HA 0.258 nan 4.420 nan 0.000 0.272 35 P C -2.742 174.082 177.300 -0.794 0.000 1.223 35 P CA -0.985 61.145 63.100 -1.616 0.000 0.784 35 P CB -0.412 29.692 31.700 -2.659 0.000 0.923 36 P HA 0.054 nan 4.420 nan 0.000 0.277 36 P C -0.050 177.228 177.300 -0.037 0.000 1.240 36 P CA -0.185 62.811 63.100 -0.172 0.000 0.798 36 P CB 0.419 32.090 31.700 -0.049 0.000 0.979 37 S N 0.224 115.933 115.700 0.014 0.000 2.552 37 S HA 0.310 4.779 4.470 -0.001 0.000 0.289 37 S C 1.303 175.954 174.600 0.085 0.000 1.304 37 S CA 0.436 58.677 58.200 0.068 0.000 1.063 37 S CB -0.499 62.720 63.200 0.031 0.000 0.848 37 S HN 1.045 nan 8.310 nan 0.000 0.499 38 G N 2.558 111.403 108.800 0.075 0.000 2.195 38 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.246 38 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.246 38 G C 0.422 175.336 174.900 0.024 0.000 0.984 38 G CA 0.619 45.733 45.100 0.024 0.000 0.633 38 G HN 1.453 nan 8.290 nan 0.000 0.525 39 Y N 1.430 121.699 120.300 -0.051 0.000 2.315 39 Y HA 0.089 4.638 4.550 -0.001 0.000 0.288 39 Y C 1.767 177.690 175.900 0.038 0.000 1.154 39 Y CA 1.606 59.694 58.100 -0.019 0.000 1.229 39 Y CB -0.068 38.245 38.460 -0.245 0.000 0.980 39 Y HN 0.318 nan 8.280 nan 0.000 0.540 40 D N -0.411 119.514 120.400 -0.792 0.000 2.462 40 D HA 0.093 4.733 4.640 -0.001 0.000 0.221 40 D C -0.363 175.772 176.300 -0.275 0.000 1.173 40 D CA -0.238 53.400 54.000 -0.604 0.000 0.831 40 D CB -0.294 39.952 40.800 -0.923 0.000 1.001 40 D HN 0.531 nan 8.370 nan 0.000 0.499 41 Q N 0.259 119.956 119.800 -0.170 0.000 2.306 41 Q HA 0.480 4.819 4.340 -0.001 0.000 0.265 41 Q C -0.437 175.543 176.000 -0.033 0.000 1.022 41 Q CA -1.160 54.591 55.803 -0.086 0.000 0.853 41 Q CB 3.130 31.829 28.738 -0.065 0.000 1.327 41 Q HN -0.072 nan 8.270 nan 0.000 0.449 42 V N 2.826 122.730 119.914 -0.017 0.000 2.529 42 V HA 0.033 4.152 4.120 -0.001 0.000 0.292 42 V C 0.229 176.331 176.094 0.013 0.000 1.028 42 V CA 0.463 62.767 62.300 0.007 0.000 1.074 42 V CB -0.102 31.727 31.823 0.009 0.000 0.958 42 V HN 0.588 nan 8.190 nan 0.000 0.481 43 R N 3.459 123.975 120.500 0.026 0.000 2.393 43 R HA 0.333 4.672 4.340 -0.001 0.000 0.310 43 R C -0.091 176.226 176.300 0.029 0.000 0.968 43 R CA -0.858 55.259 56.100 0.029 0.000 0.867 43 R CB 0.985 31.309 30.300 0.041 0.000 1.124 43 R HN 0.725 nan 8.270 nan 0.000 0.450 44 N N 0.957 119.671 118.700 0.024 0.000 2.447 44 N HA 0.049 4.788 4.740 -0.001 0.000 0.263 44 N C 0.932 176.458 175.510 0.026 0.000 1.226 44 N CA 1.738 54.801 53.050 0.023 0.000 0.906 44 N CB 0.722 39.220 38.487 0.018 0.000 1.060 44 N HN 0.775 nan 8.380 nan 0.000 0.468 45 G N 1.471 110.287 108.800 0.027 0.000 2.217 45 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.246 45 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.246 45 G C -0.225 174.696 174.900 0.034 0.000 0.990 45 G CA 0.232 45.349 45.100 0.028 0.000 0.627 45 G HN 0.630 nan 8.290 nan 0.000 0.522 46 V N 2.917 122.855 119.914 0.040 0.000 2.432 46 V HA 0.413 4.532 4.120 -0.001 0.000 0.271 46 V C -1.429 174.697 176.094 0.053 0.000 1.046 46 V CA -1.253 61.078 62.300 0.050 0.000 0.945 46 V CB 1.228 33.087 31.823 0.059 0.000 0.992 46 V HN 0.144 nan 8.190 nan 0.000 0.471 47 P HA 0.226 nan 4.420 nan 0.000 0.265 47 P C -0.581 176.761 177.300 0.070 0.000 1.193 47 P CA -0.138 62.994 63.100 0.053 0.000 0.765 47 P CB 0.447 32.178 31.700 0.052 0.000 0.823 48 R N 1.766 122.303 120.500 0.063 0.000 2.460 48 R HA 0.631 4.970 4.340 -0.001 0.000 0.303 48 R C 0.897 177.236 176.300 0.066 0.000 0.968 48 R CA -0.351 55.800 56.100 0.084 0.000 0.889 48 R CB 0.972 31.313 30.300 0.068 0.000 1.123 48 R HN 0.529 nan 8.270 nan 0.000 0.455 49 G N 1.003 109.872 108.800 0.115 0.000 2.580 49 G HA2 0.294 4.253 3.960 -0.001 0.000 0.278 49 G HA3 0.294 4.253 3.960 -0.001 0.000 0.278 49 G C -0.934 173.929 174.900 -0.062 0.000 1.212 49 G CA -0.613 44.444 45.100 -0.072 0.000 0.939 49 G HN 0.587 nan 8.290 nan 0.000 0.513 50 Q N -1.151 118.527 119.800 -0.204 0.000 2.312 50 Q HA 0.602 4.941 4.340 -0.001 0.000 0.263 50 Q C -1.366 174.524 176.000 -0.183 0.000 0.995 50 Q CA -0.919 54.801 55.803 -0.138 0.000 0.853 50 Q CB 2.464 31.130 28.738 -0.121 0.000 1.300 50 Q HN 0.194 nan 8.270 nan 0.000 0.448 51 V N 2.965 122.783 119.914 -0.159 0.000 2.347 51 V HA 0.397 4.516 4.120 -0.001 0.000 0.280 51 V C 0.056 176.027 176.094 -0.205 0.000 1.021 51 V CA -0.665 61.470 62.300 -0.275 0.000 0.847 51 V CB 1.169 32.689 31.823 -0.505 0.000 0.990 51 V HN 0.695 nan 8.190 nan 0.000 0.444 52 V N 2.550 122.361 119.914 -0.171 0.000 2.667 52 V HA 0.696 4.815 4.120 -0.001 0.000 0.308 52 V C -0.301 175.770 176.094 -0.038 0.000 1.048 52 V CA -0.933 61.319 62.300 -0.080 0.000 0.928 52 V CB 2.141 33.945 31.823 -0.032 0.000 1.004 52 V HN 0.711 nan 8.190 nan 0.000 0.444 53 N N 3.749 122.452 118.700 0.004 0.000 2.438 53 N HA 0.664 5.403 4.740 -0.001 0.000 0.282 53 N C -0.434 175.128 175.510 0.087 0.000 1.037 53 N CA -0.157 52.917 53.050 0.040 0.000 0.942 53 N CB 2.042 40.547 38.487 0.030 0.000 1.136 53 N HN 0.985 nan 8.380 nan 0.000 0.481 54 I N -1.950 118.692 120.570 0.120 0.000 3.108 54 I HA 0.725 4.895 4.170 -0.001 0.000 0.312 54 I C -0.339 175.843 176.117 0.108 0.000 1.095 54 I CA -0.976 60.418 61.300 0.158 0.000 1.000 54 I CB 2.337 40.499 38.000 0.271 0.000 1.229 54 I HN 0.405 nan 8.210 nan 0.000 0.454 55 S N 1.646 117.376 115.700 0.050 0.000 2.546 55 S HA 0.786 5.255 4.470 -0.001 0.000 0.274 55 S C -1.218 173.294 174.600 -0.146 0.000 1.121 55 S CA -0.628 57.555 58.200 -0.029 0.000 0.887 55 S CB 1.555 64.739 63.200 -0.026 0.000 1.094 55 S HN 1.004 nan 8.310 nan 0.000 0.474 56 Y N -0.117 120.009 120.300 -0.290 0.000 2.544 56 Y HA 0.793 5.342 4.550 -0.001 0.000 0.342 56 Y C -1.187 174.686 175.900 -0.045 0.000 1.062 56 Y CA -1.836 56.053 58.100 -0.352 0.000 1.023 56 Y CB 0.701 38.766 38.460 -0.660 0.000 1.308 56 Y HN 0.694 nan 8.280 nan 0.000 0.457 57 F N 2.846 122.796 119.950 0.001 0.000 2.456 57 F HA 0.548 5.074 4.527 -0.002 0.000 0.358 57 F C 0.035 175.874 175.800 0.064 0.000 1.095 57 F CA -0.050 57.938 58.000 -0.020 0.000 1.216 57 F CB 1.088 40.112 39.000 0.039 0.000 1.125 57 F HN 0.600 nan 8.300 nan 0.000 0.549 58 S N 3.713 118.902 115.700 -0.853 0.000 2.449 58 S HA 0.294 4.763 4.470 -0.001 0.000 0.310 58 S C 0.782 174.840 174.600 -0.903 0.000 1.096 58 S CA -0.052 57.788 58.200 -0.601 0.000 1.095 58 S CB 0.895 63.913 63.200 -0.304 0.000 1.007 58 S HN 0.849 nan 8.310 nan 0.000 0.474 59 T N 2.461 116.685 114.554 -0.551 0.000 3.085 59 T HA 0.142 4.491 4.350 -0.001 0.000 0.263 59 T C 1.718 176.310 174.700 -0.179 0.000 1.127 59 T CA 0.600 62.503 62.100 -0.329 0.000 1.103 59 T CB -0.166 68.648 68.868 -0.091 0.000 0.921 59 T HN 0.619 nan 8.240 nan 0.000 0.510 60 A N 2.150 124.871 122.820 -0.165 0.000 1.970 60 A HA 0.096 4.415 4.320 -0.001 0.000 0.216 60 A C 2.517 180.048 177.584 -0.087 0.000 1.170 60 A CA 1.525 53.507 52.037 -0.092 0.000 0.645 60 A CB -0.711 18.249 19.000 -0.067 0.000 0.816 60 A HN 0.663 nan 8.150 nan 0.000 0.447 61 T N -5.278 109.195 114.554 -0.135 0.000 2.975 61 T HA 0.128 4.478 4.350 -0.001 0.000 0.257 61 T C 0.426 175.068 174.700 -0.097 0.000 1.003 61 T CA 0.381 62.421 62.100 -0.101 0.000 0.932 61 T CB -0.194 68.614 68.868 -0.100 0.000 1.087 61 T HN 0.366 nan 8.240 nan 0.000 0.512 62 N N 2.072 120.670 118.700 -0.169 0.000 2.740 62 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 62 N C -0.312 175.252 175.510 0.089 0.000 1.062 62 N CA 1.294 54.328 53.050 -0.026 0.000 0.704 62 N CB -1.556 36.974 38.487 0.072 0.000 0.968 62 N HN 0.924 nan 8.380 nan 0.000 0.547 63 S N -3.049 112.627 115.700 -0.040 0.000 2.625 63 S HA 0.548 5.017 4.470 -0.001 0.000 0.271 63 S C -0.389 174.202 174.600 -0.014 0.000 1.161 63 S CA -0.742 57.486 58.200 0.046 0.000 0.820 63 S CB 2.209 65.397 63.200 -0.020 0.000 1.137 63 S HN -0.001 nan 8.310 nan 0.000 0.470 64 T N 2.414 116.976 114.554 0.013 0.000 2.780 64 T HA 0.495 4.844 4.350 -0.001 0.000 0.294 64 T C -0.205 174.361 174.700 -0.224 0.000 0.949 64 T CA -0.445 61.611 62.100 -0.073 0.000 1.074 64 T CB 0.084 68.946 68.868 -0.011 0.000 0.910 64 T HN 0.495 nan 8.240 nan 0.000 0.501 65 R N 3.784 123.987 120.500 -0.495 0.000 2.711 65 R HA 0.523 4.862 4.340 -0.001 0.000 0.284 65 R C -2.700 173.353 176.300 -0.411 0.000 0.968 65 R CA -2.162 53.635 56.100 -0.504 0.000 0.924 65 R CB 1.768 31.651 30.300 -0.694 0.000 1.162 65 R HN 0.399 nan 8.270 nan 0.000 0.465 66 P HA 0.503 nan 4.420 nan 0.000 0.285 66 P C -1.430 175.979 177.300 0.182 0.000 1.269 66 P CA -0.453 62.665 63.100 0.030 0.000 0.844 66 P CB 1.997 33.714 31.700 0.028 0.000 1.094 67 A N 1.743 124.690 122.820 0.211 0.000 2.601 67 A HA 0.684 5.003 4.320 -0.001 0.000 0.291 67 A C -1.140 176.556 177.584 0.187 0.000 1.075 67 A CA -0.800 51.388 52.037 0.252 0.000 0.671 67 A CB 1.431 20.625 19.000 0.323 0.000 1.277 67 A HN 0.485 nan 8.150 nan 0.000 0.417 68 R N -0.165 120.455 120.500 0.199 0.000 2.740 68 R HA 0.710 5.049 4.340 -0.001 0.000 0.282 68 R C -1.566 174.800 176.300 0.109 0.000 0.969 68 R CA -0.787 55.391 56.100 0.130 0.000 0.918 68 R CB 2.363 32.751 30.300 0.147 0.000 1.175 68 R HN 0.426 nan 8.270 nan 0.000 0.464 69 V N 2.943 122.841 119.914 -0.027 0.000 2.531 69 V HA 0.213 4.333 4.120 -0.001 0.000 0.301 69 V C -1.230 174.769 176.094 -0.159 0.000 1.034 69 V CA -0.920 61.309 62.300 -0.120 0.000 0.865 69 V CB 1.547 33.169 31.823 -0.335 0.000 0.995 69 V HN 0.654 nan 8.190 nan 0.000 0.424 70 Y N 6.134 126.326 120.300 -0.180 0.000 2.367 70 Y HA 0.668 5.217 4.550 -0.001 0.000 0.342 70 Y C -0.669 175.070 175.900 -0.268 0.000 0.979 70 Y CA -0.661 57.334 58.100 -0.176 0.000 1.161 70 Y CB 0.940 39.440 38.460 0.066 0.000 1.155 70 Y HN 0.541 nan 8.280 nan 0.000 0.503 71 L N 9.932 130.647 121.223 -0.846 0.000 2.272 71 L HA 0.456 4.795 4.340 -0.001 0.000 0.289 71 L C -2.096 174.157 176.870 -1.029 0.000 1.032 71 L CA -2.257 52.044 54.840 -0.900 0.000 0.810 71 L CB 1.456 43.059 42.059 -0.760 0.000 1.205 71 L HN 0.557 nan 8.230 nan 0.000 0.422 72 P HA 0.090 nan 4.420 nan 0.000 0.270 72 P C -2.603 174.561 177.300 -0.227 0.000 1.223 72 P CA -1.267 61.523 63.100 -0.517 0.000 0.785 72 P CB -0.309 31.288 31.700 -0.171 0.000 0.923 73 P HA -0.012 nan 4.420 nan 0.000 0.267 73 P C 0.901 178.223 177.300 0.036 0.000 1.205 73 P CA 1.078 64.174 63.100 -0.007 0.000 0.765 73 P CB -0.158 31.565 31.700 0.039 0.000 0.828 74 G N 2.219 111.045 108.800 0.043 0.000 2.176 74 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.253 74 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.253 74 G C -0.032 174.922 174.900 0.089 0.000 0.979 74 G CA -0.107 45.030 45.100 0.062 0.000 0.641 74 G HN 0.628 nan 8.290 nan 0.000 0.530 75 Y N 2.621 122.894 120.300 -0.045 0.000 2.944 75 Y HA 0.314 4.863 4.550 -0.001 0.000 0.340 75 Y C 0.682 176.607 175.900 0.041 0.000 1.275 75 Y CA 0.439 58.494 58.100 -0.076 0.000 1.590 75 Y CB 0.320 38.631 38.460 -0.249 0.000 1.218 75 Y HN 0.847 nan 8.280 nan 0.000 0.576 76 S N 4.616 119.967 115.700 -0.582 0.000 2.546 76 S HA 0.438 4.907 4.470 -0.001 0.000 0.274 76 S C -0.198 174.079 174.600 -0.538 0.000 1.121 76 S CA -1.139 56.781 58.200 -0.467 0.000 0.887 76 S CB 2.026 65.121 63.200 -0.176 0.000 1.094 76 S HN 0.718 nan 8.310 nan 0.000 0.474 77 K N 0.481 120.655 120.400 -0.376 0.000 2.525 77 K HA 0.050 4.369 4.320 -0.001 0.000 0.192 77 K C 0.032 176.541 176.600 -0.152 0.000 1.029 77 K CA 0.551 56.705 56.287 -0.223 0.000 1.029 77 K CB -0.104 32.322 32.500 -0.124 0.000 0.814 77 K HN 0.570 nan 8.250 nan 0.000 0.503 78 D N 0.908 121.214 120.400 -0.156 0.000 2.349 78 D HA -0.021 4.618 4.640 -0.001 0.000 0.215 78 D C 0.255 176.461 176.300 -0.156 0.000 1.016 78 D CA 0.677 54.600 54.000 -0.128 0.000 0.870 78 D CB 0.412 41.149 40.800 -0.104 0.000 0.917 78 D HN 0.097 nan 8.370 nan 0.000 0.524 79 K N 0.647 120.926 120.400 -0.202 0.000 2.435 79 K HA 0.340 4.659 4.320 -0.001 0.000 0.251 79 K C -0.853 175.512 176.600 -0.392 0.000 0.954 79 K CA -0.683 55.420 56.287 -0.307 0.000 0.820 79 K CB 2.190 34.460 32.500 -0.384 0.000 1.292 79 K HN -0.327 nan 8.250 nan 0.000 0.436 80 K N 2.206 122.293 120.400 -0.521 0.000 2.130 80 K HA 0.307 4.626 4.320 -0.001 0.000 0.268 80 K C -1.193 175.039 176.600 -0.614 0.000 0.983 80 K CA -0.604 55.312 56.287 -0.618 0.000 0.893 80 K CB 0.966 32.764 32.500 -1.169 0.000 1.066 80 K HN 0.357 nan 8.250 nan 0.000 0.450 81 Y N -0.372 119.849 120.300 -0.132 0.000 2.562 81 Y HA 0.266 4.815 4.550 -0.001 0.000 0.343 81 Y C 0.450 176.464 175.900 0.189 0.000 1.025 81 Y CA -0.807 57.344 58.100 0.085 0.000 1.082 81 Y CB 2.010 40.537 38.460 0.111 0.000 1.264 81 Y HN 0.485 nan 8.280 nan 0.000 0.478 82 S N 0.568 116.511 115.700 0.404 0.000 2.632 82 S HA 0.661 5.130 4.470 -0.001 0.000 0.267 82 S C -0.815 173.913 174.600 0.213 0.000 1.276 82 S CA -0.692 57.709 58.200 0.335 0.000 0.998 82 S CB 1.040 64.400 63.200 0.266 0.000 0.953 82 S HN 0.337 nan 8.310 nan 0.000 0.547 83 V N 2.185 122.195 119.914 0.161 0.000 2.709 83 V HA 0.515 4.634 4.120 -0.001 0.000 0.308 83 V C -0.998 175.081 176.094 -0.026 0.000 1.062 83 V CA -0.792 61.508 62.300 -0.001 0.000 0.901 83 V CB 1.652 33.427 31.823 -0.081 0.000 1.003 83 V HN 0.662 nan 8.190 nan 0.000 0.425 84 L N 4.803 125.944 121.223 -0.137 0.000 2.333 84 L HA 0.642 4.981 4.340 -0.001 0.000 0.280 84 L C -1.376 175.350 176.870 -0.240 0.000 1.004 84 L CA -0.142 54.671 54.840 -0.045 0.000 0.820 84 L CB 1.246 43.309 42.059 0.006 0.000 1.247 84 L HN 0.567 nan 8.230 nan 0.000 0.416 85 Y N 5.807 126.174 120.300 0.112 0.000 2.404 85 Y HA 0.519 5.068 4.550 -0.002 0.000 0.344 85 Y C -0.376 175.500 175.900 -0.040 0.000 0.970 85 Y CA -0.402 57.744 58.100 0.076 0.000 1.180 85 Y CB 1.416 39.970 38.460 0.156 0.000 1.138 85 Y HN 0.504 nan 8.280 nan 0.000 0.510 86 L N 5.813 126.999 121.223 -0.061 0.000 2.280 86 L HA 0.519 4.858 4.340 -0.001 0.000 0.287 86 L C -1.127 175.655 176.870 -0.147 0.000 1.023 86 L CA -0.624 54.034 54.840 -0.304 0.000 0.819 86 L CB 0.490 42.139 42.059 -0.684 0.000 1.212 86 L HN 0.490 nan 8.230 nan 0.000 0.420 87 L N 5.313 126.497 121.223 -0.065 0.000 2.309 87 L HA 0.491 4.830 4.340 -0.001 0.000 0.282 87 L C 0.523 177.492 176.870 0.165 0.000 1.036 87 L CA -0.843 53.980 54.840 -0.028 0.000 0.806 87 L CB 1.029 42.999 42.059 -0.148 0.000 1.220 87 L HN 0.674 nan 8.230 nan 0.000 0.429 88 H N 1.122 120.280 119.070 0.146 0.000 2.417 88 H HA 0.541 5.096 4.556 -0.001 0.000 0.325 88 H C -0.070 175.154 175.328 -0.173 0.000 1.549 88 H CA -0.558 55.471 56.048 -0.032 0.000 1.476 88 H CB 0.986 30.728 29.762 -0.033 0.000 1.732 88 H HN 0.604 nan 8.280 nan 0.000 0.695 89 G N -0.469 108.326 108.800 -0.009 0.000 2.531 89 G HA2 0.364 4.323 3.960 -0.001 0.000 0.313 89 G HA3 0.364 4.323 3.960 -0.001 0.000 0.313 89 G C -0.324 174.636 174.900 0.100 0.000 1.238 89 G CA -1.035 44.007 45.100 -0.096 0.000 0.994 89 G HN 0.750 nan 8.290 nan 0.000 0.493 90 I N 0.269 120.817 120.570 -0.037 0.000 2.845 90 I HA 0.212 4.381 4.170 -0.001 0.000 0.296 90 I C 1.575 177.735 176.117 0.073 0.000 1.216 90 I CA 1.883 63.170 61.300 -0.022 0.000 1.438 90 I CB 0.457 38.355 38.000 -0.171 0.000 1.342 90 I HN 1.064 nan 8.210 nan 0.000 0.577 91 G N 4.379 113.275 108.800 0.160 0.000 2.220 91 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.269 91 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.269 91 G C 0.599 175.507 174.900 0.014 0.000 0.977 91 G CA 0.364 45.518 45.100 0.090 0.000 0.634 91 G HN 1.143 nan 8.290 nan 0.000 0.539 92 G N -0.412 108.380 108.800 -0.015 0.000 2.516 92 G HA2 0.719 4.678 3.960 -0.001 0.000 0.276 92 G HA3 0.719 4.678 3.960 -0.001 0.000 0.276 92 G C 0.437 174.943 174.900 -0.656 0.000 1.390 92 G CA 1.139 46.080 45.100 -0.265 0.000 1.050 92 G HN 1.826 nan 8.290 nan 0.000 0.519 93 S N -2.440 112.700 115.700 -0.933 0.000 2.776 93 S HA 0.383 4.852 4.470 -0.001 0.000 0.292 93 S C 0.561 174.915 174.600 -0.410 0.000 1.187 93 S CA 0.186 57.980 58.200 -0.676 0.000 0.834 93 S CB 1.779 64.852 63.200 -0.212 0.000 1.199 93 S HN 0.691 nan 8.310 nan 0.000 0.514 94 E N 0.698 120.919 120.200 0.036 0.000 2.511 94 E HA 0.002 4.351 4.350 -0.001 0.000 0.196 94 E C 0.145 176.916 176.600 0.285 0.000 1.066 94 E CA 0.728 57.288 56.400 0.268 0.000 0.871 94 E CB -0.809 29.054 29.700 0.271 0.000 0.863 94 E HN 0.552 nan 8.360 nan 0.000 0.520 95 N N 0.888 119.685 118.700 0.163 0.000 2.325 95 N HA -0.012 4.727 4.740 -0.001 0.000 0.182 95 N C 0.783 176.378 175.510 0.142 0.000 1.088 95 N CA 0.412 53.584 53.050 0.202 0.000 0.879 95 N CB 0.279 38.826 38.487 0.100 0.000 0.983 95 N HN 0.068 nan 8.380 nan 0.000 0.471 96 D N -0.321 120.112 120.400 0.055 0.000 2.123 96 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 96 D C 1.043 177.302 176.300 -0.069 0.000 0.992 96 D CA 0.974 54.969 54.000 -0.009 0.000 0.833 96 D CB -0.303 40.479 40.800 -0.029 0.000 0.954 96 D HN 0.401 nan 8.370 nan 0.000 0.455 97 W N -0.478 120.792 121.300 -0.049 0.000 2.825 97 W HA 0.067 4.726 4.660 -0.001 0.000 0.243 97 W C 1.091 177.292 176.519 -0.531 0.000 1.293 97 W CA -0.117 57.078 57.345 -0.250 0.000 1.403 97 W CB -0.047 29.189 29.460 -0.373 0.000 1.134 97 W HN -0.085 nan 8.180 nan 0.000 0.666 98 F N 0.072 120.104 119.950 0.136 0.000 2.283 98 F HA 0.017 4.543 4.527 -0.001 0.000 0.190 98 F C 2.452 178.220 175.800 -0.053 0.000 1.255 98 F CA -0.220 57.809 58.000 0.049 0.000 1.215 98 F CB -0.886 38.151 39.000 0.061 0.000 1.703 98 F HN -0.341 nan 8.300 nan 0.000 0.386 99 E N 1.136 121.452 120.200 0.195 0.000 2.472 99 E HA -0.051 4.298 4.350 -0.001 0.000 0.200 99 E C 1.776 178.346 176.600 -0.049 0.000 1.046 99 E CA 1.108 57.532 56.400 0.041 0.000 0.871 99 E CB -0.865 28.859 29.700 0.040 0.000 0.806 99 E HN 0.625 nan 8.360 nan 0.000 0.533 100 G N 0.433 109.192 108.800 -0.068 0.000 2.679 100 G HA2 0.153 4.112 3.960 -0.001 0.000 0.212 100 G HA3 0.153 4.112 3.960 -0.001 0.000 0.212 100 G C 1.106 175.778 174.900 -0.379 0.000 1.137 100 G CA 0.447 45.464 45.100 -0.139 0.000 0.787 100 G HN 0.590 nan 8.290 nan 0.000 0.534 101 G N -1.393 107.054 108.800 -0.588 0.000 2.901 101 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.194 101 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.194 101 G C 1.325 175.434 174.900 -1.319 0.000 1.020 101 G CA 0.385 44.846 45.100 -1.064 0.000 0.787 101 G HN 0.744 nan 8.290 nan 0.000 0.477 102 G N 0.625 108.749 108.800 -1.127 0.000 2.408 102 G HA2 0.146 4.105 3.960 -0.001 0.000 0.217 102 G HA3 0.146 4.105 3.960 -0.001 0.000 0.217 102 G C 1.064 175.962 174.900 -0.002 0.000 1.150 102 G CA 1.173 46.092 45.100 -0.302 0.000 0.776 102 G HN 0.957 nan 8.290 nan 0.000 0.542 103 R N -0.715 119.749 120.500 -0.060 0.000 3.516 103 R HA -0.251 4.088 4.340 -0.001 0.000 0.271 103 R C 1.746 178.083 176.300 0.063 0.000 1.098 103 R CA 0.204 56.318 56.100 0.022 0.000 0.732 103 R CB -1.982 28.292 30.300 -0.044 0.000 1.152 103 R HN 0.438 nan 8.270 nan 0.000 0.455 104 A N 1.664 124.491 122.820 0.011 0.000 1.940 104 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 104 A C 2.062 179.569 177.584 -0.129 0.000 1.176 104 A CA 1.784 53.764 52.037 -0.097 0.000 0.631 104 A CB -0.426 18.316 19.000 -0.430 0.000 0.814 104 A HN 0.705 nan 8.150 nan 0.000 0.446 105 N N 0.521 119.254 118.700 0.054 0.000 2.120 105 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 105 N C 1.560 177.037 175.510 -0.055 0.000 1.024 105 N CA 2.000 54.953 53.050 -0.161 0.000 0.852 105 N CB -1.004 37.603 38.487 0.201 0.000 1.003 105 N HN 0.292 nan 8.380 nan 0.000 0.424 106 V N 1.759 121.696 119.914 0.038 0.000 2.307 106 V HA -0.133 3.987 4.120 -0.001 0.000 0.245 106 V C 2.642 178.764 176.094 0.047 0.000 1.045 106 V CA 1.140 63.466 62.300 0.043 0.000 1.024 106 V CB -0.518 31.314 31.823 0.016 0.000 0.651 106 V HN 0.182 nan 8.190 nan 0.000 0.449 107 I N 0.579 121.181 120.570 0.053 0.000 2.208 107 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 107 I C 2.663 178.856 176.117 0.126 0.000 1.097 107 I CA 1.626 63.020 61.300 0.158 0.000 1.363 107 I CB -0.546 37.600 38.000 0.243 0.000 1.051 107 I HN 0.301 nan 8.210 nan 0.000 0.413 108 A N 0.336 123.150 122.820 -0.009 0.000 1.898 108 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 108 A C 1.970 179.602 177.584 0.079 0.000 1.181 108 A CA 1.887 53.905 52.037 -0.032 0.000 0.620 108 A CB -0.574 18.265 19.000 -0.268 0.000 0.819 108 A HN 0.321 nan 8.150 nan 0.000 0.442 109 D N 0.137 120.601 120.400 0.106 0.000 2.116 109 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 109 D C 1.750 178.125 176.300 0.124 0.000 0.998 109 D CA 1.653 55.750 54.000 0.161 0.000 0.836 109 D CB -0.616 40.276 40.800 0.154 0.000 0.951 109 D HN 0.662 nan 8.370 nan 0.000 0.449 110 N N -0.073 118.700 118.700 0.121 0.000 2.188 110 N HA -0.057 4.682 4.740 -0.001 0.000 0.184 110 N C 2.007 177.599 175.510 0.137 0.000 1.018 110 N CA 0.299 53.429 53.050 0.132 0.000 0.858 110 N CB 0.005 38.588 38.487 0.160 0.000 0.989 110 N HN 0.101 nan 8.380 nan 0.000 0.426 111 L N 0.896 122.199 121.223 0.133 0.000 2.093 111 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 111 L C 2.104 178.999 176.870 0.041 0.000 1.085 111 L CA 0.876 55.757 54.840 0.070 0.000 0.755 111 L CB -0.296 41.757 42.059 -0.009 0.000 0.904 111 L HN 0.218 nan 8.230 nan 0.000 0.435 112 I N -0.197 120.411 120.570 0.064 0.000 2.226 112 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 112 I C 2.726 178.879 176.117 0.059 0.000 1.100 112 I CA 1.189 62.527 61.300 0.064 0.000 1.374 112 I CB -0.440 37.621 38.000 0.102 0.000 1.057 112 I HN 0.191 nan 8.210 nan 0.000 0.413 113 A N 0.298 123.160 122.820 0.071 0.000 2.015 113 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 113 A C 2.025 179.641 177.584 0.054 0.000 1.163 113 A CA 1.351 53.425 52.037 0.062 0.000 0.646 113 A CB -0.470 18.572 19.000 0.069 0.000 0.806 113 A HN 0.478 nan 8.150 nan 0.000 0.448 114 E N -1.311 118.923 120.200 0.057 0.000 2.489 114 E HA 0.259 4.608 4.350 -0.001 0.000 0.193 114 E C 1.063 177.678 176.600 0.024 0.000 1.057 114 E CA 0.200 56.630 56.400 0.050 0.000 0.866 114 E CB -0.091 29.654 29.700 0.075 0.000 0.916 114 E HN 0.691 nan 8.360 nan 0.000 0.500 115 G N 2.121 110.931 108.800 0.016 0.000 2.153 115 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.252 115 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.252 115 G C 0.832 175.714 174.900 -0.029 0.000 0.994 115 G CA 0.799 45.898 45.100 -0.001 0.000 0.698 115 G HN 0.263 nan 8.290 nan 0.000 0.521 116 K N -0.555 119.817 120.400 -0.046 0.000 2.305 116 K HA 0.352 4.671 4.320 -0.001 0.000 0.199 116 K C 1.319 177.840 176.600 -0.131 0.000 1.047 116 K CA 1.248 57.472 56.287 -0.105 0.000 0.976 116 K CB 0.216 32.626 32.500 -0.150 0.000 0.765 116 K HN 0.828 nan 8.250 nan 0.000 0.474 117 I N -2.799 117.716 120.570 -0.091 0.000 2.994 117 I HA 0.365 4.535 4.170 -0.001 0.000 0.306 117 I C -1.420 174.679 176.117 -0.030 0.000 1.195 117 I CA -1.264 59.982 61.300 -0.090 0.000 1.001 117 I CB 2.165 40.097 38.000 -0.112 0.000 1.244 117 I HN -0.306 nan 8.210 nan 0.000 0.437 118 K N 3.160 123.549 120.400 -0.019 0.000 2.087 118 K HA 0.497 4.816 4.320 -0.001 0.000 0.255 118 K C -2.442 174.207 176.600 0.081 0.000 0.988 118 K CA -1.527 54.778 56.287 0.030 0.000 0.915 118 K CB 0.783 33.297 32.500 0.024 0.000 1.043 118 K HN 0.472 nan 8.250 nan 0.000 0.457 119 P HA 0.025 nan 4.420 nan 0.000 0.269 119 P C -0.809 176.664 177.300 0.289 0.000 1.209 119 P CA 0.148 63.379 63.100 0.218 0.000 0.776 119 P CB 0.441 32.308 31.700 0.278 0.000 0.876 120 L N -0.107 121.257 121.223 0.235 0.000 2.600 120 L HA 0.627 4.967 4.340 -0.001 0.000 0.257 120 L C -1.085 175.839 176.870 0.090 0.000 1.048 120 L CA -1.377 53.591 54.840 0.213 0.000 0.869 120 L CB 1.536 43.676 42.059 0.134 0.000 1.482 120 L HN 0.106 nan 8.230 nan 0.000 0.408 121 I N 1.871 122.450 120.570 0.016 0.000 2.385 121 I HA 0.447 4.616 4.170 -0.001 0.000 0.294 121 I C -0.607 175.489 176.117 -0.036 0.000 0.988 121 I CA -0.469 60.768 61.300 -0.105 0.000 1.265 121 I CB 1.827 39.683 38.000 -0.240 0.000 1.388 121 I HN 0.432 nan 8.210 nan 0.000 0.480 122 I N 6.544 127.152 120.570 0.063 0.000 2.418 122 I HA 0.348 4.517 4.170 -0.001 0.000 0.287 122 I C -0.689 175.429 176.117 0.002 0.000 1.008 122 I CA -0.749 60.559 61.300 0.014 0.000 1.104 122 I CB 1.918 39.957 38.000 0.065 0.000 1.264 122 I HN 0.157 nan 8.210 nan 0.000 0.438 123 V N 4.540 124.370 119.914 -0.140 0.000 2.417 123 V HA 0.406 4.525 4.120 -0.001 0.000 0.291 123 V C 0.212 176.355 176.094 0.081 0.000 1.024 123 V CA -0.495 61.778 62.300 -0.046 0.000 0.861 123 V CB 1.866 33.591 31.823 -0.163 0.000 0.985 123 V HN 0.829 nan 8.190 nan 0.000 0.436 124 T N 3.917 118.597 114.554 0.209 0.000 2.821 124 T HA 0.612 4.961 4.350 -0.001 0.000 0.307 124 T C -2.751 172.120 174.700 0.286 0.000 1.034 124 T CA -2.058 60.188 62.100 0.242 0.000 0.953 124 T CB 1.712 70.774 68.868 0.323 0.000 0.968 124 T HN 0.398 nan 8.240 nan 0.000 0.462 125 P HA 0.362 nan 4.420 nan 0.000 0.281 125 P C -0.551 176.883 177.300 0.223 0.000 1.281 125 P CA -0.976 62.304 63.100 0.300 0.000 0.811 125 P CB 0.717 32.671 31.700 0.423 0.000 1.154 126 N N 0.267 119.098 118.700 0.219 0.000 2.439 126 N HA 0.062 4.801 4.740 -0.001 0.000 0.249 126 N C 0.664 176.091 175.510 -0.139 0.000 1.003 126 N CA 0.061 53.244 53.050 0.223 0.000 0.942 126 N CB 0.569 39.148 38.487 0.154 0.000 1.115 126 N HN 0.318 nan 8.380 nan 0.000 0.505 127 T N 0.105 114.361 114.554 -0.496 0.000 3.118 127 T HA -0.037 4.312 4.350 -0.001 0.000 0.260 127 T C 0.625 174.938 174.700 -0.644 0.000 1.139 127 T CA 0.237 61.721 62.100 -1.027 0.000 1.085 127 T CB -0.184 68.111 68.868 -0.956 0.000 0.934 127 T HN 0.346 nan 8.240 nan 0.000 0.518 128 N N 1.914 120.344 118.700 -0.450 0.000 2.801 128 N HA 0.468 5.207 4.740 -0.001 0.000 0.235 128 N C -0.330 175.007 175.510 -0.288 0.000 1.069 128 N CA -0.476 52.170 53.050 -0.673 0.000 0.946 128 N CB 0.535 38.638 38.487 -0.641 0.000 1.212 128 N HN 0.370 nan 8.380 nan 0.000 0.509 129 A N 2.523 125.255 122.820 -0.147 0.000 3.063 129 A HA 0.539 4.859 4.320 -0.001 0.000 0.263 129 A C 0.752 178.298 177.584 -0.063 0.000 1.736 129 A CA -0.473 51.556 52.037 -0.015 0.000 1.408 129 A CB -0.996 18.072 19.000 0.113 0.000 1.108 129 A HN 0.684 nan 8.150 nan 0.000 0.621 130 A N 0.550 123.314 122.820 -0.094 0.000 2.366 130 A HA 0.768 5.087 4.320 -0.001 0.000 0.249 130 A C 0.807 178.365 177.584 -0.044 0.000 1.084 130 A CA 0.443 52.439 52.037 -0.069 0.000 0.794 130 A CB 0.413 19.371 19.000 -0.070 0.000 1.034 130 A HN 1.834 nan 8.150 nan 0.000 0.491 131 G N -0.360 108.423 108.800 -0.029 0.000 2.341 131 G HA2 0.549 4.509 3.960 -0.001 0.000 0.299 131 G HA3 0.549 4.509 3.960 -0.001 0.000 0.299 131 G C -3.313 171.581 174.900 -0.009 0.000 1.274 131 G CA -0.394 44.694 45.100 -0.020 0.000 0.853 131 G HN 0.639 nan 8.290 nan 0.000 0.493 132 P HA 0.335 nan 4.420 nan 0.000 0.270 132 P C 0.806 178.108 177.300 0.004 0.000 1.242 132 P CA 1.428 64.530 63.100 0.003 0.000 0.768 132 P CB 0.726 32.431 31.700 0.008 0.000 0.820 133 G N 3.768 112.572 108.800 0.006 0.000 2.176 133 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.252 133 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.252 133 G C 0.134 175.038 174.900 0.008 0.000 1.024 133 G CA 0.140 45.245 45.100 0.007 0.000 0.755 133 G HN 0.736 nan 8.290 nan 0.000 0.507 134 I N -2.552 118.022 120.570 0.006 0.000 2.396 134 I HA 0.738 4.907 4.170 -0.001 0.000 0.289 134 I C 1.207 177.334 176.117 0.016 0.000 1.056 134 I CA -0.287 61.017 61.300 0.008 0.000 1.365 134 I CB 1.143 39.143 38.000 -0.001 0.000 1.407 134 I HN 0.077 nan 8.210 nan 0.000 0.509 135 A N 4.388 127.221 122.820 0.023 0.000 1.855 135 A HA -0.025 4.294 4.320 -0.001 0.000 0.213 135 A C 0.836 178.447 177.584 0.045 0.000 1.195 135 A CA 1.148 53.203 52.037 0.030 0.000 0.610 135 A CB -0.149 18.869 19.000 0.029 0.000 0.837 135 A HN 0.827 nan 8.150 nan 0.000 0.444 136 D N -1.824 118.609 120.400 0.055 0.000 2.542 136 D HA 0.442 5.081 4.640 -0.001 0.000 0.252 136 D C 0.893 177.235 176.300 0.069 0.000 1.222 136 D CA 0.254 54.307 54.000 0.088 0.000 0.895 136 D CB 1.461 42.327 40.800 0.110 0.000 1.207 136 D HN 0.059 nan 8.370 nan 0.000 0.558 137 G N 2.019 110.831 108.800 0.020 0.000 2.422 137 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 137 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 137 G C 0.985 175.798 174.900 -0.145 0.000 1.140 137 G CA 0.688 45.725 45.100 -0.105 0.000 0.775 137 G HN 0.518 nan 8.290 nan 0.000 0.545 138 Y N 0.209 120.534 120.300 0.041 0.000 2.373 138 Y HA 0.078 4.627 4.550 -0.001 0.000 0.293 138 Y C 2.664 178.619 175.900 0.092 0.000 1.129 138 Y CA 1.209 59.330 58.100 0.036 0.000 1.226 138 Y CB 0.119 38.563 38.460 -0.026 0.000 1.000 138 Y HN 0.247 nan 8.280 nan 0.000 0.549 139 E N 0.585 120.907 120.200 0.204 0.000 2.122 139 E HA -0.148 4.201 4.350 -0.001 0.000 0.190 139 E C 1.779 178.457 176.600 0.131 0.000 0.977 139 E CA 0.940 57.441 56.400 0.167 0.000 0.820 139 E CB -0.408 29.382 29.700 0.150 0.000 0.770 139 E HN 0.385 nan 8.360 nan 0.000 0.462 140 N N -0.812 117.948 118.700 0.099 0.000 2.364 140 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 140 N C 1.478 177.031 175.510 0.072 0.000 1.022 140 N CA 0.554 53.640 53.050 0.060 0.000 0.883 140 N CB -0.178 38.328 38.487 0.032 0.000 0.965 140 N HN 0.179 nan 8.380 nan 0.000 0.438 141 F N 1.885 121.819 119.950 -0.027 0.000 2.269 141 F HA -0.101 4.425 4.527 -0.001 0.000 0.301 141 F C 2.150 177.944 175.800 -0.010 0.000 1.082 141 F CA 1.146 59.129 58.000 -0.028 0.000 1.360 141 F CB -0.598 38.376 39.000 -0.044 0.000 1.041 141 F HN -0.061 nan 8.300 nan 0.000 0.512 142 T N 0.515 114.998 114.554 -0.118 0.000 2.684 142 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 142 T C 1.968 176.535 174.700 -0.222 0.000 1.036 142 T CA 1.911 63.899 62.100 -0.187 0.000 1.148 142 T CB -0.212 68.644 68.868 -0.020 0.000 0.863 142 T HN 0.280 nan 8.240 nan 0.000 0.436 143 K N 0.554 120.874 120.400 -0.135 0.000 2.097 143 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 143 K C 2.205 178.713 176.600 -0.154 0.000 1.050 143 K CA 1.342 57.563 56.287 -0.110 0.000 0.938 143 K CB -0.181 32.285 32.500 -0.057 0.000 0.718 143 K HN 0.289 nan 8.250 nan 0.000 0.442 144 D N 1.061 121.343 120.400 -0.196 0.000 2.097 144 D HA -0.179 4.461 4.640 -0.001 0.000 0.195 144 D C 1.828 177.973 176.300 -0.257 0.000 0.989 144 D CA 0.789 54.697 54.000 -0.154 0.000 0.827 144 D CB 0.029 40.803 40.800 -0.042 0.000 0.966 144 D HN -0.019 nan 8.370 nan 0.000 0.456 145 L N 0.233 121.095 121.223 -0.601 0.000 1.976 145 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 145 L C 2.229 178.909 176.870 -0.318 0.000 1.071 145 L CA 1.649 56.153 54.840 -0.561 0.000 0.746 145 L CB -0.683 40.872 42.059 -0.839 0.000 0.890 145 L HN 0.201 nan 8.230 nan 0.000 0.432 146 L N -0.409 120.666 121.223 -0.247 0.000 2.093 146 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 146 L C 1.713 178.520 176.870 -0.104 0.000 1.085 146 L CA 1.145 55.898 54.840 -0.145 0.000 0.755 146 L CB -0.645 41.361 42.059 -0.089 0.000 0.904 146 L HN 0.397 nan 8.230 nan 0.000 0.435 147 N N -1.632 117.013 118.700 -0.091 0.000 2.254 147 N HA 0.041 4.780 4.740 -0.001 0.000 0.190 147 N C 1.313 176.813 175.510 -0.018 0.000 1.107 147 N CA 0.378 53.401 53.050 -0.045 0.000 0.869 147 N CB 1.084 39.550 38.487 -0.034 0.000 0.983 147 N HN 0.131 nan 8.380 nan 0.000 0.487 148 S N -0.120 115.561 115.700 -0.031 0.000 3.313 148 S HA 0.147 4.616 4.470 -0.001 0.000 0.247 148 S C 1.439 176.011 174.600 -0.047 0.000 1.058 148 S CA -0.336 57.885 58.200 0.035 0.000 0.794 148 S CB 0.127 63.393 63.200 0.111 0.000 0.842 148 S HN 0.043 nan 8.310 nan 0.000 0.526 149 L N 3.002 124.083 121.223 -0.236 0.000 2.005 149 L HA 0.177 4.516 4.340 -0.001 0.000 0.207 149 L C 1.889 178.688 176.870 -0.117 0.000 1.072 149 L CA 1.706 56.262 54.840 -0.474 0.000 0.744 149 L CB -0.784 41.000 42.059 -0.458 0.000 0.895 149 L HN 0.327 nan 8.230 nan 0.000 0.433 150 I N -0.131 120.372 120.570 -0.112 0.000 2.163 150 I HA -0.243 3.927 4.170 -0.001 0.000 0.243 150 I C -0.304 175.849 176.117 0.060 0.000 1.085 150 I CA 1.438 62.724 61.300 -0.023 0.000 1.347 150 I CB -1.571 36.335 38.000 -0.156 0.000 1.044 150 I HN 0.257 nan 8.210 nan 0.000 0.408 151 P HA -0.215 nan 4.420 nan 0.000 0.216 151 P C 1.537 178.895 177.300 0.097 0.000 1.150 151 P CA 1.436 64.572 63.100 0.060 0.000 0.837 151 P CB -0.112 31.622 31.700 0.057 0.000 0.786 152 Y N 0.188 120.497 120.300 0.015 0.000 2.163 152 Y HA -0.183 4.366 4.550 -0.001 0.000 0.288 152 Y C 2.061 178.023 175.900 0.102 0.000 1.136 152 Y CA 1.437 59.567 58.100 0.050 0.000 1.147 152 Y CB -0.760 37.708 38.460 0.013 0.000 0.987 152 Y HN -0.223 nan 8.280 nan 0.000 0.509 153 I N 0.940 121.657 120.570 0.244 0.000 2.163 153 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 153 I C 2.082 178.307 176.117 0.181 0.000 1.085 153 I CA 1.779 63.249 61.300 0.284 0.000 1.347 153 I CB -1.372 36.816 38.000 0.312 0.000 1.044 153 I HN 0.424 nan 8.210 nan 0.000 0.408 154 E N 0.622 120.896 120.200 0.123 0.000 2.338 154 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 154 E C 1.933 178.538 176.600 0.008 0.000 1.007 154 E CA 1.355 57.804 56.400 0.082 0.000 0.849 154 E CB -0.054 29.692 29.700 0.078 0.000 0.774 154 E HN 0.545 nan 8.360 nan 0.000 0.506 155 S N -0.249 115.413 115.700 -0.063 0.000 2.535 155 S HA 0.145 4.615 4.470 -0.001 0.000 0.214 155 S C 1.317 175.784 174.600 -0.221 0.000 0.980 155 S CA -0.261 57.870 58.200 -0.115 0.000 0.907 155 S CB 0.279 63.418 63.200 -0.101 0.000 0.790 155 S HN 0.110 nan 8.310 nan 0.000 0.510 156 N N -0.273 118.232 118.700 -0.324 0.000 2.210 156 N HA 0.274 5.014 4.740 -0.001 0.000 0.203 156 N C -1.165 173.903 175.510 -0.737 0.000 1.175 156 N CA 0.244 52.960 53.050 -0.556 0.000 0.894 156 N CB 0.725 38.701 38.487 -0.852 0.000 1.041 156 N HN 0.401 nan 8.380 nan 0.000 0.506 157 Y N -0.183 120.088 120.300 -0.048 0.000 2.576 157 Y HA 0.281 4.830 4.550 -0.001 0.000 0.346 157 Y C 0.327 176.282 175.900 0.091 0.000 1.018 157 Y CA -0.986 57.147 58.100 0.056 0.000 1.050 157 Y CB 1.597 40.056 38.460 -0.002 0.000 1.280 157 Y HN -0.302 nan 8.280 nan 0.000 0.474 158 S N 2.589 118.497 115.700 0.346 0.000 2.701 158 S HA 0.490 4.959 4.470 -0.001 0.000 0.317 158 S C -0.836 173.874 174.600 0.183 0.000 1.149 158 S CA -0.476 57.833 58.200 0.180 0.000 1.052 158 S CB -1.321 61.950 63.200 0.119 0.000 1.257 158 S HN 0.550 nan 8.310 nan 0.000 0.532 159 V N 3.119 123.078 119.914 0.075 0.000 3.040 159 V HA 0.668 4.787 4.120 -0.001 0.000 0.312 159 V C -1.014 175.035 176.094 -0.076 0.000 1.115 159 V CA -1.318 61.008 62.300 0.042 0.000 0.998 159 V CB 0.758 32.676 31.823 0.159 0.000 1.042 159 V HN 0.560 nan 8.190 nan 0.000 0.433 160 Y N 1.133 121.433 120.300 -0.001 0.000 2.379 160 Y HA 0.454 5.003 4.550 -0.002 0.000 0.337 160 Y C 1.819 177.746 175.900 0.044 0.000 1.238 160 Y CA 0.771 58.834 58.100 -0.062 0.000 1.405 160 Y CB 1.528 39.810 38.460 -0.297 0.000 1.310 160 Y HN 0.885 nan 8.280 nan 0.000 0.569 161 T N -3.128 111.556 114.554 0.217 0.000 3.132 161 T HA 0.115 4.464 4.350 -0.001 0.000 0.274 161 T C -0.377 174.400 174.700 0.128 0.000 1.011 161 T CA -0.565 61.623 62.100 0.146 0.000 0.899 161 T CB -0.443 68.477 68.868 0.088 0.000 1.089 161 T HN 0.624 nan 8.240 nan 0.000 0.543 162 D N 1.305 121.820 120.400 0.191 0.000 2.326 162 D HA 0.188 4.827 4.640 -0.001 0.000 0.251 162 D C 1.435 177.803 176.300 0.114 0.000 1.023 162 D CA -0.950 53.132 54.000 0.137 0.000 0.966 162 D CB 1.617 42.515 40.800 0.164 0.000 1.156 162 D HN 0.277 nan 8.370 nan 0.000 0.494 163 R N 0.537 121.054 120.500 0.029 0.000 2.127 163 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 163 R C 0.842 177.173 176.300 0.052 0.000 1.134 163 R CA 1.195 57.292 56.100 -0.005 0.000 0.975 163 R CB -0.525 29.746 30.300 -0.048 0.000 0.865 163 R HN 0.329 nan 8.270 nan 0.000 0.447 164 E N 0.376 120.577 120.200 0.001 0.000 2.472 164 E HA -0.096 4.254 4.350 -0.001 0.000 0.200 164 E C 0.219 176.760 176.600 -0.098 0.000 1.046 164 E CA 0.952 57.309 56.400 -0.071 0.000 0.871 164 E CB 0.034 29.593 29.700 -0.235 0.000 0.806 164 E HN 0.661 nan 8.360 nan 0.000 0.533 165 H N -1.156 118.019 119.070 0.175 0.000 2.567 165 H HA 0.344 4.899 4.556 -0.001 0.000 0.267 165 H C -0.263 175.189 175.328 0.206 0.000 1.148 165 H CA -0.293 55.835 56.048 0.134 0.000 1.031 165 H CB 0.617 30.413 29.762 0.057 0.000 1.691 165 H HN -0.192 nan 8.280 nan 0.000 0.588 166 R N 1.326 122.044 120.500 0.363 0.000 2.532 166 R HA 0.750 5.089 4.340 -0.001 0.000 0.297 166 R C -1.512 175.133 176.300 0.575 0.000 0.984 166 R CA -0.688 55.643 56.100 0.386 0.000 0.884 166 R CB 1.256 31.681 30.300 0.209 0.000 1.182 166 R HN 0.231 nan 8.270 nan 0.000 0.442 167 A N 4.450 127.618 122.820 0.579 0.000 2.423 167 A HA 0.755 5.074 4.320 -0.001 0.000 0.304 167 A C -1.328 176.596 177.584 0.566 0.000 1.104 167 A CA -0.826 51.589 52.037 0.631 0.000 0.757 167 A CB 1.510 20.786 19.000 0.461 0.000 1.313 167 A HN 0.747 nan 8.150 nan 0.000 0.423 168 I N -0.003 120.775 120.570 0.346 0.000 2.607 168 I HA 0.720 4.889 4.170 -0.001 0.000 0.290 168 I C -0.495 175.536 176.117 -0.144 0.000 1.129 168 I CA -0.292 61.036 61.300 0.047 0.000 1.042 168 I CB 1.827 39.589 38.000 -0.396 0.000 1.242 168 I HN 1.074 nan 8.210 nan 0.000 0.421 169 A N 4.418 127.100 122.820 -0.231 0.000 2.602 169 A HA 1.018 5.338 4.320 -0.001 0.000 0.290 169 A C -0.844 176.572 177.584 -0.281 0.000 1.114 169 A CA -0.101 51.683 52.037 -0.421 0.000 0.683 169 A CB 1.682 20.224 19.000 -0.762 0.000 1.281 169 A HN 1.145 nan 8.150 nan 0.000 0.416 170 G N -1.189 107.479 108.800 -0.220 0.000 2.451 170 G HA2 0.654 4.613 3.960 -0.001 0.000 0.292 170 G HA3 0.654 4.613 3.960 -0.001 0.000 0.292 170 G C -1.676 173.197 174.900 -0.045 0.000 1.427 170 G CA 0.024 45.098 45.100 -0.043 0.000 0.792 170 G HN 1.953 nan 8.290 nan 0.000 0.498 171 L N -1.205 119.942 121.223 -0.127 0.000 2.334 171 L HA 0.927 5.266 4.340 -0.001 0.000 0.273 171 L C 1.024 177.586 176.870 -0.513 0.000 1.013 171 L CA 0.280 54.784 54.840 -0.561 0.000 0.816 171 L CB 1.252 42.410 42.059 -1.501 0.000 1.278 171 L HN 1.440 nan 8.230 nan 0.000 0.431 172 S N 1.677 117.156 115.700 -0.367 0.000 4.110 172 S HA -0.310 4.159 4.470 -0.001 0.000 0.573 172 S C 1.522 176.023 174.600 -0.164 0.000 1.936 172 S CA 1.789 59.903 58.200 -0.144 0.000 4.227 172 S CB -0.821 62.306 63.200 -0.122 0.000 0.327 172 S HN 0.888 nan 8.310 nan 0.000 0.532 173 M N 1.217 120.699 119.600 -0.197 0.000 2.195 173 M HA -0.098 4.381 4.480 -0.001 0.000 0.260 173 M C 2.307 178.486 176.300 -0.201 0.000 1.066 173 M CA 2.209 57.368 55.300 -0.236 0.000 1.089 173 M CB -1.979 30.420 32.600 -0.335 0.000 1.377 173 M HN 0.741 nan 8.290 nan 0.000 0.411 174 G N -0.801 107.871 108.800 -0.213 0.000 2.443 174 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.219 174 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.219 174 G C 1.530 176.327 174.900 -0.172 0.000 1.131 174 G CA 0.891 45.873 45.100 -0.197 0.000 0.775 174 G HN 0.561 nan 8.290 nan 0.000 0.547 175 G N 0.699 109.392 108.800 -0.178 0.000 2.403 175 G HA2 0.132 4.091 3.960 -0.001 0.000 0.216 175 G HA3 0.132 4.091 3.960 -0.001 0.000 0.216 175 G C 1.720 176.538 174.900 -0.137 0.000 1.154 175 G CA 1.186 46.173 45.100 -0.188 0.000 0.784 175 G HN 0.495 nan 8.290 nan 0.000 0.538 176 G N 0.378 109.129 108.800 -0.081 0.000 2.422 176 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 176 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 176 G C 1.762 176.602 174.900 -0.100 0.000 1.146 176 G CA 0.940 46.018 45.100 -0.035 0.000 0.769 176 G HN 0.502 nan 8.290 nan 0.000 0.547 177 Q N 0.344 120.068 119.800 -0.127 0.000 2.224 177 Q HA -0.009 4.330 4.340 -0.001 0.000 0.203 177 Q C 2.935 178.856 176.000 -0.132 0.000 0.970 177 Q CA 1.173 56.909 55.803 -0.112 0.000 0.865 177 Q CB -0.017 28.708 28.738 -0.022 0.000 0.922 177 Q HN 0.426 nan 8.270 nan 0.000 0.445 178 S N 0.285 115.885 115.700 -0.167 0.000 2.368 178 S HA -0.098 4.371 4.470 -0.001 0.000 0.224 178 S C 1.511 175.996 174.600 -0.192 0.000 1.029 178 S CA 0.953 59.010 58.200 -0.238 0.000 0.988 178 S CB -0.263 62.750 63.200 -0.311 0.000 0.838 178 S HN 0.314 nan 8.310 nan 0.000 0.462 179 F N 2.276 122.118 119.950 -0.181 0.000 2.051 179 F HA -0.164 4.362 4.527 -0.001 0.000 0.296 179 F C 2.349 178.005 175.800 -0.239 0.000 1.122 179 F CA 1.262 59.158 58.000 -0.174 0.000 1.201 179 F CB -0.473 38.435 39.000 -0.152 0.000 0.978 179 F HN 0.265 nan 8.300 nan 0.000 0.472 180 N N 0.583 119.206 118.700 -0.128 0.000 2.025 180 N HA -0.216 4.524 4.740 -0.001 0.000 0.194 180 N C 1.802 177.232 175.510 -0.134 0.000 1.044 180 N CA 1.655 54.482 53.050 -0.372 0.000 0.851 180 N CB -0.283 37.669 38.487 -0.892 0.000 1.036 180 N HN 0.199 nan 8.380 nan 0.000 0.422 181 I N 0.814 121.298 120.570 -0.143 0.000 2.202 181 I HA -0.135 4.034 4.170 -0.001 0.000 0.242 181 I C 2.659 178.700 176.117 -0.126 0.000 1.091 181 I CA 1.096 62.329 61.300 -0.111 0.000 1.368 181 I CB -0.713 37.177 38.000 -0.184 0.000 1.058 181 I HN 0.223 nan 8.210 nan 0.000 0.410 182 G N 1.235 109.890 108.800 -0.242 0.000 2.433 182 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 182 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 182 G C 1.687 176.603 174.900 0.026 0.000 1.186 182 G CA 0.513 45.510 45.100 -0.171 0.000 0.779 182 G HN 0.260 nan 8.290 nan 0.000 0.543 183 L N 1.207 122.422 121.223 -0.014 0.000 2.275 183 L HA -0.002 4.337 4.340 -0.001 0.000 0.215 183 L C 2.860 179.704 176.870 -0.043 0.000 1.119 183 L CA 1.503 56.306 54.840 -0.062 0.000 0.790 183 L CB -0.408 41.497 42.059 -0.258 0.000 0.919 183 L HN 0.431 nan 8.230 nan 0.000 0.443 184 T N -4.988 109.571 114.554 0.009 0.000 3.086 184 T HA 0.103 4.453 4.350 -0.001 0.000 0.250 184 T C 0.864 175.607 174.700 0.073 0.000 1.074 184 T CA -0.098 62.025 62.100 0.039 0.000 0.988 184 T CB -0.065 68.853 68.868 0.084 0.000 0.988 184 T HN 0.184 nan 8.240 nan 0.000 0.530 185 N N 0.925 119.696 118.700 0.118 0.000 2.646 185 N HA 0.308 5.047 4.740 -0.001 0.000 0.303 185 N C 0.534 176.166 175.510 0.203 0.000 1.921 185 N CA -0.065 53.084 53.050 0.166 0.000 0.872 185 N CB 0.891 39.533 38.487 0.259 0.000 1.327 185 N HN 0.278 nan 8.380 nan 0.000 0.492 186 L N 0.395 121.697 121.223 0.130 0.000 2.450 186 L HA -0.142 4.197 4.340 -0.001 0.000 0.224 186 L C 1.820 178.727 176.870 0.062 0.000 1.149 186 L CA 1.059 55.968 54.840 0.115 0.000 0.816 186 L CB -0.122 41.987 42.059 0.084 0.000 0.932 186 L HN 0.200 nan 8.230 nan 0.000 0.449 187 D N -0.780 119.643 120.400 0.038 0.000 2.347 187 D HA -0.143 4.496 4.640 -0.001 0.000 0.215 187 D C 1.550 177.814 176.300 -0.059 0.000 0.976 187 D CA 0.756 54.754 54.000 -0.004 0.000 0.884 187 D CB 0.074 40.873 40.800 -0.002 0.000 0.915 187 D HN 0.191 nan 8.370 nan 0.000 0.526 188 K N -0.803 119.534 120.400 -0.105 0.000 2.435 188 K HA 0.195 4.514 4.320 -0.001 0.000 0.199 188 K C -0.263 175.955 176.600 -0.635 0.000 1.153 188 K CA 0.009 56.065 56.287 -0.386 0.000 0.974 188 K CB 0.960 33.127 32.500 -0.554 0.000 0.997 188 K HN 0.138 nan 8.250 nan 0.000 0.547 189 F N -0.255 119.722 119.950 0.044 0.000 2.547 189 F HA 0.434 4.961 4.527 -0.001 0.000 0.316 189 F C 0.671 176.469 175.800 -0.004 0.000 1.121 189 F CA -0.911 57.134 58.000 0.075 0.000 0.911 189 F CB 2.046 41.103 39.000 0.096 0.000 1.179 189 F HN -0.164 nan 8.300 nan 0.000 0.443 190 A N 2.210 125.063 122.820 0.054 0.000 2.431 190 A HA 0.411 4.730 4.320 -0.001 0.000 0.239 190 A C -0.867 176.311 177.584 -0.676 0.000 1.230 190 A CA 0.230 52.034 52.037 -0.387 0.000 0.928 190 A CB -0.092 18.497 19.000 -0.684 0.000 1.006 190 A HN 0.626 nan 8.150 nan 0.000 0.520 191 Y N -0.823 119.626 120.300 0.249 0.000 2.386 191 Y HA 0.687 5.236 4.550 -0.002 0.000 0.334 191 Y C -0.560 175.578 175.900 0.396 0.000 1.002 191 Y CA -1.125 57.150 58.100 0.291 0.000 1.068 191 Y CB 1.257 39.838 38.460 0.202 0.000 1.203 191 Y HN -0.008 nan 8.280 nan 0.000 0.443 192 I N 2.237 123.100 120.570 0.488 0.000 2.499 192 I HA 0.654 4.824 4.170 -0.001 0.000 0.288 192 I C -0.074 176.104 176.117 0.101 0.000 1.048 192 I CA -0.839 60.585 61.300 0.207 0.000 1.062 192 I CB 2.514 40.572 38.000 0.098 0.000 1.238 192 I HN 0.905 nan 8.210 nan 0.000 0.426 193 G N 6.382 114.933 108.800 -0.416 0.000 3.764 193 G HA2 0.562 4.521 3.960 -0.001 0.000 0.333 193 G HA3 0.562 4.521 3.960 -0.001 0.000 0.333 193 G C -3.088 171.534 174.900 -0.463 0.000 1.551 193 G CA -1.160 43.598 45.100 -0.570 0.000 0.995 193 G HN 0.224 nan 8.290 nan 0.000 0.485 194 P HA 0.375 nan 4.420 nan 0.000 0.287 194 P C -0.207 176.932 177.300 -0.268 0.000 1.294 194 P CA -0.272 62.512 63.100 -0.527 0.000 0.776 194 P CB 1.320 32.281 31.700 -1.231 0.000 0.889 195 I N 1.712 122.207 120.570 -0.125 0.000 2.362 195 I HA 0.192 4.361 4.170 -0.001 0.000 0.289 195 I C 0.240 176.410 176.117 0.089 0.000 0.994 195 I CA -0.662 60.658 61.300 0.034 0.000 1.158 195 I CB 1.095 39.214 38.000 0.198 0.000 1.315 195 I HN 0.290 nan 8.210 nan 0.000 0.451 196 S N 3.572 119.371 115.700 0.165 0.000 3.614 196 S HA -0.193 4.276 4.470 -0.001 0.000 0.360 196 S C 0.554 175.271 174.600 0.194 0.000 1.023 196 S CA 0.422 58.768 58.200 0.243 0.000 1.114 196 S CB -1.312 62.148 63.200 0.432 0.000 0.907 196 S HN 0.932 nan 8.310 nan 0.000 0.470 197 A N 0.369 123.292 122.820 0.172 0.000 2.567 197 A HA 0.518 4.838 4.320 -0.001 0.000 0.240 197 A C 0.958 178.602 177.584 0.100 0.000 1.053 197 A CA 0.619 52.746 52.037 0.149 0.000 0.755 197 A CB 0.046 19.264 19.000 0.364 0.000 0.978 197 A HN 1.463 nan 8.150 nan 0.000 0.507 198 A N 3.919 126.696 122.820 -0.071 0.000 2.249 198 A HA 0.637 4.956 4.320 -0.001 0.000 0.281 198 A C -1.372 175.787 177.584 -0.709 0.000 1.127 198 A CA -1.230 50.646 52.037 -0.268 0.000 0.833 198 A CB -0.271 18.591 19.000 -0.231 0.000 1.140 198 A HN 0.562 nan 8.150 nan 0.000 0.502 199 P HA -0.116 nan 4.420 nan 0.000 0.228 199 P C 0.722 177.670 177.300 -0.586 0.000 1.151 199 P CA 1.205 63.502 63.100 -1.340 0.000 0.770 199 P CB -0.081 31.187 31.700 -0.720 0.000 0.786 200 N N -1.444 117.022 118.700 -0.390 0.000 2.550 200 N HA -0.056 4.683 4.740 -0.001 0.000 0.186 200 N C -0.066 175.327 175.510 -0.194 0.000 1.110 200 N CA 0.692 53.610 53.050 -0.221 0.000 0.912 200 N CB -1.432 36.932 38.487 -0.205 0.000 0.968 200 N HN -0.001 nan 8.380 nan 0.000 0.448 201 T N 2.119 116.539 114.554 -0.224 0.000 2.867 201 T HA -0.002 4.348 4.350 -0.001 0.000 0.297 201 T C 0.158 174.830 174.700 -0.046 0.000 0.989 201 T CA -0.080 61.929 62.100 -0.152 0.000 1.159 201 T CB -0.047 68.778 68.868 -0.071 0.000 0.928 201 T HN 0.114 nan 8.240 nan 0.000 0.538 202 Y N 3.268 123.515 120.300 -0.088 0.000 2.511 202 Y HA 0.110 4.659 4.550 -0.001 0.000 0.347 202 Y C -1.519 174.315 175.900 -0.110 0.000 1.257 202 Y CA -2.324 55.721 58.100 -0.092 0.000 1.469 202 Y CB 0.000 38.395 38.460 -0.108 0.000 1.353 202 Y HN 0.452 nan 8.280 nan 0.000 0.617 203 P HA -0.038 nan 4.420 nan 0.000 0.270 203 P C -0.079 177.178 177.300 -0.073 0.000 1.223 203 P CA 0.021 63.121 63.100 0.001 0.000 0.785 203 P CB 0.616 32.308 31.700 -0.013 0.000 0.923 204 N N 1.415 120.035 118.700 -0.133 0.000 2.137 204 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 204 N C 1.196 176.528 175.510 -0.297 0.000 1.017 204 N CA 1.496 54.371 53.050 -0.291 0.000 0.859 204 N CB -0.413 37.780 38.487 -0.489 0.000 1.002 204 N HN 0.495 nan 8.380 nan 0.000 0.428 205 E N 0.423 120.519 120.200 -0.173 0.000 2.153 205 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 205 E C 1.953 178.505 176.600 -0.080 0.000 0.988 205 E CA 0.659 57.006 56.400 -0.089 0.000 0.811 205 E CB -0.109 29.570 29.700 -0.036 0.000 0.746 205 E HN 0.354 nan 8.360 nan 0.000 0.466 206 R N -0.033 120.402 120.500 -0.107 0.000 2.127 206 R HA 0.097 4.436 4.340 -0.001 0.000 0.217 206 R C 1.869 178.097 176.300 -0.120 0.000 1.074 206 R CA 0.417 56.440 56.100 -0.128 0.000 0.991 206 R CB 0.028 30.199 30.300 -0.215 0.000 0.895 206 R HN 0.179 nan 8.270 nan 0.000 0.450 207 L N -0.418 120.692 121.223 -0.189 0.000 2.156 207 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 207 L C 0.180 176.608 176.870 -0.736 0.000 1.095 207 L CA 0.849 55.415 54.840 -0.457 0.000 0.770 207 L CB 0.156 41.812 42.059 -0.672 0.000 0.914 207 L HN 0.096 nan 8.230 nan 0.000 0.439 208 F N -0.500 119.371 119.950 -0.132 0.000 2.584 208 F HA 0.294 4.820 4.527 -0.001 0.000 0.328 208 F C -1.577 174.213 175.800 -0.017 0.000 1.407 208 F CA -1.602 56.369 58.000 -0.048 0.000 1.145 208 F CB 0.283 39.276 39.000 -0.011 0.000 1.440 208 F HN -0.161 nan 8.300 nan 0.000 0.580 209 P HA -0.136 nan 4.420 nan 0.000 0.228 209 P C 0.288 177.642 177.300 0.090 0.000 1.151 209 P CA 1.253 64.390 63.100 0.062 0.000 0.770 209 P CB 0.169 31.877 31.700 0.013 0.000 0.786 210 D N -2.015 118.462 120.400 0.128 0.000 2.501 210 D HA 0.208 4.847 4.640 -0.001 0.000 0.226 210 D C 1.310 177.692 176.300 0.137 0.000 1.198 210 D CA -0.257 53.810 54.000 0.112 0.000 0.830 210 D CB -0.750 40.108 40.800 0.097 0.000 1.014 210 D HN 0.151 nan 8.370 nan 0.000 0.496 211 G N -0.047 108.868 108.800 0.193 0.000 2.168 211 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.263 211 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.263 211 G C 1.165 176.170 174.900 0.176 0.000 0.977 211 G CA 0.385 45.600 45.100 0.190 0.000 0.659 211 G HN 1.453 nan 8.290 nan 0.000 0.533 212 G N -0.598 108.359 108.800 0.261 0.000 2.144 212 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 212 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 212 G C 0.986 175.988 174.900 0.170 0.000 0.988 212 G CA 1.379 46.630 45.100 0.252 0.000 0.659 212 G HN 1.197 nan 8.290 nan 0.000 0.522 213 K N 0.555 121.035 120.400 0.133 0.000 2.001 213 K HA 0.051 4.370 4.320 -0.001 0.000 0.214 213 K C 2.861 179.519 176.600 0.098 0.000 1.050 213 K CA 2.309 58.651 56.287 0.091 0.000 0.934 213 K CB -0.477 32.066 32.500 0.072 0.000 0.718 213 K HN 0.803 nan 8.250 nan 0.000 0.443 214 A N 0.957 123.843 122.820 0.111 0.000 1.908 214 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 214 A C 2.358 180.013 177.584 0.119 0.000 1.181 214 A CA 2.084 54.179 52.037 0.098 0.000 0.627 214 A CB -0.895 18.159 19.000 0.090 0.000 0.818 214 A HN 0.574 nan 8.150 nan 0.000 0.445 215 A N -0.063 122.869 122.820 0.185 0.000 1.883 215 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 215 A C 2.245 179.923 177.584 0.156 0.000 1.186 215 A CA 1.591 53.762 52.037 0.223 0.000 0.624 215 A CB -0.499 18.748 19.000 0.412 0.000 0.822 215 A HN 0.570 nan 8.150 nan 0.000 0.444 216 R N -0.363 120.212 120.500 0.125 0.000 2.120 216 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 216 R C 1.881 178.219 176.300 0.063 0.000 1.123 216 R CA 1.594 57.745 56.100 0.085 0.000 0.975 216 R CB -0.238 30.097 30.300 0.059 0.000 0.866 216 R HN 0.708 nan 8.270 nan 0.000 0.446 217 E N -0.017 120.217 120.200 0.058 0.000 2.216 217 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 217 E C 1.465 178.079 176.600 0.025 0.000 0.973 217 E CA 0.558 56.980 56.400 0.037 0.000 0.851 217 E CB 0.355 30.075 29.700 0.033 0.000 0.804 217 E HN 0.255 nan 8.360 nan 0.000 0.477 218 K N 0.166 120.585 120.400 0.032 0.000 2.365 218 K HA 0.129 4.448 4.320 -0.001 0.000 0.195 218 K C 0.237 176.826 176.600 -0.017 0.000 1.079 218 K CA -0.254 56.036 56.287 0.006 0.000 0.979 218 K CB 0.562 33.072 32.500 0.016 0.000 0.929 218 K HN -0.058 nan 8.250 nan 0.000 0.523 219 L N 2.609 123.846 121.223 0.023 0.000 2.369 219 L HA 0.058 4.397 4.340 -0.001 0.000 0.279 219 L C 0.759 177.617 176.870 -0.019 0.000 1.108 219 L CA 0.390 55.239 54.840 0.014 0.000 0.852 219 L CB 0.690 42.818 42.059 0.113 0.000 1.169 219 L HN -0.097 nan 8.230 nan 0.000 0.452 220 K N 4.418 124.728 120.400 -0.149 0.000 2.243 220 K HA 0.188 4.507 4.320 -0.001 0.000 0.201 220 K C -0.224 176.390 176.600 0.023 0.000 1.051 220 K CA 0.494 56.708 56.287 -0.121 0.000 0.970 220 K CB -0.067 32.244 32.500 -0.314 0.000 0.755 220 K HN 0.494 nan 8.250 nan 0.000 0.465 221 L N 0.105 121.375 121.223 0.078 0.000 2.588 221 L HA 0.384 4.723 4.340 -0.001 0.000 0.263 221 L C -1.884 175.181 176.870 0.324 0.000 0.935 221 L CA -0.313 54.663 54.840 0.227 0.000 0.891 221 L CB 1.826 44.050 42.059 0.275 0.000 1.318 221 L HN -0.102 nan 8.230 nan 0.000 0.409 222 L N 5.696 127.140 121.223 0.369 0.000 2.388 222 L HA 0.491 4.830 4.340 -0.001 0.000 0.267 222 L C -1.690 175.488 176.870 0.514 0.000 0.995 222 L CA -0.458 54.631 54.840 0.414 0.000 0.864 222 L CB 1.169 43.478 42.059 0.416 0.000 1.216 222 L HN 0.782 nan 8.230 nan 0.000 0.430 223 F N 6.517 126.664 119.950 0.327 0.000 2.332 223 F HA 0.539 5.065 4.527 -0.001 0.000 0.368 223 F C -0.542 175.404 175.800 0.244 0.000 1.110 223 F CA -0.639 57.556 58.000 0.325 0.000 1.087 223 F CB 0.835 40.097 39.000 0.436 0.000 1.235 223 F HN 0.255 nan 8.300 nan 0.000 0.470 224 I N 6.440 126.986 120.570 -0.040 0.000 2.339 224 I HA 0.640 4.809 4.170 -0.001 0.000 0.290 224 I C -0.334 175.659 176.117 -0.207 0.000 0.994 224 I CA -0.571 60.722 61.300 -0.012 0.000 1.191 224 I CB 1.403 39.673 38.000 0.449 0.000 1.343 224 I HN 0.668 nan 8.210 nan 0.000 0.458 225 A N 5.358 128.009 122.820 -0.280 0.000 2.454 225 A HA 0.880 5.199 4.320 -0.001 0.000 0.302 225 A C -1.255 176.276 177.584 -0.088 0.000 1.079 225 A CA -0.500 51.400 52.037 -0.227 0.000 0.731 225 A CB 2.103 20.997 19.000 -0.177 0.000 1.299 225 A HN 0.808 nan 8.150 nan 0.000 0.413 226 C N -0.028 119.167 119.300 -0.175 0.000 3.303 226 C HA 0.720 5.179 4.460 -0.001 0.000 0.340 226 C C 0.329 175.188 174.990 -0.218 0.000 1.274 226 C CA 0.259 59.218 59.018 -0.098 0.000 1.234 226 C CB 1.052 28.798 27.740 0.010 0.000 1.532 226 C HN 1.687 nan 8.230 nan 0.000 0.483 227 G N 1.571 110.273 108.800 -0.163 0.000 2.395 227 G HA2 0.456 4.415 3.960 -0.001 0.000 0.283 227 G HA3 0.456 4.415 3.960 -0.001 0.000 0.283 227 G C 0.968 175.782 174.900 -0.144 0.000 1.178 227 G CA 0.595 45.572 45.100 -0.205 0.000 0.837 227 G HN 1.333 nan 8.290 nan 0.000 0.518 228 T N -0.447 114.012 114.554 -0.159 0.000 3.007 228 T HA -0.112 4.237 4.350 -0.001 0.000 0.270 228 T C 1.426 176.084 174.700 -0.069 0.000 1.107 228 T CA 0.993 63.029 62.100 -0.107 0.000 1.118 228 T CB -0.027 68.775 68.868 -0.110 0.000 0.889 228 T HN 0.315 nan 8.240 nan 0.000 0.506 229 N N 1.288 119.943 118.700 -0.075 0.000 2.280 229 N HA 0.121 4.860 4.740 -0.001 0.000 0.192 229 N C -0.210 175.280 175.510 -0.033 0.000 1.109 229 N CA -0.017 53.000 53.050 -0.054 0.000 0.855 229 N CB -0.043 38.406 38.487 -0.064 0.000 0.974 229 N HN 0.492 nan 8.380 nan 0.000 0.482 230 D N -0.145 120.245 120.400 -0.017 0.000 2.348 230 D HA 0.114 4.754 4.640 -0.001 0.000 0.253 230 D C 0.584 176.902 176.300 0.031 0.000 1.161 230 D CA 0.200 54.220 54.000 0.032 0.000 0.876 230 D CB 1.050 41.906 40.800 0.094 0.000 1.160 230 D HN -0.034 nan 8.370 nan 0.000 0.459 231 S N 3.019 118.725 115.700 0.009 0.000 2.442 231 S HA -0.089 4.380 4.470 -0.001 0.000 0.236 231 S C 1.760 176.394 174.600 0.057 0.000 1.007 231 S CA 0.587 58.792 58.200 0.009 0.000 0.965 231 S CB 0.050 63.238 63.200 -0.020 0.000 0.773 231 S HN 0.568 nan 8.310 nan 0.000 0.504 232 L N 0.851 122.137 121.223 0.106 0.000 2.592 232 L HA 0.291 4.630 4.340 -0.001 0.000 0.227 232 L C 1.820 178.847 176.870 0.262 0.000 1.127 232 L CA 0.028 55.020 54.840 0.253 0.000 0.884 232 L CB -0.416 41.792 42.059 0.248 0.000 1.065 232 L HN 0.264 nan 8.230 nan 0.000 0.457 233 I N 0.909 121.567 120.570 0.146 0.000 2.300 233 I HA -0.286 3.883 4.170 -0.001 0.000 0.252 233 I C 2.262 178.445 176.117 0.110 0.000 1.119 233 I CA 1.590 62.970 61.300 0.133 0.000 1.384 233 I CB -0.026 38.017 38.000 0.072 0.000 1.062 233 I HN 0.329 nan 8.210 nan 0.000 0.426 234 G N 0.219 109.007 108.800 -0.020 0.000 2.462 234 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 234 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 234 G C 1.264 176.009 174.900 -0.259 0.000 1.121 234 G CA 0.763 45.753 45.100 -0.185 0.000 0.758 234 G HN 0.413 nan 8.290 nan 0.000 0.559 235 F N 1.170 121.159 119.950 0.065 0.000 2.098 235 F HA 0.128 4.654 4.527 -0.001 0.000 0.294 235 F C 2.905 178.744 175.800 0.065 0.000 1.107 235 F CA 1.040 59.068 58.000 0.046 0.000 1.234 235 F CB -0.784 38.247 39.000 0.051 0.000 1.002 235 F HN 0.149 nan 8.300 nan 0.000 0.472 236 G N -1.108 107.904 108.800 0.353 0.000 2.432 236 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.219 236 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.219 236 G C 1.494 176.513 174.900 0.198 0.000 1.135 236 G CA 0.744 46.073 45.100 0.382 0.000 0.767 236 G HN 0.247 nan 8.290 nan 0.000 0.550 237 Q N 1.289 121.186 119.800 0.161 0.000 2.050 237 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 237 Q C 2.614 178.607 176.000 -0.011 0.000 0.980 237 Q CA 1.993 57.831 55.803 0.059 0.000 0.840 237 Q CB -0.350 28.454 28.738 0.110 0.000 0.898 237 Q HN 0.663 nan 8.270 nan 0.000 0.424 238 R N -1.300 119.186 120.500 -0.022 0.000 2.115 238 R HA -0.012 4.328 4.340 -0.001 0.000 0.230 238 R C 1.891 178.167 176.300 -0.039 0.000 1.111 238 R CA 1.401 57.477 56.100 -0.040 0.000 0.976 238 R CB -0.689 29.577 30.300 -0.058 0.000 0.870 238 R HN 0.113 nan 8.270 nan 0.000 0.445 239 V N 1.606 121.482 119.914 -0.063 0.000 2.358 239 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 239 V C 2.633 178.682 176.094 -0.075 0.000 1.047 239 V CA 2.093 64.340 62.300 -0.088 0.000 1.035 239 V CB -0.937 30.708 31.823 -0.296 0.000 0.658 239 V HN 0.542 nan 8.190 nan 0.000 0.452 240 H N 0.727 119.655 119.070 -0.236 0.000 2.319 240 H HA -0.202 4.354 4.556 -0.001 0.000 0.299 240 H C 2.256 177.449 175.328 -0.226 0.000 1.092 240 H CA 2.176 58.003 56.048 -0.369 0.000 1.302 240 H CB 0.130 29.398 29.762 -0.823 0.000 1.373 240 H HN 0.548 nan 8.280 nan 0.000 0.497 241 E N -0.420 119.569 120.200 -0.352 0.000 2.110 241 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 241 E C 2.081 178.536 176.600 -0.243 0.000 0.988 241 E CA 1.166 57.369 56.400 -0.328 0.000 0.804 241 E CB -0.265 29.354 29.700 -0.136 0.000 0.745 241 E HN 0.532 nan 8.360 nan 0.000 0.458 242 Y N 0.608 120.746 120.300 -0.270 0.000 2.200 242 Y HA -0.260 4.290 4.550 -0.001 0.000 0.290 242 Y C 2.252 177.937 175.900 -0.358 0.000 1.137 242 Y CA 1.295 59.238 58.100 -0.262 0.000 1.163 242 Y CB -0.292 38.036 38.460 -0.220 0.000 0.988 242 Y HN 0.042 nan 8.280 nan 0.000 0.518 243 C N -0.899 118.219 119.300 -0.303 0.000 2.422 243 C HA -0.134 4.325 4.460 -0.001 0.000 0.279 243 C C 2.748 177.571 174.990 -0.279 0.000 1.305 243 C CA 1.061 59.838 59.018 -0.403 0.000 1.757 243 C CB -1.155 26.217 27.740 -0.614 0.000 1.962 243 C HN 0.502 nan 8.230 nan 0.000 0.499 244 V N 1.161 120.913 119.914 -0.270 0.000 2.323 244 V HA -0.142 3.978 4.120 -0.001 0.000 0.244 244 V C 2.685 178.657 176.094 -0.205 0.000 1.041 244 V CA 2.141 64.337 62.300 -0.173 0.000 1.025 244 V CB -1.167 30.513 31.823 -0.238 0.000 0.656 244 V HN 0.563 nan 8.190 nan 0.000 0.451 245 A N -0.052 122.598 122.820 -0.283 0.000 2.015 245 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 245 A C 1.758 179.146 177.584 -0.327 0.000 1.163 245 A CA 1.531 53.402 52.037 -0.277 0.000 0.646 245 A CB -0.397 18.428 19.000 -0.291 0.000 0.806 245 A HN 0.605 nan 8.150 nan 0.000 0.448 246 N N 0.547 118.975 118.700 -0.454 0.000 2.238 246 N HA 0.019 4.758 4.740 -0.001 0.000 0.222 246 N C -0.739 174.620 175.510 -0.252 0.000 1.133 246 N CA -0.049 52.747 53.050 -0.423 0.000 0.854 246 N CB 0.112 38.165 38.487 -0.724 0.000 1.041 246 N HN 0.365 nan 8.380 nan 0.000 0.510 247 N N 0.984 119.577 118.700 -0.179 0.000 2.714 247 N HA -0.191 4.548 4.740 -0.001 0.000 0.253 247 N C -0.721 174.758 175.510 -0.051 0.000 1.024 247 N CA 0.743 53.742 53.050 -0.085 0.000 0.726 247 N CB -1.374 37.075 38.487 -0.064 0.000 0.908 247 N HN 0.438 nan 8.380 nan 0.000 0.542 248 I N 0.707 121.243 120.570 -0.056 0.000 2.328 248 I HA 0.112 4.281 4.170 -0.001 0.000 0.287 248 I C 0.748 176.974 176.117 0.183 0.000 1.012 248 I CA -0.773 60.531 61.300 0.005 0.000 1.195 248 I CB 1.172 39.093 38.000 -0.133 0.000 1.350 248 I HN 0.031 nan 8.210 nan 0.000 0.464 249 N N 7.258 126.066 118.700 0.181 0.000 2.454 249 N HA 0.090 4.830 4.740 -0.001 0.000 0.260 249 N C -0.578 175.144 175.510 0.353 0.000 1.218 249 N CA 0.621 53.803 53.050 0.220 0.000 0.904 249 N CB 0.369 38.935 38.487 0.131 0.000 1.065 249 N HN 0.635 nan 8.380 nan 0.000 0.462 250 H N -0.266 118.909 119.070 0.175 0.000 2.887 250 H HA 0.414 4.969 4.556 -0.001 0.000 0.290 250 H C -1.746 173.749 175.328 0.278 0.000 1.429 250 H CA -0.867 55.328 56.048 0.245 0.000 1.137 250 H CB 0.035 29.967 29.762 0.284 0.000 1.824 250 H HN 0.144 nan 8.280 nan 0.000 0.520 251 V N 1.782 121.864 119.914 0.280 0.000 2.444 251 V HA 0.255 4.374 4.120 -0.001 0.000 0.294 251 V C -1.266 175.075 176.094 0.413 0.000 1.022 251 V CA -0.659 61.804 62.300 0.271 0.000 0.850 251 V CB 1.201 33.288 31.823 0.440 0.000 0.992 251 V HN 0.684 nan 8.190 nan 0.000 0.426 252 Y N 4.956 125.343 120.300 0.146 0.000 2.328 252 Y HA 0.626 5.176 4.550 -0.001 0.000 0.333 252 Y C -1.230 174.769 175.900 0.164 0.000 0.958 252 Y CA -1.691 56.479 58.100 0.116 0.000 1.167 252 Y CB 1.495 39.905 38.460 -0.084 0.000 1.151 252 Y HN 0.741 nan 8.280 nan 0.000 0.470 253 W N 8.813 129.895 121.300 -0.364 0.000 2.619 253 W HA 0.666 5.325 4.660 -0.001 0.000 0.327 253 W C -2.209 174.064 176.519 -0.410 0.000 1.027 253 W CA -1.492 55.681 57.345 -0.287 0.000 1.233 253 W CB 1.113 30.569 29.460 -0.007 0.000 1.370 253 W HN 0.474 nan 8.180 nan 0.000 0.453 254 L N 7.928 128.726 121.223 -0.708 0.000 2.287 254 L HA 0.469 4.808 4.340 -0.001 0.000 0.287 254 L C 0.103 176.474 176.870 -0.832 0.000 1.022 254 L CA -0.951 53.463 54.840 -0.709 0.000 0.814 254 L CB 1.359 43.126 42.059 -0.486 0.000 1.217 254 L HN 0.292 nan 8.230 nan 0.000 0.420 255 I N 4.114 124.203 120.570 -0.803 0.000 2.322 255 I HA 0.073 4.243 4.170 -0.001 0.000 0.292 255 I C 0.114 176.008 176.117 -0.372 0.000 1.060 255 I CA -0.644 60.251 61.300 -0.675 0.000 1.309 255 I CB 0.827 38.456 38.000 -0.619 0.000 1.415 255 I HN 0.525 nan 8.210 nan 0.000 0.492 256 Q N 5.432 125.067 119.800 -0.276 0.000 2.239 256 Q HA 0.083 4.422 4.340 -0.001 0.000 0.286 256 Q C 1.220 177.133 176.000 -0.144 0.000 1.102 256 Q CA 0.708 56.407 55.803 -0.173 0.000 0.936 256 Q CB 0.472 29.140 28.738 -0.117 0.000 1.127 256 Q HN 1.020 nan 8.270 nan 0.000 0.380 257 G N 2.289 111.013 108.800 -0.126 0.000 2.184 257 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 257 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 257 G C 0.572 175.396 174.900 -0.125 0.000 0.975 257 G CA -0.042 44.994 45.100 -0.106 0.000 0.642 257 G HN 0.882 nan 8.290 nan 0.000 0.536 258 G N 0.280 108.980 108.800 -0.167 0.000 2.441 258 G HA2 0.628 4.587 3.960 -0.001 0.000 0.243 258 G HA3 0.628 4.587 3.960 -0.001 0.000 0.243 258 G C 0.716 175.509 174.900 -0.178 0.000 1.281 258 G CA 0.680 45.664 45.100 -0.194 0.000 0.854 258 G HN 1.170 nan 8.290 nan 0.000 0.560 259 G N -0.722 107.954 108.800 -0.206 0.000 2.795 259 G HA2 0.408 4.368 3.960 -0.001 0.000 0.267 259 G HA3 0.408 4.368 3.960 -0.001 0.000 0.267 259 G C -0.598 174.146 174.900 -0.260 0.000 1.362 259 G CA -0.734 44.261 45.100 -0.175 0.000 1.048 259 G HN 0.701 nan 8.290 nan 0.000 0.547 260 H N 0.212 119.109 119.070 -0.289 0.000 2.745 260 H HA 0.427 4.982 4.556 -0.001 0.000 0.235 260 H C -0.731 174.173 175.328 -0.706 0.000 1.815 260 H CA -0.186 55.670 56.048 -0.319 0.000 1.321 260 H CB -0.649 29.090 29.762 -0.038 0.000 1.716 260 H HN 0.555 nan 8.280 nan 0.000 0.546 261 D N -0.766 118.763 120.400 -1.453 0.000 2.677 261 D HA 0.039 4.678 4.640 -0.001 0.000 0.298 261 D C 0.085 175.374 176.300 -1.685 0.000 1.250 261 D CA -0.820 52.328 54.000 -1.421 0.000 0.888 261 D CB -0.142 40.338 40.800 -0.533 0.000 1.397 261 D HN 0.091 nan 8.370 nan 0.000 0.461 262 F N -0.426 119.130 119.950 -0.655 0.000 2.546 262 F HA 0.067 4.594 4.527 -0.001 0.000 0.298 262 F C 1.605 177.289 175.800 -0.194 0.000 1.120 262 F CA 0.466 58.317 58.000 -0.248 0.000 1.456 262 F CB -0.367 38.615 39.000 -0.030 0.000 1.088 262 F HN 0.264 nan 8.300 nan 0.000 0.572 263 N N -0.812 117.801 118.700 -0.145 0.000 2.550 263 N HA -0.062 4.678 4.740 -0.001 0.000 0.186 263 N C 1.522 176.961 175.510 -0.119 0.000 1.110 263 N CA 0.447 53.455 53.050 -0.070 0.000 0.912 263 N CB 0.127 38.554 38.487 -0.099 0.000 0.968 263 N HN 0.085 nan 8.380 nan 0.000 0.448 264 V N -1.577 118.154 119.914 -0.304 0.000 3.013 264 V HA 0.057 4.177 4.120 -0.001 0.000 0.238 264 V C 1.272 177.358 176.094 -0.015 0.000 1.161 264 V CA 0.304 62.448 62.300 -0.260 0.000 1.170 264 V CB -0.085 31.452 31.823 -0.476 0.000 0.917 264 V HN 0.331 nan 8.190 nan 0.000 0.478 265 W N 1.153 122.446 121.300 -0.013 0.000 2.402 265 W HA 0.009 4.668 4.660 -0.001 0.000 0.286 265 W C 2.220 178.972 176.519 0.388 0.000 1.221 265 W CA 0.691 58.080 57.345 0.075 0.000 1.257 265 W CB -0.825 28.407 29.460 -0.381 0.000 1.120 265 W HN 0.277 nan 8.180 nan 0.000 0.551 266 K N -0.397 120.351 120.400 0.579 0.000 2.025 266 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 266 K C -0.271 176.695 176.600 0.610 0.000 1.049 266 K CA 1.418 58.086 56.287 0.635 0.000 0.933 266 K CB -1.482 31.338 32.500 0.533 0.000 0.714 266 K HN 0.002 nan 8.250 nan 0.000 0.438 267 P HA -0.118 nan 4.420 nan 0.000 0.218 267 P C 1.217 178.888 177.300 0.619 0.000 1.149 267 P CA 1.430 64.762 63.100 0.387 0.000 0.817 267 P CB -0.130 31.756 31.700 0.310 0.000 0.785 268 G N 0.186 109.376 108.800 0.651 0.000 2.421 268 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 268 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 268 G C 1.446 176.739 174.900 0.656 0.000 1.171 268 G CA 0.616 46.165 45.100 0.749 0.000 0.775 268 G HN 0.231 nan 8.290 nan 0.000 0.543 269 L N -0.601 120.964 121.223 0.570 0.000 2.056 269 L HA 0.079 4.418 4.340 -0.001 0.000 0.207 269 L C 2.443 179.527 176.870 0.357 0.000 1.078 269 L CA 1.716 56.792 54.840 0.393 0.000 0.749 269 L CB -0.684 41.564 42.059 0.315 0.000 0.901 269 L HN 0.430 nan 8.230 nan 0.000 0.433 270 W N 0.832 122.268 121.300 0.227 0.000 2.335 270 W HA -0.275 4.385 4.660 -0.001 0.000 0.311 270 W C 2.259 178.777 176.519 -0.002 0.000 1.213 270 W CA 2.440 59.858 57.345 0.121 0.000 1.274 270 W CB -0.408 29.109 29.460 0.095 0.000 1.148 270 W HN 0.281 nan 8.180 nan 0.000 0.498 271 N N -1.030 117.767 118.700 0.163 0.000 2.171 271 N HA -0.181 4.559 4.740 -0.001 0.000 0.184 271 N C 1.692 176.936 175.510 -0.443 0.000 1.021 271 N CA 1.656 54.552 53.050 -0.256 0.000 0.854 271 N CB -0.821 37.540 38.487 -0.210 0.000 0.994 271 N HN 0.104 nan 8.380 nan 0.000 0.426 272 F N 1.602 121.312 119.950 -0.400 0.000 2.126 272 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 272 F C 1.730 177.351 175.800 -0.298 0.000 1.096 272 F CA 1.194 58.950 58.000 -0.407 0.000 1.255 272 F CB -0.361 38.610 39.000 -0.048 0.000 0.997 272 F HN -0.010 nan 8.300 nan 0.000 0.479 273 L N -0.191 120.886 121.223 -0.242 0.000 2.012 273 L HA -0.296 4.043 4.340 -0.001 0.000 0.210 273 L C 2.545 179.153 176.870 -0.436 0.000 1.073 273 L CA 1.838 56.483 54.840 -0.325 0.000 0.748 273 L CB -0.826 41.125 42.059 -0.181 0.000 0.891 273 L HN 0.244 nan 8.230 nan 0.000 0.431 274 Q N -0.818 118.693 119.800 -0.481 0.000 2.079 274 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 274 Q C 2.289 178.025 176.000 -0.440 0.000 0.974 274 Q CA 1.418 56.938 55.803 -0.472 0.000 0.840 274 Q CB -0.112 28.271 28.738 -0.592 0.000 0.898 274 Q HN 0.531 nan 8.270 nan 0.000 0.430 275 M N -0.122 119.172 119.600 -0.509 0.000 2.229 275 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 275 M C 2.268 178.316 176.300 -0.419 0.000 1.063 275 M CA 1.217 56.254 55.300 -0.439 0.000 1.114 275 M CB -0.182 32.121 32.600 -0.494 0.000 1.387 275 M HN 0.213 nan 8.290 nan 0.000 0.420 276 A N 0.125 122.564 122.820 -0.635 0.000 1.929 276 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 276 A C 1.691 178.965 177.584 -0.517 0.000 1.176 276 A CA 2.052 53.695 52.037 -0.657 0.000 0.628 276 A CB -0.772 17.600 19.000 -1.048 0.000 0.816 276 A HN 0.471 nan 8.150 nan 0.000 0.444 277 D N -0.460 119.683 120.400 -0.429 0.000 2.097 277 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 277 D C 1.912 178.079 176.300 -0.222 0.000 0.989 277 D CA 1.593 55.412 54.000 -0.302 0.000 0.827 277 D CB -0.075 40.576 40.800 -0.249 0.000 0.966 277 D HN 0.596 nan 8.370 nan 0.000 0.456 278 E N -0.237 119.836 120.200 -0.212 0.000 2.110 278 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 278 E C 1.968 178.513 176.600 -0.092 0.000 0.988 278 E CA 0.877 57.190 56.400 -0.145 0.000 0.804 278 E CB -0.129 29.479 29.700 -0.153 0.000 0.745 278 E HN 0.350 nan 8.360 nan 0.000 0.458 279 A N 0.059 122.834 122.820 -0.075 0.000 2.168 279 A HA 0.131 4.450 4.320 -0.001 0.000 0.215 279 A C 1.756 179.416 177.584 0.126 0.000 1.152 279 A CA 1.132 53.203 52.037 0.057 0.000 0.716 279 A CB -0.131 18.979 19.000 0.183 0.000 0.794 279 A HN 0.376 nan 8.150 nan 0.000 0.465 280 G N -1.925 106.872 108.800 -0.005 0.000 2.175 280 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.182 280 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.182 280 G C 0.713 175.535 174.900 -0.131 0.000 1.003 280 G CA 0.418 45.506 45.100 -0.021 0.000 0.666 280 G HN 0.803 nan 8.290 nan 0.000 0.506 281 L N 1.877 122.823 121.223 -0.462 0.000 2.081 281 L HA 0.098 4.437 4.340 -0.001 0.000 0.212 281 L C 2.541 179.279 176.870 -0.219 0.000 1.080 281 L CA 3.488 57.924 54.840 -0.674 0.000 0.754 281 L CB -0.441 41.041 42.059 -0.963 0.000 0.893 281 L HN 0.642 nan 8.230 nan 0.000 0.433 282 T N -3.019 111.451 114.554 -0.141 0.000 3.186 282 T HA 0.213 4.562 4.350 -0.001 0.000 0.257 282 T C 0.825 175.537 174.700 0.020 0.000 1.029 282 T CA -0.663 61.438 62.100 0.002 0.000 0.916 282 T CB -0.362 68.497 68.868 -0.014 0.000 1.041 282 T HN 0.052 nan 8.240 nan 0.000 0.562 283 R N 2.674 123.159 120.500 -0.024 0.000 2.585 283 R HA 0.146 4.485 4.340 -0.001 0.000 0.275 283 R C 0.383 176.716 176.300 0.055 0.000 1.018 283 R CA 0.159 56.250 56.100 -0.014 0.000 1.072 283 R CB 0.290 30.546 30.300 -0.073 0.000 0.953 283 R HN 0.525 nan 8.270 nan 0.000 0.419 284 D N 0.000 120.411 120.400 0.019 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 284 D CA 0.000 54.011 54.000 0.018 0.000 0.868 284 D CB 0.000 40.815 40.800 0.024 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683