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 3cjt_1_N DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGXHKP GREKVGRXXX DATA SEQUENCE EQVLEIAKQK MPXXXXXXLE AAARMIAGSA RSMGVEVVGA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.691 176.600 0.152 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 2 K CB 0.000 32.312 32.500 -0.313 0.000 1.064 3 K N 2.056 122.575 120.400 0.199 0.000 2.185 3 K HA 0.394 4.714 4.320 -0.000 0.000 0.269 3 K C -0.248 176.474 176.600 0.203 0.000 0.987 3 K CA -0.863 55.523 56.287 0.165 0.000 0.865 3 K CB 2.047 34.600 32.500 0.088 0.000 1.090 3 K HN 0.194 nan 8.250 nan 0.000 0.450 4 V N 4.104 124.064 119.914 0.077 0.000 2.455 4 V HA -0.015 4.105 4.120 -0.000 0.000 0.273 4 V C 1.326 177.345 176.094 -0.124 0.000 1.045 4 V CA -0.109 62.113 62.300 -0.130 0.000 0.976 4 V CB 1.006 32.736 31.823 -0.156 0.000 0.993 4 V HN 0.726 nan 8.190 nan 0.000 0.475 5 V N 2.049 121.850 119.914 -0.188 0.000 3.307 5 V HA 0.712 4.832 4.120 -0.000 0.000 0.253 5 V C 0.643 176.544 176.094 -0.322 0.000 1.149 5 V CA 0.829 63.022 62.300 -0.178 0.000 1.112 5 V CB 0.099 31.855 31.823 -0.112 0.000 0.777 5 V HN 0.982 nan 8.190 nan 0.000 0.464 6 A N -0.531 122.042 122.820 -0.411 0.000 2.577 6 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 6 A C -1.280 176.121 177.584 -0.306 0.000 1.060 6 A CA -0.296 51.478 52.037 -0.438 0.000 0.697 6 A CB 1.899 20.358 19.000 -0.902 0.000 1.281 6 A HN 0.469 nan 8.150 nan 0.000 0.402 7 V N 2.246 122.041 119.914 -0.199 0.000 2.350 7 V HA 0.442 4.562 4.120 -0.000 0.000 0.285 7 V C -0.335 175.693 176.094 -0.111 0.000 1.014 7 V CA -0.551 61.665 62.300 -0.140 0.000 0.831 7 V CB 1.348 33.117 31.823 -0.091 0.000 1.000 7 V HN 0.698 nan 8.190 nan 0.000 0.433 8 V N 5.849 125.691 119.914 -0.120 0.000 2.383 8 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 8 V C 0.218 176.257 176.094 -0.092 0.000 1.036 8 V CA -0.765 61.468 62.300 -0.112 0.000 0.889 8 V CB 1.368 33.095 31.823 -0.160 0.000 0.985 8 V HN 0.762 nan 8.190 nan 0.000 0.459 9 K N 6.457 126.819 120.400 -0.064 0.000 2.263 9 K HA 0.676 4.996 4.320 -0.000 0.000 0.272 9 K C -1.067 175.502 176.600 -0.051 0.000 1.033 9 K CA -0.381 55.883 56.287 -0.039 0.000 0.884 9 K CB 1.550 34.039 32.500 -0.017 0.000 1.107 9 K HN 0.502 nan 8.250 nan 0.000 0.460 10 L N 1.879 123.071 121.223 -0.052 0.000 2.301 10 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 10 L C -0.304 176.552 176.870 -0.023 0.000 1.016 10 L CA -1.138 53.663 54.840 -0.065 0.000 0.821 10 L CB 1.986 43.969 42.059 -0.127 0.000 1.346 10 L HN 0.447 nan 8.230 nan 0.000 0.429 11 Q N 2.315 122.096 119.800 -0.032 0.000 2.321 11 Q HA 0.688 5.028 4.340 -0.000 0.000 0.270 11 Q C -1.517 174.461 176.000 -0.036 0.000 1.032 11 Q CA -0.507 55.290 55.803 -0.009 0.000 0.784 11 Q CB 3.097 31.831 28.738 -0.007 0.000 1.264 11 Q HN 0.442 nan 8.270 nan 0.000 0.448 12 L N 2.478 123.694 121.223 -0.011 0.000 2.350 12 L HA 0.623 4.963 4.340 -0.000 0.000 0.260 12 L C -2.484 174.435 176.870 0.081 0.000 1.015 12 L CA -2.545 52.267 54.840 -0.048 0.000 0.821 12 L CB 2.280 44.132 42.059 -0.345 0.000 1.370 12 L HN 0.364 nan 8.230 nan 0.000 0.416 13 P HA 0.159 nan 4.420 nan 0.000 0.276 13 P C -0.711 176.696 177.300 0.179 0.000 1.235 13 P CA -0.369 62.774 63.100 0.071 0.000 0.772 13 P CB 0.898 32.621 31.700 0.038 0.000 0.871 14 A N 3.476 126.355 122.820 0.099 0.000 2.567 14 A HA 0.385 4.705 4.320 -0.000 0.000 0.240 14 A C 1.642 179.245 177.584 0.031 0.000 1.053 14 A CA 0.824 52.880 52.037 0.031 0.000 0.755 14 A CB -1.435 17.537 19.000 -0.046 0.000 0.978 14 A HN 0.890 nan 8.150 nan 0.000 0.507 15 G N 0.664 109.452 108.800 -0.021 0.000 2.189 15 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.267 15 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.267 15 G C 0.667 175.605 174.900 0.062 0.000 0.975 15 G CA 1.329 46.425 45.100 -0.006 0.000 0.644 15 G HN 1.998 nan 8.290 nan 0.000 0.537 16 K N -1.099 119.379 120.400 0.130 0.000 2.592 16 K HA 0.877 5.197 4.320 -0.000 0.000 0.203 16 K C 0.765 177.401 176.600 0.060 0.000 1.070 16 K CA 1.318 57.651 56.287 0.078 0.000 1.062 16 K CB 0.209 32.740 32.500 0.052 0.000 0.814 16 K HN 2.010 nan 8.250 nan 0.000 0.502 17 A N 1.477 124.346 122.820 0.082 0.000 2.531 17 A HA 0.502 4.822 4.320 -0.000 0.000 0.236 17 A C 0.826 178.386 177.584 -0.039 0.000 1.062 17 A CA 0.985 52.981 52.037 -0.067 0.000 0.760 17 A CB -0.288 18.569 19.000 -0.237 0.000 0.995 17 A HN 0.956 nan 8.150 nan 0.000 0.501 18 T N -0.873 113.653 114.554 -0.048 0.000 2.887 18 T HA 0.715 5.065 4.350 -0.000 0.000 0.292 18 T C -2.432 172.252 174.700 -0.027 0.000 1.087 18 T CA -1.313 60.770 62.100 -0.028 0.000 1.009 18 T CB 1.932 70.787 68.868 -0.020 0.000 1.203 18 T HN 0.325 nan 8.240 nan 0.000 0.518 19 P HA 0.235 nan 4.420 nan 0.000 0.245 19 P C 0.585 177.868 177.300 -0.029 0.000 1.212 19 P CA 0.024 63.114 63.100 -0.016 0.000 0.774 19 P CB -0.471 31.224 31.700 -0.008 0.000 0.999 20 A N 1.326 124.128 122.820 -0.030 0.000 2.327 20 A HA 0.409 4.729 4.320 -0.000 0.000 0.255 20 A C -2.215 175.341 177.584 -0.046 0.000 1.099 20 A CA -1.353 50.664 52.037 -0.034 0.000 0.801 20 A CB -1.189 17.794 19.000 -0.027 0.000 1.062 20 A HN 0.019 nan 8.150 nan 0.000 0.496 21 P HA 0.078 nan 4.420 nan 0.000 0.264 21 P C -1.738 175.527 177.300 -0.058 0.000 1.183 21 P CA -0.457 62.610 63.100 -0.055 0.000 0.763 21 P CB 0.153 31.826 31.700 -0.046 0.000 0.807 22 P HA 0.007 nan 4.420 nan 0.000 0.251 22 P C 1.036 178.269 177.300 -0.112 0.000 1.223 22 P CA 0.446 63.494 63.100 -0.086 0.000 0.796 22 P CB 0.236 31.882 31.700 -0.090 0.000 1.068 23 V N 1.154 121.001 119.914 -0.112 0.000 2.270 23 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 23 V C 2.820 178.836 176.094 -0.130 0.000 1.043 23 V CA 2.443 64.661 62.300 -0.137 0.000 1.014 23 V CB -1.723 30.065 31.823 -0.058 0.000 0.645 23 V HN 0.174 nan 8.190 nan 0.000 0.447 24 G N 1.494 110.242 108.800 -0.087 0.000 2.586 24 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 24 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 24 G C 0.116 174.961 174.900 -0.092 0.000 1.216 24 G CA 1.508 46.562 45.100 -0.077 0.000 0.786 24 G HN 0.574 nan 8.290 nan 0.000 0.583 25 P HA 0.032 nan 4.420 nan 0.000 0.217 25 P C 1.988 179.218 177.300 -0.116 0.000 1.151 25 P CA 1.911 64.954 63.100 -0.095 0.000 0.828 25 P CB -0.168 31.485 31.700 -0.079 0.000 0.788 26 A N -0.527 122.218 122.820 -0.125 0.000 1.898 26 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 26 A C 2.169 179.676 177.584 -0.128 0.000 1.181 26 A CA 1.413 53.374 52.037 -0.127 0.000 0.620 26 A CB -1.344 17.564 19.000 -0.154 0.000 0.819 26 A HN 0.103 nan 8.150 nan 0.000 0.442 27 L N -0.838 120.273 121.223 -0.188 0.000 2.168 27 L HA 0.167 4.507 4.340 -0.000 0.000 0.203 27 L C 2.692 179.487 176.870 -0.125 0.000 1.078 27 L CA 1.488 56.206 54.840 -0.203 0.000 0.780 27 L CB -0.992 40.854 42.059 -0.355 0.000 0.939 27 L HN 0.360 nan 8.230 nan 0.000 0.451 28 G N -1.250 107.477 108.800 -0.122 0.000 2.450 28 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 28 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 28 G C 1.491 176.318 174.900 -0.120 0.000 1.130 28 G CA 0.791 45.834 45.100 -0.095 0.000 0.760 28 G HN 0.428 nan 8.290 nan 0.000 0.557 29 Q N -0.309 119.376 119.800 -0.191 0.000 2.135 29 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 29 Q C 1.434 177.170 176.000 -0.441 0.000 0.981 29 Q CA 1.238 56.834 55.803 -0.346 0.000 0.856 29 Q CB -0.111 28.333 28.738 -0.489 0.000 0.902 29 Q HN 0.653 nan 8.270 nan 0.000 0.425 30 H N -2.037 116.995 119.070 -0.063 0.000 2.505 30 H HA 0.229 4.785 4.556 -0.000 0.000 0.286 30 H C 0.873 176.189 175.328 -0.021 0.000 1.072 30 H CA 0.558 56.581 56.048 -0.043 0.000 1.141 30 H CB 0.916 30.644 29.762 -0.056 0.000 1.550 30 H HN 0.509 nan 8.280 nan 0.000 0.547 31 G N 1.280 110.098 108.800 0.030 0.000 2.168 31 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 31 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 31 G C 0.619 175.553 174.900 0.056 0.000 0.997 31 G CA 0.322 45.442 45.100 0.034 0.000 0.708 31 G HN 0.695 nan 8.290 nan 0.000 0.520 32 A N -0.301 122.540 122.820 0.036 0.000 2.386 32 A HA 0.550 4.870 4.320 -0.000 0.000 0.248 32 A C 0.759 178.348 177.584 0.009 0.000 1.082 32 A CA 0.231 52.292 52.037 0.040 0.000 0.789 32 A CB 0.301 19.225 19.000 -0.127 0.000 1.025 32 A HN 0.653 nan 8.150 nan 0.000 0.490 33 N N 1.730 120.517 118.700 0.146 0.000 2.406 33 N HA 0.070 4.810 4.740 -0.000 0.000 0.269 33 N C 0.905 176.462 175.510 0.079 0.000 1.210 33 N CA 0.036 53.183 53.050 0.162 0.000 0.966 33 N CB -0.227 38.436 38.487 0.293 0.000 1.293 33 N HN 0.562 nan 8.380 nan 0.000 0.491 34 I N 2.527 123.103 120.570 0.011 0.000 2.127 34 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 34 I C 2.088 178.251 176.117 0.077 0.000 1.075 34 I CA 1.125 62.425 61.300 0.000 0.000 1.334 34 I CB -0.121 37.870 38.000 -0.015 0.000 1.040 34 I HN 0.479 nan 8.210 nan 0.000 0.405 35 M N 0.554 120.200 119.600 0.076 0.000 2.229 35 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 35 M C 2.039 178.404 176.300 0.109 0.000 1.063 35 M CA 1.694 57.038 55.300 0.074 0.000 1.114 35 M CB -0.439 32.195 32.600 0.057 0.000 1.387 35 M HN 0.101 nan 8.290 nan 0.000 0.420 36 E N -0.526 119.784 120.200 0.183 0.000 2.051 36 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 36 E C 1.835 178.636 176.600 0.335 0.000 0.991 36 E CA 1.657 58.217 56.400 0.265 0.000 0.799 36 E CB -0.650 29.269 29.700 0.364 0.000 0.748 36 E HN 0.490 nan 8.360 nan 0.000 0.449 37 F N 0.280 120.363 119.950 0.221 0.000 2.095 37 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 37 F C 2.042 177.818 175.800 -0.041 0.000 1.104 37 F CA 1.591 59.619 58.000 0.047 0.000 1.232 37 F CB -0.718 38.069 39.000 -0.357 0.000 0.987 37 F HN -0.043 nan 8.300 nan 0.000 0.475 38 V N 0.947 120.755 119.914 -0.176 0.000 2.231 38 V HA -0.392 3.728 4.120 -0.000 0.000 0.248 38 V C 2.463 178.460 176.094 -0.162 0.000 1.054 38 V CA 2.637 64.800 62.300 -0.228 0.000 1.015 38 V CB -0.817 30.976 31.823 -0.050 0.000 0.638 38 V HN 0.314 nan 8.190 nan 0.000 0.444 39 K N 0.017 120.385 120.400 -0.052 0.000 2.032 39 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 39 K C 2.263 178.856 176.600 -0.012 0.000 1.048 39 K CA 1.629 57.909 56.287 -0.011 0.000 0.927 39 K CB -0.472 32.047 32.500 0.032 0.000 0.712 39 K HN 0.502 nan 8.250 nan 0.000 0.441 40 A N 0.779 123.605 122.820 0.009 0.000 1.897 40 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 40 A C 2.011 179.626 177.584 0.051 0.000 1.181 40 A CA 0.996 53.104 52.037 0.118 0.000 0.620 40 A CB -0.672 18.545 19.000 0.362 0.000 0.821 40 A HN 0.351 nan 8.150 nan 0.000 0.443 41 F N 1.634 121.258 119.950 -0.543 0.000 2.095 41 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 41 F C 1.984 177.634 175.800 -0.251 0.000 1.104 41 F CA 2.221 59.850 58.000 -0.618 0.000 1.232 41 F CB -0.214 38.067 39.000 -1.199 0.000 0.987 41 F HN 0.210 nan 8.300 nan 0.000 0.475 42 N N 0.711 119.357 118.700 -0.091 0.000 2.244 42 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 42 N C 1.953 177.395 175.510 -0.113 0.000 1.016 42 N CA 1.328 54.326 53.050 -0.087 0.000 0.866 42 N CB -0.806 37.681 38.487 0.000 0.000 0.980 42 N HN 0.445 nan 8.380 nan 0.000 0.430 43 A N 0.773 123.552 122.820 -0.068 0.000 1.898 43 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 43 A C 2.227 179.773 177.584 -0.063 0.000 1.181 43 A CA 1.764 53.777 52.037 -0.041 0.000 0.620 43 A CB -0.716 18.287 19.000 0.004 0.000 0.819 43 A HN 0.294 nan 8.150 nan 0.000 0.442 44 A N -0.692 122.085 122.820 -0.072 0.000 2.119 44 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 44 A C 1.828 179.308 177.584 -0.175 0.000 1.152 44 A CA 1.863 53.858 52.037 -0.068 0.000 0.708 44 A CB -0.650 18.389 19.000 0.065 0.000 0.805 44 A HN 0.780 nan 8.150 nan 0.000 0.460 45 T N -4.780 109.592 114.554 -0.303 0.000 3.252 45 T HA 0.556 4.906 4.350 -0.000 0.000 0.286 45 T C 1.173 175.761 174.700 -0.187 0.000 1.013 45 T CA 0.543 62.452 62.100 -0.318 0.000 0.914 45 T CB 0.434 68.930 68.868 -0.620 0.000 1.131 45 T HN 0.348 nan 8.240 nan 0.000 0.529 46 A N 2.183 124.927 122.820 -0.127 0.000 2.066 46 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 46 A C 1.942 179.496 177.584 -0.050 0.000 1.157 46 A CA 0.657 52.650 52.037 -0.075 0.000 0.670 46 A CB -0.327 18.641 19.000 -0.053 0.000 0.804 46 A HN 0.484 nan 8.150 nan 0.000 0.453 47 N N -1.034 117.635 118.700 -0.052 0.000 2.214 47 N HA 0.237 4.977 4.740 -0.000 0.000 0.214 47 N C 0.560 176.055 175.510 -0.024 0.000 1.132 47 N CA 0.204 53.236 53.050 -0.031 0.000 0.856 47 N CB 0.458 38.929 38.487 -0.027 0.000 1.020 47 N HN 0.496 nan 8.380 nan 0.000 0.509 48 M N -0.656 118.923 119.600 -0.034 0.000 2.404 48 M HA 0.217 4.697 4.480 -0.000 0.000 0.271 48 M C 1.083 177.385 176.300 0.004 0.000 1.128 48 M CA -0.216 55.072 55.300 -0.020 0.000 0.982 48 M CB 0.682 33.253 32.600 -0.047 0.000 1.445 48 M HN 0.111 nan 8.290 nan 0.000 0.495 49 G N 1.627 110.431 108.800 0.005 0.000 2.561 49 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.289 49 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.289 49 G C -0.046 174.871 174.900 0.028 0.000 1.169 49 G CA 0.389 45.504 45.100 0.024 0.000 0.980 49 G HN 0.462 nan 8.290 nan 0.000 0.550 50 D N 1.986 122.421 120.400 0.058 0.000 2.501 50 D HA 0.531 5.171 4.640 -0.000 0.000 0.226 50 D C 1.201 177.528 176.300 0.046 0.000 1.198 50 D CA 0.681 54.716 54.000 0.059 0.000 0.830 50 D CB 0.195 41.042 40.800 0.079 0.000 1.014 50 D HN 0.828 nan 8.370 nan 0.000 0.496 51 A N 0.594 123.420 122.820 0.010 0.000 2.466 51 A HA 0.211 4.531 4.320 -0.000 0.000 0.238 51 A C 0.526 177.898 177.584 -0.352 0.000 1.074 51 A CA -0.061 51.851 52.037 -0.208 0.000 0.774 51 A CB 0.217 19.173 19.000 -0.073 0.000 1.015 51 A HN 0.211 nan 8.150 nan 0.000 0.498 52 I N 1.457 121.587 120.570 -0.734 0.000 2.471 52 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 52 I C -0.517 175.485 176.117 -0.193 0.000 1.079 52 I CA 0.041 61.107 61.300 -0.390 0.000 1.398 52 I CB 0.975 38.719 38.000 -0.426 0.000 1.403 52 I HN 0.224 nan 8.210 nan 0.000 0.530 53 V N 8.882 128.795 119.914 -0.002 0.000 2.326 53 V HA 0.295 4.415 4.120 -0.000 0.000 0.281 53 V C -2.231 173.960 176.094 0.161 0.000 1.015 53 V CA -1.830 60.530 62.300 0.101 0.000 0.823 53 V CB 1.218 33.145 31.823 0.172 0.000 1.009 53 V HN 0.564 nan 8.190 nan 0.000 0.436 54 P HA 0.300 nan 4.420 nan 0.000 0.271 54 P C -0.838 176.573 177.300 0.185 0.000 1.216 54 P CA 0.006 63.171 63.100 0.109 0.000 0.776 54 P CB 1.306 33.049 31.700 0.071 0.000 0.881 55 V N 2.560 122.582 119.914 0.179 0.000 2.752 55 V HA 0.270 4.390 4.120 -0.000 0.000 0.302 55 V C -1.327 174.863 176.094 0.160 0.000 1.133 55 V CA -0.536 61.923 62.300 0.266 0.000 0.919 55 V CB 1.934 34.020 31.823 0.438 0.000 1.026 55 V HN 0.425 nan 8.190 nan 0.000 0.429 56 E N 6.259 126.570 120.200 0.185 0.000 2.113 56 E HA 0.505 4.855 4.350 -0.000 0.000 0.273 56 E C -1.258 175.427 176.600 0.142 0.000 0.924 56 E CA -0.624 55.838 56.400 0.104 0.000 0.764 56 E CB 2.179 31.927 29.700 0.080 0.000 1.104 56 E HN 0.569 nan 8.360 nan 0.000 0.406 57 I N 2.335 122.915 120.570 0.018 0.000 2.321 57 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 57 I C 0.153 176.252 176.117 -0.030 0.000 0.998 57 I CA -0.148 61.162 61.300 0.016 0.000 1.227 57 I CB 1.583 39.412 38.000 -0.285 0.000 1.368 57 I HN 0.271 nan 8.210 nan 0.000 0.466 58 T N 7.271 121.840 114.554 0.025 0.000 2.743 58 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 58 T C 0.014 174.559 174.700 -0.259 0.000 0.972 58 T CA -0.264 61.743 62.100 -0.155 0.000 0.967 58 T CB 0.336 69.130 68.868 -0.123 0.000 0.926 58 T HN 0.253 nan 8.240 nan 0.000 0.459 59 I N 3.215 123.553 120.570 -0.385 0.000 2.493 59 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 59 I C -0.725 175.111 176.117 -0.467 0.000 0.998 59 I CA -1.088 60.051 61.300 -0.268 0.000 1.137 59 I CB 1.456 39.359 38.000 -0.162 0.000 1.310 59 I HN 0.548 nan 8.210 nan 0.000 0.445 60 Y N 2.233 122.567 120.300 0.057 0.000 2.596 60 Y HA 0.497 5.047 4.550 -0.000 0.000 0.326 60 Y C 1.217 177.139 175.900 0.038 0.000 1.167 60 Y CA -0.706 57.413 58.100 0.033 0.000 1.246 60 Y CB 1.161 39.642 38.460 0.035 0.000 1.347 60 Y HN 0.580 nan 8.280 nan 0.000 0.515 61 A N 0.028 122.972 122.820 0.206 0.000 2.066 61 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 61 A C 1.260 178.910 177.584 0.110 0.000 1.157 61 A CA 1.705 53.814 52.037 0.121 0.000 0.670 61 A CB -0.698 18.358 19.000 0.093 0.000 0.804 61 A HN 0.786 nan 8.150 nan 0.000 0.453 62 D N -2.288 118.188 120.400 0.126 0.000 2.368 62 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 62 D C 0.773 177.145 176.300 0.120 0.000 1.112 62 D CA -0.053 54.006 54.000 0.099 0.000 0.834 62 D CB -0.181 40.661 40.800 0.071 0.000 0.953 62 D HN 0.446 nan 8.370 nan 0.000 0.505 63 R N -1.047 119.548 120.500 0.158 0.000 3.080 63 R HA -0.126 4.214 4.340 -0.000 0.000 0.484 63 R C 0.241 176.704 176.300 0.272 0.000 0.617 63 R CA 0.874 57.083 56.100 0.182 0.000 1.389 63 R CB -2.367 28.019 30.300 0.143 0.000 2.070 63 R HN 0.363 nan 8.270 nan 0.000 0.394 64 S N 1.031 116.885 115.700 0.256 0.000 2.584 64 S HA 0.544 5.014 4.470 -0.000 0.000 0.270 64 S C 0.052 174.923 174.600 0.452 0.000 1.346 64 S CA -0.061 58.294 58.200 0.259 0.000 1.018 64 S CB 0.665 63.936 63.200 0.118 0.000 0.899 64 S HN 0.388 nan 8.310 nan 0.000 0.542 65 F N -1.953 118.164 119.950 0.278 0.000 2.693 65 F HA 0.793 5.320 4.527 -0.000 0.000 0.309 65 F C -0.606 175.373 175.800 0.299 0.000 1.129 65 F CA -0.668 57.488 58.000 0.260 0.000 0.948 65 F CB 1.185 40.265 39.000 0.135 0.000 1.315 65 F HN 0.848 nan 8.300 nan 0.000 0.447 66 T N -0.330 114.457 114.554 0.388 0.000 2.888 66 T HA 0.884 5.234 4.350 -0.000 0.000 0.288 66 T C -1.186 173.818 174.700 0.508 0.000 1.063 66 T CA -0.737 61.533 62.100 0.284 0.000 1.010 66 T CB 2.279 71.238 68.868 0.151 0.000 1.214 66 T HN 1.349 nan 8.240 nan 0.000 0.533 67 F N -1.162 118.965 119.950 0.296 0.000 2.631 67 F HA 0.836 5.363 4.527 -0.000 0.000 0.308 67 F C -2.088 173.842 175.800 0.217 0.000 1.097 67 F CA -1.389 56.790 58.000 0.299 0.000 0.952 67 F CB 1.283 40.583 39.000 0.500 0.000 1.307 67 F HN 0.519 nan 8.300 nan 0.000 0.450 68 V N 1.645 121.751 119.914 0.320 0.000 2.638 68 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 68 V C -0.345 175.944 176.094 0.324 0.000 1.052 68 V CA -0.419 61.991 62.300 0.184 0.000 0.885 68 V CB 2.141 34.020 31.823 0.093 0.000 0.999 68 V HN 1.085 nan 8.190 nan 0.000 0.424 69 T N 2.236 116.962 114.554 0.287 0.000 2.922 69 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 69 T C -0.426 174.359 174.700 0.141 0.000 1.005 69 T CA -0.839 61.416 62.100 0.258 0.000 1.061 69 T CB 1.832 70.830 68.868 0.216 0.000 1.007 69 T HN 0.472 nan 8.240 nan 0.000 0.502 70 K N 1.102 121.576 120.400 0.124 0.000 2.316 70 K HA 0.521 4.841 4.320 -0.000 0.000 0.234 70 K C 0.252 176.888 176.600 0.061 0.000 1.054 70 K CA -0.741 55.594 56.287 0.080 0.000 0.879 70 K CB 1.604 34.149 32.500 0.075 0.000 1.252 70 K HN 0.907 nan 8.250 nan 0.000 0.471 71 T N -0.209 114.374 114.554 0.049 0.000 2.910 71 T HA 0.293 4.643 4.350 -0.000 0.000 0.293 71 T C -2.441 172.288 174.700 0.048 0.000 1.015 71 T CA -1.668 60.459 62.100 0.045 0.000 1.094 71 T CB 0.480 69.374 68.868 0.044 0.000 0.968 71 T HN 0.143 nan 8.240 nan 0.000 0.521 72 P HA 0.163 nan 4.420 nan 0.000 0.266 72 P C -2.406 174.948 177.300 0.089 0.000 1.193 72 P CA -0.967 62.156 63.100 0.039 0.000 0.770 72 P CB -0.776 30.980 31.700 0.094 0.000 0.836 73 P HA -0.128 nan 4.420 nan 0.000 0.264 73 P C 0.710 178.090 177.300 0.134 0.000 1.179 73 P CA 0.577 63.738 63.100 0.102 0.000 0.763 73 P CB 0.276 32.037 31.700 0.102 0.000 0.806 74 A N 3.586 126.460 122.820 0.090 0.000 1.884 74 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 74 A C 2.220 179.849 177.584 0.075 0.000 1.197 74 A CA 2.778 54.859 52.037 0.073 0.000 0.637 74 A CB -1.828 17.202 19.000 0.050 0.000 0.827 74 A HN 0.636 nan 8.150 nan 0.000 0.450 75 S N -1.926 113.822 115.700 0.080 0.000 2.399 75 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 75 S C 1.896 176.545 174.600 0.080 0.000 1.022 75 S CA 1.417 59.657 58.200 0.067 0.000 0.983 75 S CB -0.822 62.416 63.200 0.064 0.000 0.803 75 S HN 0.648 nan 8.310 nan 0.000 0.480 76 Y N 2.429 122.742 120.300 0.021 0.000 2.181 76 Y HA -0.012 4.538 4.550 -0.000 0.000 0.288 76 Y C 1.947 177.858 175.900 0.019 0.000 1.146 76 Y CA 1.446 59.559 58.100 0.022 0.000 1.164 76 Y CB -0.374 38.102 38.460 0.026 0.000 0.982 76 Y HN 0.215 nan 8.280 nan 0.000 0.515 77 L N -0.735 120.509 121.223 0.034 0.000 2.072 77 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 77 L C 2.388 179.207 176.870 -0.086 0.000 1.079 77 L CA 1.145 55.966 54.840 -0.032 0.000 0.752 77 L CB -0.568 41.532 42.059 0.068 0.000 0.906 77 L HN 0.200 nan 8.230 nan 0.000 0.436 78 I N -0.161 120.383 120.570 -0.044 0.000 2.118 78 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 78 I C 2.793 178.864 176.117 -0.077 0.000 1.070 78 I CA 1.532 62.806 61.300 -0.043 0.000 1.327 78 I CB -0.337 37.653 38.000 -0.016 0.000 1.034 78 I HN 0.183 nan 8.210 nan 0.000 0.405 79 R N 0.483 120.917 120.500 -0.109 0.000 2.096 79 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 79 R C 2.318 178.514 176.300 -0.174 0.000 1.127 79 R CA 1.359 57.385 56.100 -0.122 0.000 0.968 79 R CB -0.212 30.018 30.300 -0.117 0.000 0.861 79 R HN 0.147 nan 8.270 nan 0.000 0.440 80 K N 0.472 120.696 120.400 -0.293 0.000 2.103 80 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 80 K C 1.816 178.331 176.600 -0.141 0.000 1.052 80 K CA 1.387 57.510 56.287 -0.273 0.000 0.945 80 K CB -0.085 32.156 32.500 -0.432 0.000 0.722 80 K HN 0.150 nan 8.250 nan 0.000 0.443 81 A N 0.145 122.897 122.820 -0.113 0.000 2.015 81 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 81 A C 2.109 179.664 177.584 -0.049 0.000 1.163 81 A CA 1.574 53.573 52.037 -0.063 0.000 0.646 81 A CB -0.573 18.400 19.000 -0.044 0.000 0.806 81 A HN 0.376 nan 8.150 nan 0.000 0.448 82 A N -1.861 120.926 122.820 -0.054 0.000 2.251 82 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 82 A C 1.718 179.281 177.584 -0.034 0.000 1.187 82 A CA 1.115 53.130 52.037 -0.037 0.000 0.823 82 A CB -0.766 18.215 19.000 -0.032 0.000 0.846 82 A HN 1.813 nan 8.150 nan 0.000 0.486 83 G N -0.715 108.057 108.800 -0.047 0.000 2.143 83 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 83 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 83 G C 0.025 174.904 174.900 -0.034 0.000 0.991 83 G CA 0.189 45.266 45.100 -0.039 0.000 0.689 83 G HN 0.460 nan 8.290 nan 0.000 0.522 84 L N 1.516 122.714 121.223 -0.041 0.000 2.363 84 L HA 0.410 4.750 4.340 -0.000 0.000 0.286 84 L C 0.936 177.787 176.870 -0.032 0.000 1.106 84 L CA -0.102 54.725 54.840 -0.022 0.000 0.859 84 L CB 0.199 42.250 42.059 -0.014 0.000 1.223 84 L HN 0.600 nan 8.230 nan 0.000 0.446 85 E N 4.225 124.408 120.200 -0.028 0.000 2.299 85 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 85 E C -0.993 175.578 176.600 -0.049 0.000 0.944 85 E CA -1.118 55.260 56.400 -0.037 0.000 0.815 85 E CB 2.207 31.879 29.700 -0.047 0.000 1.252 85 E HN 0.300 nan 8.360 nan 0.000 0.418 86 K N 0.911 121.287 120.400 -0.041 0.000 2.249 86 K HA 0.358 4.678 4.320 -0.000 0.000 0.280 86 K C 0.309 176.828 176.600 -0.136 0.000 1.033 86 K CA 0.742 56.999 56.287 -0.050 0.000 0.946 86 K CB 0.363 32.863 32.500 0.000 0.000 1.005 86 K HN 0.835 nan 8.250 nan 0.000 0.469 90 K N 1.305 121.787 120.400 0.136 0.000 2.477 90 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 90 K C -2.668 173.962 176.600 0.051 0.000 0.952 90 K CA -2.035 54.294 56.287 0.069 0.000 0.826 90 K CB 1.354 33.880 32.500 0.043 0.000 1.331 90 K HN 0.285 nan 8.250 nan 0.000 0.437 91 P HA 0.280 nan 4.420 nan 0.000 0.267 91 P C 0.039 177.349 177.300 0.018 0.000 1.200 91 P CA 0.511 63.623 63.100 0.020 0.000 0.772 91 P CB 0.434 32.143 31.700 0.015 0.000 0.855 92 G N 1.088 109.895 108.800 0.012 0.000 2.542 92 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 92 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 92 G C -0.571 174.337 174.900 0.012 0.000 1.286 92 G CA -0.831 44.275 45.100 0.010 0.000 0.904 92 G HN 0.661 nan 8.290 nan 0.000 0.577 93 R N 1.523 122.030 120.500 0.012 0.000 2.566 93 R HA 0.261 4.601 4.340 -0.000 0.000 0.273 93 R C 0.459 176.772 176.300 0.021 0.000 0.981 93 R CA 0.980 57.088 56.100 0.013 0.000 1.091 93 R CB 0.170 30.476 30.300 0.011 0.000 0.924 93 R HN 0.754 nan 8.270 nan 0.000 0.411 94 E N 2.034 122.247 120.200 0.021 0.000 2.321 94 E HA 0.235 4.585 4.350 -0.000 0.000 0.278 94 E C -1.139 175.476 176.600 0.024 0.000 0.902 94 E CA -0.639 55.781 56.400 0.033 0.000 0.758 94 E CB 1.567 31.300 29.700 0.055 0.000 1.213 94 E HN 0.272 nan 8.360 nan 0.000 0.426 95 K N 1.987 122.402 120.400 0.025 0.000 2.172 95 K HA 0.346 4.666 4.320 -0.000 0.000 0.276 95 K C -0.334 176.276 176.600 0.018 0.000 1.013 95 K CA -0.710 55.587 56.287 0.016 0.000 0.913 95 K CB 1.880 34.387 32.500 0.012 0.000 1.055 95 K HN 0.233 nan 8.250 nan 0.000 0.461 96 V N 1.840 121.761 119.914 0.011 0.000 3.237 96 V HA 0.069 4.189 4.120 -0.000 0.000 0.305 96 V C 0.936 177.034 176.094 0.006 0.000 1.096 96 V CA 0.131 62.436 62.300 0.009 0.000 1.130 96 V CB 1.237 33.063 31.823 0.004 0.000 1.048 96 V HN 0.954 nan 8.190 nan 0.000 0.484 97 G N 2.722 111.524 108.800 0.004 0.000 2.476 97 G HA2 0.650 4.610 3.960 -0.000 0.000 0.269 97 G HA3 0.650 4.610 3.960 -0.000 0.000 0.269 97 G C -0.449 174.448 174.900 -0.004 0.000 1.195 97 G CA -0.469 44.630 45.100 -0.002 0.000 0.843 97 G HN 0.933 nan 8.290 nan 0.000 0.545 103 Q N 2.957 122.755 119.800 -0.003 0.000 2.189 103 Q HA 0.251 4.591 4.340 -0.000 0.000 0.221 103 Q C 1.122 177.122 176.000 0.000 0.000 0.848 103 Q CA 0.635 56.437 55.803 -0.002 0.000 1.007 103 Q CB 0.282 29.016 28.738 -0.005 0.000 1.116 103 Q HN 0.365 nan 8.270 nan 0.000 0.481 104 V N 0.471 120.385 119.914 0.001 0.000 2.287 104 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 104 V C 2.412 178.510 176.094 0.006 0.000 1.053 104 V CA 2.165 64.467 62.300 0.003 0.000 1.027 104 V CB -0.520 31.305 31.823 0.003 0.000 0.646 104 V HN 0.741 nan 8.190 nan 0.000 0.447 105 L N 0.419 121.646 121.223 0.005 0.000 1.989 105 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 105 L C 2.709 179.584 176.870 0.008 0.000 1.071 105 L CA 2.408 57.252 54.840 0.007 0.000 0.749 105 L CB -0.957 41.105 42.059 0.005 0.000 0.890 105 L HN 0.561 nan 8.230 nan 0.000 0.431 106 E N 0.659 120.864 120.200 0.008 0.000 2.153 106 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 106 E C 2.138 178.746 176.600 0.014 0.000 0.988 106 E CA 1.416 57.822 56.400 0.010 0.000 0.811 106 E CB -0.387 29.319 29.700 0.009 0.000 0.746 106 E HN 0.510 nan 8.360 nan 0.000 0.466 107 I N 1.319 121.898 120.570 0.014 0.000 2.353 107 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 107 I C 2.612 178.742 176.117 0.022 0.000 1.119 107 I CA 0.911 62.224 61.300 0.020 0.000 1.417 107 I CB -0.221 37.789 38.000 0.018 0.000 1.078 107 I HN 0.277 nan 8.210 nan 0.000 0.421 108 A N 0.524 123.354 122.820 0.017 0.000 1.902 108 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 108 A C 2.280 179.874 177.584 0.017 0.000 1.181 108 A CA 1.407 53.453 52.037 0.016 0.000 0.623 108 A CB -0.359 18.649 19.000 0.013 0.000 0.818 108 A HN 0.247 nan 8.150 nan 0.000 0.443 109 K N -0.754 119.655 120.400 0.015 0.000 2.283 109 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 109 K C 2.069 178.679 176.600 0.017 0.000 1.048 109 K CA 1.265 57.560 56.287 0.014 0.000 0.948 109 K CB -0.034 32.474 32.500 0.012 0.000 0.742 109 K HN 0.679 nan 8.250 nan 0.000 0.458 110 Q N 0.177 119.990 119.800 0.021 0.000 2.376 110 Q HA -0.016 4.324 4.340 -0.000 0.000 0.206 110 Q C 1.124 177.142 176.000 0.030 0.000 0.921 110 Q CA 0.615 56.434 55.803 0.026 0.000 0.911 110 Q CB 0.543 29.299 28.738 0.031 0.000 1.032 110 Q HN -0.059 nan 8.270 nan 0.000 0.510 111 K N -0.177 120.241 120.400 0.029 0.000 2.353 111 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 111 K C 1.486 178.101 176.600 0.026 0.000 1.031 111 K CA 0.006 56.312 56.287 0.032 0.000 1.079 111 K CB 0.222 32.743 32.500 0.035 0.000 0.857 111 K HN 0.267 nan 8.250 nan 0.000 0.535 112 M N 1.633 121.246 119.600 0.022 0.000 2.059 112 M HA -0.051 4.429 4.480 -0.000 0.000 0.259 112 M C -1.110 175.201 176.300 0.018 0.000 1.072 112 M CA 1.463 56.774 55.300 0.018 0.000 1.117 112 M CB -0.695 31.914 32.600 0.015 0.000 1.320 112 M HN -0.059 nan 8.290 nan 0.000 0.408 121 E N -0.312 119.892 120.200 0.006 0.000 2.968 121 E HA 0.506 4.856 4.350 -0.000 0.000 0.202 121 E C 0.211 176.815 176.600 0.005 0.000 0.979 121 E CA 0.594 56.997 56.400 0.006 0.000 1.192 121 E CB 1.605 31.308 29.700 0.005 0.000 1.059 121 E HN 0.256 nan 8.360 nan 0.000 0.470 122 A N 0.283 123.106 122.820 0.006 0.000 2.654 122 A HA 0.528 4.848 4.320 -0.000 0.000 0.203 122 A C 1.496 179.084 177.584 0.007 0.000 1.306 122 A CA 0.400 52.440 52.037 0.006 0.000 1.041 122 A CB 0.074 19.078 19.000 0.005 0.000 1.217 122 A HN 0.227 nan 8.150 nan 0.000 0.510 123 A N 0.100 122.925 122.820 0.008 0.000 2.206 123 A HA 0.478 4.798 4.320 -0.000 0.000 0.211 123 A C 1.891 179.481 177.584 0.010 0.000 1.158 123 A CA 1.399 53.441 52.037 0.009 0.000 0.761 123 A CB -0.459 18.547 19.000 0.010 0.000 0.801 123 A HN 1.331 nan 8.150 nan 0.000 0.473 124 A N -0.516 122.309 122.820 0.009 0.000 2.206 124 A HA 0.007 4.327 4.320 -0.000 0.000 0.211 124 A C 2.049 179.638 177.584 0.008 0.000 1.158 124 A CA 0.801 52.843 52.037 0.008 0.000 0.761 124 A CB -0.427 18.577 19.000 0.007 0.000 0.801 124 A HN 0.427 nan 8.150 nan 0.000 0.473 125 R N -0.742 119.763 120.500 0.007 0.000 2.153 125 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 125 R C 1.917 178.222 176.300 0.008 0.000 1.072 125 R CA 0.957 57.061 56.100 0.007 0.000 0.990 125 R CB -0.248 30.055 30.300 0.006 0.000 0.889 125 R HN 0.603 nan 8.270 nan 0.000 0.452 126 M N 0.339 119.944 119.600 0.009 0.000 2.077 126 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 126 M C 1.844 178.151 176.300 0.011 0.000 1.070 126 M CA 1.526 56.832 55.300 0.010 0.000 1.125 126 M CB -0.149 32.458 32.600 0.012 0.000 1.339 126 M HN 0.037 nan 8.290 nan 0.000 0.409 127 I N 1.051 121.628 120.570 0.012 0.000 2.208 127 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 127 I C 2.672 178.794 176.117 0.008 0.000 1.097 127 I CA 1.758 63.065 61.300 0.012 0.000 1.363 127 I CB -0.822 37.185 38.000 0.012 0.000 1.051 127 I HN 0.337 nan 8.210 nan 0.000 0.413 128 A N 0.047 122.871 122.820 0.007 0.000 1.898 128 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 128 A C 2.469 180.056 177.584 0.005 0.000 1.181 128 A CA 1.763 53.802 52.037 0.005 0.000 0.620 128 A CB -1.503 17.500 19.000 0.004 0.000 0.819 128 A HN 0.448 nan 8.150 nan 0.000 0.442 129 G N -1.238 107.566 108.800 0.006 0.000 2.448 129 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 129 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 129 G C 1.725 176.629 174.900 0.007 0.000 1.135 129 G CA 1.189 46.292 45.100 0.006 0.000 0.784 129 G HN 0.474 nan 8.290 nan 0.000 0.543 130 S N 0.653 116.358 115.700 0.008 0.000 2.395 130 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 130 S C 2.737 177.341 174.600 0.008 0.000 1.027 130 S CA 0.892 59.098 58.200 0.010 0.000 0.965 130 S CB -0.141 63.067 63.200 0.013 0.000 0.812 130 S HN 0.526 nan 8.310 nan 0.000 0.482 131 A N 1.614 124.437 122.820 0.005 0.000 1.929 131 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 131 A C 2.088 179.673 177.584 0.001 0.000 1.176 131 A CA 1.011 53.049 52.037 0.002 0.000 0.628 131 A CB -0.316 18.684 19.000 -0.000 0.000 0.816 131 A HN 0.356 nan 8.150 nan 0.000 0.444 132 R N 0.224 120.726 120.500 0.002 0.000 2.153 132 R HA -0.040 4.300 4.340 -0.000 0.000 0.218 132 R C 1.777 178.078 176.300 0.002 0.000 1.072 132 R CA 1.144 57.245 56.100 0.002 0.000 0.990 132 R CB -0.118 30.183 30.300 0.002 0.000 0.889 132 R HN 0.637 nan 8.270 nan 0.000 0.452 133 S N -0.716 114.986 115.700 0.004 0.000 2.710 133 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 133 S C 1.387 175.990 174.600 0.004 0.000 0.948 133 S CA 0.087 58.289 58.200 0.004 0.000 0.949 133 S CB 0.265 63.468 63.200 0.005 0.000 0.778 133 S HN 0.217 nan 8.310 nan 0.000 0.498 134 M N 0.852 120.454 119.600 0.004 0.000 2.491 134 M HA 0.342 4.822 4.480 -0.000 0.000 0.259 134 M C 0.748 177.050 176.300 0.003 0.000 1.163 134 M CA 0.199 55.501 55.300 0.004 0.000 1.109 134 M CB 0.762 33.364 32.600 0.003 0.000 1.353 134 M HN 0.450 nan 8.290 nan 0.000 0.500 135 G N 1.227 110.027 108.800 0.001 0.000 2.468 135 G HA2 0.533 4.493 3.960 -0.000 0.000 0.320 135 G HA3 0.533 4.493 3.960 -0.000 0.000 0.320 135 G C -1.113 173.787 174.900 -0.000 0.000 1.137 135 G CA -0.352 44.748 45.100 0.001 0.000 0.984 135 G HN 0.038 nan 8.290 nan 0.000 0.462 136 V N 2.494 122.408 119.914 -0.001 0.000 2.617 136 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 136 V C 0.362 176.455 176.094 -0.002 0.000 1.048 136 V CA -0.778 61.521 62.300 -0.003 0.000 0.964 136 V CB 1.806 33.625 31.823 -0.006 0.000 1.004 136 V HN 0.704 nan 8.190 nan 0.000 0.466 137 E N 1.962 122.160 120.200 -0.002 0.000 2.331 137 E HA 0.408 4.758 4.350 -0.000 0.000 0.272 137 E C -1.143 175.455 176.600 -0.003 0.000 1.036 137 E CA -0.310 56.088 56.400 -0.002 0.000 0.864 137 E CB 1.882 31.581 29.700 -0.002 0.000 1.035 137 E HN 0.386 nan 8.360 nan 0.000 0.408 138 V N 3.324 123.237 119.914 -0.002 0.000 2.513 138 V HA 0.075 4.195 4.120 -0.000 0.000 0.299 138 V C 0.966 177.059 176.094 -0.001 0.000 1.035 138 V CA -0.433 61.865 62.300 -0.002 0.000 0.889 138 V CB 1.691 33.513 31.823 -0.001 0.000 0.988 138 V HN 0.576 nan 8.190 nan 0.000 0.440 139 V N 2.874 122.787 119.914 -0.002 0.000 2.426 139 V HA 0.181 4.301 4.120 -0.000 0.000 0.242 139 V C 1.449 177.542 176.094 -0.000 0.000 1.036 139 V CA 1.419 63.719 62.300 -0.001 0.000 1.044 139 V CB -0.462 31.360 31.823 -0.002 0.000 0.688 139 V HN 0.918 nan 8.190 nan 0.000 0.462 140 G N -0.834 107.966 108.800 -0.000 0.000 2.562 140 G HA2 0.617 4.577 3.960 -0.000 0.000 0.275 140 G HA3 0.617 4.577 3.960 -0.000 0.000 0.275 140 G C -0.517 174.383 174.900 0.001 0.000 1.196 140 G CA 0.508 45.608 45.100 0.000 0.000 0.908 140 G HN 0.644 nan 8.290 nan 0.000 0.524 141 A N 0.000 122.821 122.820 0.001 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 52.038 52.037 0.001 0.000 0.836 141 A CB 0.000 19.001 19.000 0.001 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486