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 3ee3_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.930 174.900 0.049 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 1 L N 1.675 122.927 121.223 0.047 0.000 2.385 1 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 1 L C 0.438 177.348 176.870 0.067 0.000 1.106 1 L CA 0.325 55.202 54.840 0.062 0.000 0.856 1 L CB 0.443 42.530 42.059 0.047 0.000 1.186 1 L HN 0.373 nan 8.230 nan 0.000 0.453 2 Q N 4.851 124.703 119.800 0.088 0.000 2.333 2 Q HA 0.645 4.985 4.340 -0.000 0.000 0.266 2 Q C -0.828 175.220 176.000 0.080 0.000 1.053 2 Q CA -1.030 54.817 55.803 0.073 0.000 0.890 2 Q CB 2.018 30.793 28.738 0.061 0.000 1.337 2 Q HN 0.515 nan 8.270 nan 0.000 0.474 3 R N 0.080 120.616 120.500 0.059 0.000 2.599 3 R HA 0.597 4.937 4.340 -0.000 0.000 0.295 3 R C -0.917 175.412 176.300 0.049 0.000 0.963 3 R CA -0.459 55.675 56.100 0.055 0.000 0.883 3 R CB 2.290 32.612 30.300 0.035 0.000 1.171 3 R HN 0.499 nan 8.270 nan 0.000 0.450 4 T N 1.662 116.248 114.554 0.054 0.000 2.906 4 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 4 T C -1.553 173.205 174.700 0.097 0.000 1.075 4 T CA -0.671 61.462 62.100 0.055 0.000 1.005 4 T CB 1.477 70.342 68.868 -0.005 0.000 1.136 4 T HN 0.374 nan 8.240 nan 0.000 0.498 5 L N 3.932 125.235 121.223 0.133 0.000 2.296 5 L HA 0.805 5.145 4.340 -0.000 0.000 0.286 5 L C -1.120 175.867 176.870 0.195 0.000 1.023 5 L CA -0.384 54.569 54.840 0.190 0.000 0.812 5 L CB 1.174 43.407 42.059 0.290 0.000 1.223 5 L HN 0.439 nan 8.230 nan 0.000 0.421 6 V N 6.184 126.200 119.914 0.171 0.000 2.513 6 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 6 V C -0.190 175.937 176.094 0.056 0.000 1.035 6 V CA -0.591 61.805 62.300 0.160 0.000 0.889 6 V CB 1.856 33.833 31.823 0.258 0.000 0.988 6 V HN 0.581 nan 8.190 nan 0.000 0.440 7 L N 5.218 126.466 121.223 0.041 0.000 2.313 7 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 7 L C -0.682 176.190 176.870 0.004 0.000 1.013 7 L CA -0.673 54.097 54.840 -0.118 0.000 0.816 7 L CB 1.749 43.609 42.059 -0.331 0.000 1.236 7 L HN 0.388 nan 8.230 nan 0.000 0.419 8 I N 3.452 124.040 120.570 0.030 0.000 2.337 8 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 8 I C 0.457 176.650 176.117 0.127 0.000 1.046 8 I CA -0.237 61.114 61.300 0.085 0.000 1.324 8 I CB 0.746 38.792 38.000 0.077 0.000 1.409 8 I HN 0.590 nan 8.210 nan 0.000 0.494 9 K N 7.660 128.124 120.400 0.106 0.000 2.126 9 K HA 0.267 4.587 4.320 -0.000 0.000 0.257 9 K C -1.492 175.190 176.600 0.137 0.000 1.007 9 K CA -1.333 54.986 56.287 0.052 0.000 0.928 9 K CB 0.593 33.155 32.500 0.104 0.000 1.013 9 K HN 0.204 nan 8.250 nan 0.000 0.473 10 P HA -0.215 nan 4.420 nan 0.000 0.219 10 P C 0.413 177.868 177.300 0.258 0.000 1.146 10 P CA 1.288 64.414 63.100 0.043 0.000 0.808 10 P CB 0.082 31.629 31.700 -0.256 0.000 0.779 11 D N -0.177 120.436 120.400 0.354 0.000 2.178 11 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 11 D C 1.788 178.210 176.300 0.203 0.000 0.974 11 D CA 1.386 55.574 54.000 0.314 0.000 0.841 11 D CB -1.105 39.883 40.800 0.313 0.000 0.953 11 D HN 0.113 nan 8.370 nan 0.000 0.478 12 A N 0.335 123.261 122.820 0.175 0.000 1.908 12 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 12 A C 2.110 179.691 177.584 -0.004 0.000 1.181 12 A CA 1.200 53.262 52.037 0.041 0.000 0.627 12 A CB -1.160 17.809 19.000 -0.052 0.000 0.818 12 A HN 0.221 nan 8.150 nan 0.000 0.445 13 F N -0.329 119.664 119.950 0.071 0.000 2.146 13 F HA -0.089 4.437 4.527 -0.000 0.000 0.298 13 F C 2.481 178.320 175.800 0.065 0.000 1.096 13 F CA 1.637 59.682 58.000 0.074 0.000 1.275 13 F CB -0.169 38.882 39.000 0.085 0.000 1.008 13 F HN 0.297 nan 8.300 nan 0.000 0.480 14 E N 0.576 120.929 120.200 0.256 0.000 2.072 14 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 14 E C 1.871 178.537 176.600 0.110 0.000 0.985 14 E CA 0.868 57.367 56.400 0.164 0.000 0.801 14 E CB 0.001 29.791 29.700 0.149 0.000 0.750 14 E HN 0.366 nan 8.360 nan 0.000 0.452 15 R N -0.018 120.538 120.500 0.093 0.000 2.320 15 R HA 0.108 4.448 4.340 -0.000 0.000 0.211 15 R C 0.359 176.678 176.300 0.033 0.000 0.931 15 R CA 0.295 56.428 56.100 0.055 0.000 1.071 15 R CB 0.245 30.573 30.300 0.047 0.000 1.025 15 R HN -0.055 nan 8.270 nan 0.000 0.495 16 S N 0.624 116.344 115.700 0.034 0.000 3.631 16 S HA -0.137 4.333 4.470 -0.000 0.000 0.366 16 S C 0.426 175.005 174.600 -0.034 0.000 0.993 16 S CA 0.440 58.640 58.200 -0.000 0.000 1.167 16 S CB -1.152 62.056 63.200 0.013 0.000 0.909 16 S HN 0.408 nan 8.310 nan 0.000 0.478 17 L N -0.490 120.698 121.223 -0.058 0.000 2.769 17 L HA 0.165 4.505 4.340 -0.000 0.000 0.240 17 L C 1.817 178.622 176.870 -0.108 0.000 1.163 17 L CA -0.086 54.717 54.840 -0.061 0.000 0.962 17 L CB 0.241 42.282 42.059 -0.030 0.000 1.258 17 L HN 0.312 nan 8.230 nan 0.000 0.513 18 V N 0.595 120.390 119.914 -0.199 0.000 2.287 18 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 18 V C 2.709 178.726 176.094 -0.127 0.000 1.053 18 V CA 2.229 64.373 62.300 -0.261 0.000 1.027 18 V CB -0.649 30.881 31.823 -0.487 0.000 0.646 18 V HN 0.566 nan 8.190 nan 0.000 0.447 19 A N -0.021 122.744 122.820 -0.091 0.000 1.969 19 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 19 A C 2.187 179.755 177.584 -0.026 0.000 1.169 19 A CA 1.788 53.798 52.037 -0.044 0.000 0.635 19 A CB -0.460 18.520 19.000 -0.034 0.000 0.810 19 A HN 0.605 nan 8.150 nan 0.000 0.445 20 E N 0.407 120.588 120.200 -0.032 0.000 2.110 20 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 20 E C 1.616 178.206 176.600 -0.017 0.000 0.988 20 E CA 1.504 57.892 56.400 -0.021 0.000 0.804 20 E CB -0.370 29.317 29.700 -0.021 0.000 0.745 20 E HN 0.645 nan 8.360 nan 0.000 0.458 21 I N -0.167 120.389 120.570 -0.023 0.000 2.233 21 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 21 I C 2.475 178.591 176.117 -0.001 0.000 1.093 21 I CA 1.132 62.423 61.300 -0.015 0.000 1.380 21 I CB -0.236 37.754 38.000 -0.017 0.000 1.067 21 I HN 0.190 nan 8.210 nan 0.000 0.413 22 M N 0.256 119.868 119.600 0.020 0.000 2.159 22 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 22 M C 2.371 178.700 176.300 0.048 0.000 1.063 22 M CA 1.846 57.189 55.300 0.072 0.000 1.110 22 M CB -0.865 31.795 32.600 0.099 0.000 1.374 22 M HN 0.368 nan 8.290 nan 0.000 0.411 23 G N 0.529 109.343 108.800 0.023 0.000 2.442 23 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 23 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 23 G C 1.683 176.587 174.900 0.006 0.000 1.141 23 G CA 0.705 45.814 45.100 0.015 0.000 0.763 23 G HN 0.410 nan 8.290 nan 0.000 0.554 24 R N -0.304 120.193 120.500 -0.006 0.000 2.090 24 R HA 0.135 4.475 4.340 -0.000 0.000 0.228 24 R C 2.553 178.843 176.300 -0.017 0.000 1.110 24 R CA 0.832 56.925 56.100 -0.011 0.000 0.973 24 R CB -0.298 29.991 30.300 -0.018 0.000 0.869 24 R HN 0.386 nan 8.270 nan 0.000 0.440 25 I N 0.640 121.174 120.570 -0.061 0.000 2.163 25 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 25 I C 2.539 178.655 176.117 -0.001 0.000 1.081 25 I CA 1.293 62.517 61.300 -0.127 0.000 1.353 25 I CB -0.326 37.378 38.000 -0.493 0.000 1.054 25 I HN 0.222 nan 8.210 nan 0.000 0.407 26 E N 1.542 121.753 120.200 0.019 0.000 2.086 26 E HA -0.291 4.059 4.350 -0.000 0.000 0.200 26 E C 2.107 178.722 176.600 0.025 0.000 1.012 26 E CA 1.626 58.062 56.400 0.061 0.000 0.812 26 E CB 0.048 29.788 29.700 0.067 0.000 0.743 26 E HN 0.355 nan 8.360 nan 0.000 0.453 27 K N 0.095 120.503 120.400 0.012 0.000 2.280 27 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 27 K C 1.903 178.490 176.600 -0.023 0.000 1.047 27 K CA 0.813 57.097 56.287 -0.005 0.000 0.942 27 K CB -0.028 32.470 32.500 -0.003 0.000 0.739 27 K HN -0.025 nan 8.250 nan 0.000 0.457 28 K N 0.863 121.259 120.400 -0.006 0.000 2.505 28 K HA -0.017 4.303 4.320 -0.000 0.000 0.192 28 K C 0.026 176.475 176.600 -0.251 0.000 1.025 28 K CA 0.195 56.452 56.287 -0.051 0.000 1.086 28 K CB -0.067 32.492 32.500 0.099 0.000 0.840 28 K HN 0.161 nan 8.250 nan 0.000 0.514 29 N N -0.868 117.719 118.700 -0.188 0.000 2.901 29 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 29 N C -1.087 174.214 175.510 -0.347 0.000 1.044 29 N CA -0.070 52.830 53.050 -0.250 0.000 0.847 29 N CB -0.897 37.428 38.487 -0.270 0.000 1.127 29 N HN 0.027 nan 8.380 nan 0.000 0.562 30 F N 1.585 121.518 119.950 -0.028 0.000 2.399 30 F HA 0.376 4.902 4.527 -0.000 0.000 0.342 30 F C 1.044 176.915 175.800 0.119 0.000 1.106 30 F CA 0.005 58.011 58.000 0.009 0.000 1.196 30 F CB 0.763 39.702 39.000 -0.101 0.000 1.163 30 F HN -0.251 nan 8.300 nan 0.000 0.547 31 K N 3.470 124.081 120.400 0.351 0.000 2.156 31 K HA 0.508 4.828 4.320 -0.000 0.000 0.250 31 K C -0.586 176.180 176.600 0.277 0.000 0.955 31 K CA -0.657 55.783 56.287 0.255 0.000 0.855 31 K CB 2.255 34.830 32.500 0.125 0.000 1.101 31 K HN 0.542 nan 8.250 nan 0.000 0.434 32 I N 2.290 122.932 120.570 0.121 0.000 2.396 32 I HA -0.043 4.127 4.170 -0.000 0.000 0.289 32 I C 1.507 177.575 176.117 -0.082 0.000 1.056 32 I CA -0.207 61.030 61.300 -0.104 0.000 1.365 32 I CB 0.752 38.674 38.000 -0.129 0.000 1.407 32 I HN 0.420 nan 8.210 nan 0.000 0.509 33 V N 1.107 120.936 119.914 -0.141 0.000 3.379 33 V HA 0.311 4.430 4.120 -0.000 0.000 0.249 33 V C 0.671 176.651 176.094 -0.191 0.000 1.184 33 V CA 0.342 62.568 62.300 -0.122 0.000 1.106 33 V CB 0.443 32.215 31.823 -0.084 0.000 0.826 33 V HN 0.605 nan 8.190 nan 0.000 0.465 34 S N 0.746 116.250 115.700 -0.326 0.000 2.546 34 S HA 0.838 5.308 4.470 -0.000 0.000 0.274 34 S C -0.976 173.432 174.600 -0.320 0.000 1.121 34 S CA -0.433 57.508 58.200 -0.433 0.000 0.887 34 S CB 2.200 64.789 63.200 -1.019 0.000 1.094 34 S HN 0.521 nan 8.310 nan 0.000 0.474 35 M N 2.795 122.412 119.600 0.028 0.000 2.294 35 M HA 0.465 4.945 4.480 -0.000 0.000 0.280 35 M C -2.364 174.121 176.300 0.308 0.000 1.085 35 M CA -0.326 55.107 55.300 0.221 0.000 0.969 35 M CB 1.419 34.046 32.600 0.046 0.000 1.770 35 M HN 0.538 nan 8.290 nan 0.000 0.485 36 K N 3.522 124.101 120.400 0.298 0.000 2.324 36 K HA 0.527 4.846 4.320 -0.000 0.000 0.253 36 K C -1.664 174.915 176.600 -0.034 0.000 0.932 36 K CA -0.585 55.686 56.287 -0.027 0.000 0.799 36 K CB 2.705 34.996 32.500 -0.349 0.000 1.154 36 K HN 0.569 nan 8.250 nan 0.000 0.425 37 F N 2.468 122.266 119.950 -0.254 0.000 2.408 37 F HA 0.455 4.982 4.527 -0.000 0.000 0.344 37 F C -1.403 174.191 175.800 -0.343 0.000 1.112 37 F CA -0.545 57.367 58.000 -0.146 0.000 1.096 37 F CB 0.661 39.633 39.000 -0.048 0.000 1.129 37 F HN 0.458 nan 8.300 nan 0.000 0.486 38 W N 5.377 126.158 121.300 -0.864 0.000 2.475 38 W HA 0.343 5.003 4.660 -0.000 0.000 0.320 38 W C 0.920 176.783 176.519 -1.094 0.000 1.022 38 W CA -0.607 56.293 57.345 -0.741 0.000 1.240 38 W CB 1.540 30.769 29.460 -0.384 0.000 1.328 38 W HN 0.621 nan 8.180 nan 0.000 0.439 39 S N 1.189 116.468 115.700 -0.701 0.000 2.383 39 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 39 S C 0.586 175.020 174.600 -0.277 0.000 1.026 39 S CA 0.826 58.744 58.200 -0.471 0.000 0.981 39 S CB 0.149 63.282 63.200 -0.112 0.000 0.818 39 S HN 0.461 nan 8.310 nan 0.000 0.472 40 K N 0.828 121.136 120.400 -0.152 0.000 2.601 40 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 40 K C -1.226 175.339 176.600 -0.059 0.000 0.966 40 K CA -0.537 55.679 56.287 -0.118 0.000 0.827 40 K CB 1.777 34.227 32.500 -0.083 0.000 1.178 40 K HN 0.247 nan 8.250 nan 0.000 0.437 41 A N 4.965 127.699 122.820 -0.144 0.000 2.440 41 A HA 0.348 4.667 4.320 -0.000 0.000 0.251 41 A C -2.291 175.173 177.584 -0.200 0.000 1.089 41 A CA -1.061 50.826 52.037 -0.251 0.000 0.779 41 A CB -0.309 18.470 19.000 -0.368 0.000 1.022 41 A HN 0.492 nan 8.150 nan 0.000 0.492 42 P HA 0.060 nan 4.420 nan 0.000 0.262 42 P C 0.852 178.037 177.300 -0.192 0.000 1.182 42 P CA 0.031 63.033 63.100 -0.164 0.000 0.761 42 P CB 0.461 32.063 31.700 -0.162 0.000 0.795 43 R N 4.320 124.743 120.500 -0.130 0.000 2.091 43 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 43 R C 2.024 178.255 176.300 -0.115 0.000 1.136 43 R CA 1.751 57.783 56.100 -0.113 0.000 0.959 43 R CB -0.451 29.803 30.300 -0.077 0.000 0.856 43 R HN 0.544 nan 8.270 nan 0.000 0.437 44 N N 0.185 118.814 118.700 -0.118 0.000 2.060 44 N HA -0.226 4.514 4.740 -0.000 0.000 0.195 44 N C 1.512 176.905 175.510 -0.194 0.000 1.028 44 N CA 1.581 54.559 53.050 -0.119 0.000 0.861 44 N CB -0.012 38.405 38.487 -0.116 0.000 1.029 44 N HN 0.128 nan 8.380 nan 0.000 0.428 45 L N 1.550 122.572 121.223 -0.335 0.000 2.042 45 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 45 L C 2.341 178.938 176.870 -0.455 0.000 1.076 45 L CA 0.985 55.463 54.840 -0.604 0.000 0.749 45 L CB -0.996 40.452 42.059 -1.017 0.000 0.893 45 L HN 0.290 nan 8.230 nan 0.000 0.432 46 I N -0.491 119.954 120.570 -0.208 0.000 2.264 46 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 46 I C 2.456 178.641 176.117 0.113 0.000 1.111 46 I CA 1.189 62.507 61.300 0.029 0.000 1.382 46 I CB -1.167 36.838 38.000 0.008 0.000 1.060 46 I HN 0.420 nan 8.210 nan 0.000 0.418 47 E N 0.211 120.439 120.200 0.047 0.000 2.072 47 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 47 E C 2.221 178.936 176.600 0.191 0.000 0.985 47 E CA 0.869 57.384 56.400 0.193 0.000 0.801 47 E CB -0.051 29.750 29.700 0.170 0.000 0.750 47 E HN 0.552 nan 8.360 nan 0.000 0.452 48 Q N -0.216 119.598 119.800 0.023 0.000 1.993 48 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 48 Q C 2.158 178.147 176.000 -0.019 0.000 0.984 48 Q CA 1.735 57.518 55.803 -0.032 0.000 0.837 48 Q CB -0.300 28.347 28.738 -0.152 0.000 0.902 48 Q HN 0.371 nan 8.270 nan 0.000 0.423 49 H N -0.640 118.334 119.070 -0.160 0.000 2.325 49 H HA -0.207 4.349 4.556 -0.000 0.000 0.293 49 H C 0.547 175.741 175.328 -0.222 0.000 1.106 49 H CA 1.981 57.909 56.048 -0.200 0.000 1.247 49 H CB -0.063 29.596 29.762 -0.172 0.000 1.359 49 H HN 0.278 nan 8.280 nan 0.000 0.488 50 Y N 0.773 121.180 120.300 0.178 0.000 2.625 50 Y HA 0.087 4.637 4.550 -0.000 0.000 0.285 50 Y C 1.796 177.937 175.900 0.402 0.000 1.168 50 Y CA -0.214 58.037 58.100 0.252 0.000 1.250 50 Y CB 0.182 38.754 38.460 0.188 0.000 1.130 50 Y HN 0.329 nan 8.280 nan 0.000 0.526 51 K N 0.187 120.772 120.400 0.309 0.000 2.059 51 K HA -0.286 4.034 4.320 -0.000 0.000 0.212 51 K C 0.989 177.657 176.600 0.114 0.000 1.050 51 K CA 2.335 58.723 56.287 0.169 0.000 0.927 51 K CB -0.433 32.101 32.500 0.056 0.000 0.714 51 K HN 0.397 nan 8.250 nan 0.000 0.447 52 E N 0.277 120.566 120.200 0.149 0.000 2.455 52 E HA -0.139 4.211 4.350 -0.000 0.000 0.202 52 E C 1.062 177.605 176.600 -0.097 0.000 1.045 52 E CA 0.770 57.169 56.400 -0.002 0.000 0.872 52 E CB -0.141 29.531 29.700 -0.047 0.000 0.792 52 E HN 0.583 nan 8.360 nan 0.000 0.542 53 H N -0.955 118.173 119.070 0.096 0.000 2.672 53 H HA 0.151 4.707 4.556 -0.000 0.000 0.277 53 H C 1.711 176.933 175.328 -0.178 0.000 1.074 53 H CA 0.488 56.579 56.048 0.072 0.000 1.173 53 H CB 0.699 30.659 29.762 0.329 0.000 1.558 53 H HN 0.140 nan 8.280 nan 0.000 0.539 54 S N 0.603 116.073 115.700 -0.383 0.000 2.442 54 S HA -0.125 4.344 4.470 -0.000 0.000 0.236 54 S C 1.630 175.861 174.600 -0.616 0.000 1.007 54 S CA 1.017 58.561 58.200 -1.093 0.000 0.965 54 S CB 0.114 62.822 63.200 -0.821 0.000 0.773 54 S HN 0.198 nan 8.310 nan 0.000 0.504 55 E N 0.817 120.820 120.200 -0.329 0.000 2.400 55 E HA 0.189 4.538 4.350 -0.000 0.000 0.195 55 E C 0.514 177.003 176.600 -0.185 0.000 1.012 55 E CA 0.214 56.485 56.400 -0.215 0.000 0.875 55 E CB -0.028 29.580 29.700 -0.154 0.000 0.859 55 E HN 0.482 nan 8.360 nan 0.000 0.498 56 Q N -0.056 119.602 119.800 -0.236 0.000 2.421 56 Q HA 0.044 4.384 4.340 -0.000 0.000 0.255 56 Q C 1.388 177.217 176.000 -0.286 0.000 1.013 56 Q CA 0.421 56.024 55.803 -0.334 0.000 0.895 56 Q CB 1.012 29.308 28.738 -0.737 0.000 1.271 56 Q HN 0.200 nan 8.270 nan 0.000 0.460 57 S N 0.788 116.368 115.700 -0.200 0.000 2.419 57 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 57 S C 1.544 176.150 174.600 0.009 0.000 1.016 57 S CA 1.543 59.712 58.200 -0.051 0.000 0.974 57 S CB -0.478 62.739 63.200 0.028 0.000 0.786 57 S HN 0.683 nan 8.310 nan 0.000 0.492 58 Y N -0.785 119.572 120.300 0.095 0.000 2.523 58 Y HA 0.384 4.934 4.550 -0.000 0.000 0.279 58 Y C 1.794 177.731 175.900 0.060 0.000 1.139 58 Y CA -0.908 57.226 58.100 0.057 0.000 1.296 58 Y CB -0.974 37.500 38.460 0.024 0.000 1.045 58 Y HN 0.199 nan 8.280 nan 0.000 0.538 59 F N 2.620 122.482 119.950 -0.146 0.000 2.087 59 F HA -0.337 4.189 4.527 -0.000 0.000 0.299 59 F C 1.780 177.582 175.800 0.004 0.000 1.100 59 F CA 2.294 60.255 58.000 -0.065 0.000 1.226 59 F CB -0.321 38.617 39.000 -0.103 0.000 0.983 59 F HN 0.069 nan 8.300 nan 0.000 0.479 60 N N 0.603 119.315 118.700 0.021 0.000 2.106 60 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 60 N C 1.481 176.942 175.510 -0.081 0.000 1.029 60 N CA 1.643 54.655 53.050 -0.062 0.000 0.848 60 N CB -0.893 37.630 38.487 0.059 0.000 1.007 60 N HN 0.351 nan 8.380 nan 0.000 0.423 61 D N 0.710 121.106 120.400 -0.007 0.000 2.123 61 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 61 D C 1.606 177.909 176.300 0.005 0.000 0.992 61 D CA 0.673 54.678 54.000 0.010 0.000 0.833 61 D CB -0.479 40.344 40.800 0.039 0.000 0.954 61 D HN 0.403 nan 8.370 nan 0.000 0.455 62 N N 0.112 118.798 118.700 -0.023 0.000 2.142 62 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 62 N C 1.780 177.232 175.510 -0.097 0.000 1.023 62 N CA 0.968 53.993 53.050 -0.041 0.000 0.852 62 N CB -0.030 38.371 38.487 -0.143 0.000 0.998 62 N HN 0.117 nan 8.380 nan 0.000 0.424 63 C N 1.220 120.369 119.300 -0.252 0.000 2.413 63 C HA -0.094 4.365 4.460 -0.000 0.000 0.276 63 C C 2.222 177.134 174.990 -0.129 0.000 1.248 63 C CA 0.481 59.350 59.018 -0.248 0.000 1.742 63 C CB -1.076 26.419 27.740 -0.408 0.000 2.017 63 C HN 0.533 nan 8.230 nan 0.000 0.481 64 D N -0.020 120.333 120.400 -0.078 0.000 2.104 64 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 64 D C 1.765 178.076 176.300 0.018 0.000 0.994 64 D CA 1.342 55.327 54.000 -0.026 0.000 0.830 64 D CB -0.674 40.127 40.800 0.002 0.000 0.959 64 D HN 0.616 nan 8.370 nan 0.000 0.452 65 F N 0.942 120.843 119.950 -0.083 0.000 2.126 65 F HA -0.212 4.314 4.527 -0.000 0.000 0.299 65 F C 2.116 177.880 175.800 -0.060 0.000 1.096 65 F CA 1.088 59.050 58.000 -0.064 0.000 1.255 65 F CB -0.010 38.950 39.000 -0.066 0.000 0.997 65 F HN -0.188 nan 8.300 nan 0.000 0.479 66 M N 0.715 120.085 119.600 -0.383 0.000 2.549 66 M HA -0.017 4.463 4.480 -0.000 0.000 0.260 66 M C 1.753 177.850 176.300 -0.338 0.000 1.076 66 M CA 1.025 56.041 55.300 -0.474 0.000 1.090 66 M CB -1.048 31.421 32.600 -0.219 0.000 1.418 66 M HN 0.319 nan 8.290 nan 0.000 0.486 67 V N -2.863 116.909 119.914 -0.236 0.000 3.427 67 V HA 0.189 4.309 4.120 -0.000 0.000 0.305 67 V C 1.588 177.594 176.094 -0.146 0.000 1.412 67 V CA 0.637 62.830 62.300 -0.179 0.000 1.086 67 V CB -0.738 31.008 31.823 -0.128 0.000 0.964 67 V HN 0.389 nan 8.190 nan 0.000 0.439 68 S N -0.122 115.488 115.700 -0.150 0.000 2.607 68 S HA 0.542 5.012 4.470 -0.000 0.000 0.224 68 S C 0.912 175.462 174.600 -0.083 0.000 0.969 68 S CA 0.605 58.762 58.200 -0.072 0.000 0.927 68 S CB -0.107 63.108 63.200 0.025 0.000 0.772 68 S HN 1.336 nan 8.310 nan 0.000 0.533 69 G N 0.373 109.078 108.800 -0.158 0.000 2.489 69 G HA2 0.540 4.500 3.960 -0.000 0.000 0.305 69 G HA3 0.540 4.500 3.960 -0.000 0.000 0.305 69 G C -3.592 171.119 174.900 -0.315 0.000 1.311 69 G CA -1.171 43.822 45.100 -0.179 0.000 0.813 69 G HN 0.076 nan 8.290 nan 0.000 0.480 70 P HA 0.516 nan 4.420 nan 0.000 0.272 70 P C -0.317 176.556 177.300 -0.710 0.000 1.240 70 P CA -0.203 62.416 63.100 -0.803 0.000 0.791 70 P CB 0.792 31.748 31.700 -1.239 0.000 0.978 71 I N -2.549 117.724 120.570 -0.496 0.000 2.969 71 I HA 0.629 4.799 4.170 -0.000 0.000 0.307 71 I C -1.245 174.940 176.117 0.112 0.000 1.149 71 I CA -1.248 59.992 61.300 -0.099 0.000 1.008 71 I CB 2.274 40.151 38.000 -0.205 0.000 1.232 71 I HN 0.073 nan 8.210 nan 0.000 0.435 72 I N 3.078 123.805 120.570 0.262 0.000 2.436 72 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 72 I C -0.253 175.901 176.117 0.062 0.000 1.010 72 I CA -0.576 60.876 61.300 0.252 0.000 1.098 72 I CB 2.199 40.392 38.000 0.323 0.000 1.266 72 I HN 0.771 nan 8.210 nan 0.000 0.434 73 S N 7.237 122.976 115.700 0.065 0.000 2.442 73 S HA 0.811 5.281 4.470 -0.000 0.000 0.297 73 S C -0.708 174.035 174.600 0.239 0.000 1.131 73 S CA -0.612 57.562 58.200 -0.044 0.000 1.092 73 S CB 1.087 64.116 63.200 -0.285 0.000 0.998 73 S HN 0.480 nan 8.310 nan 0.000 0.478 74 I N 2.312 122.958 120.570 0.127 0.000 2.582 74 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 74 I C -1.000 175.029 176.117 -0.148 0.000 1.066 74 I CA -1.288 59.972 61.300 -0.067 0.000 1.053 74 I CB 2.362 40.148 38.000 -0.356 0.000 1.241 74 I HN 0.373 nan 8.210 nan 0.000 0.421 75 V N 5.944 125.649 119.914 -0.348 0.000 2.364 75 V HA 0.308 4.428 4.120 -0.000 0.000 0.272 75 V C -0.687 175.230 176.094 -0.296 0.000 1.036 75 V CA -0.406 61.724 62.300 -0.284 0.000 0.880 75 V CB 0.469 32.061 31.823 -0.385 0.000 0.991 75 V HN 0.437 nan 8.190 nan 0.000 0.460 76 Y N 2.824 123.097 120.300 -0.045 0.000 2.361 76 Y HA 0.517 5.067 4.550 -0.000 0.000 0.332 76 Y C 0.477 176.387 175.900 0.016 0.000 1.101 76 Y CA -0.339 57.753 58.100 -0.013 0.000 1.137 76 Y CB 1.618 40.047 38.460 -0.053 0.000 1.207 76 Y HN 0.582 nan 8.280 nan 0.000 0.463 77 E N 1.525 121.889 120.200 0.273 0.000 2.222 77 E HA 0.705 5.055 4.350 -0.000 0.000 0.267 77 E C -0.675 176.136 176.600 0.352 0.000 0.884 77 E CA -0.590 55.944 56.400 0.222 0.000 0.764 77 E CB 1.746 31.520 29.700 0.123 0.000 1.169 77 E HN 0.888 nan 8.360 nan 0.000 0.413 78 G N 1.340 110.346 108.800 0.343 0.000 2.322 78 G HA2 0.073 4.032 3.960 -0.000 0.000 0.295 78 G HA3 0.073 4.032 3.960 -0.000 0.000 0.295 78 G C -1.019 174.042 174.900 0.269 0.000 1.369 78 G CA -0.842 44.435 45.100 0.295 0.000 0.821 78 G HN 0.382 nan 8.290 nan 0.000 0.536 79 T N 1.040 115.675 114.554 0.136 0.000 2.822 79 T HA 0.307 4.656 4.350 -0.000 0.000 0.288 79 T C 0.736 175.566 174.700 0.217 0.000 0.991 79 T CA 1.954 64.125 62.100 0.117 0.000 1.176 79 T CB 0.422 69.307 68.868 0.029 0.000 0.951 79 T HN 1.174 nan 8.240 nan 0.000 0.526 80 D N 1.580 122.072 120.400 0.153 0.000 2.837 80 D HA -0.263 4.377 4.640 -0.000 0.000 0.230 80 D C 1.223 177.603 176.300 0.134 0.000 1.152 80 D CA 0.880 54.955 54.000 0.126 0.000 0.736 80 D CB -1.053 39.809 40.800 0.104 0.000 1.084 80 D HN 0.692 nan 8.370 nan 0.000 0.429 81 A N -0.127 122.783 122.820 0.149 0.000 1.903 81 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 81 A C 2.414 179.879 177.584 -0.198 0.000 1.191 81 A CA 1.823 53.812 52.037 -0.079 0.000 0.638 81 A CB -0.608 18.379 19.000 -0.022 0.000 0.823 81 A HN 0.561 nan 8.150 nan 0.000 0.451 82 I N -0.686 119.841 120.570 -0.073 0.000 2.091 82 I HA -0.280 3.890 4.170 -0.000 0.000 0.239 82 I C 2.912 178.982 176.117 -0.079 0.000 1.061 82 I CA 1.922 63.182 61.300 -0.066 0.000 1.317 82 I CB -0.417 37.574 38.000 -0.015 0.000 1.031 82 I HN 0.476 nan 8.210 nan 0.000 0.401 83 S N 0.423 116.099 115.700 -0.041 0.000 2.383 83 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 83 S C 2.111 176.688 174.600 -0.039 0.000 1.026 83 S CA 1.061 59.244 58.200 -0.028 0.000 0.981 83 S CB -0.070 63.131 63.200 0.002 0.000 0.818 83 S HN 0.215 nan 8.310 nan 0.000 0.472 84 K N 1.048 121.426 120.400 -0.036 0.000 2.057 84 K HA 0.098 4.418 4.320 -0.000 0.000 0.206 84 K C 2.066 178.587 176.600 -0.132 0.000 1.050 84 K CA 1.211 57.490 56.287 -0.012 0.000 0.935 84 K CB -0.627 31.984 32.500 0.184 0.000 0.715 84 K HN 0.496 nan 8.250 nan 0.000 0.439 85 I N 0.553 120.937 120.570 -0.311 0.000 2.353 85 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 85 I C 2.600 178.605 176.117 -0.186 0.000 1.119 85 I CA 0.587 61.681 61.300 -0.343 0.000 1.417 85 I CB -0.157 37.545 38.000 -0.497 0.000 1.078 85 I HN 0.105 nan 8.210 nan 0.000 0.421 86 R N 0.996 121.410 120.500 -0.144 0.000 2.103 86 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 86 R C 2.359 178.619 176.300 -0.065 0.000 1.142 86 R CA 1.627 57.670 56.100 -0.096 0.000 0.960 86 R CB -0.363 29.894 30.300 -0.071 0.000 0.858 86 R HN 0.384 nan 8.270 nan 0.000 0.439 87 R N -0.198 120.270 120.500 -0.054 0.000 2.073 87 R HA -0.086 4.253 4.340 -0.000 0.000 0.229 87 R C 2.269 178.551 176.300 -0.031 0.000 1.120 87 R CA 0.749 56.831 56.100 -0.029 0.000 0.967 87 R CB -0.281 30.012 30.300 -0.012 0.000 0.862 87 R HN 0.047 nan 8.270 nan 0.000 0.436 88 L N 1.478 122.674 121.223 -0.046 0.000 2.012 88 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 88 L C 2.524 179.366 176.870 -0.046 0.000 1.073 88 L CA 1.744 56.557 54.840 -0.045 0.000 0.748 88 L CB -0.880 41.137 42.059 -0.070 0.000 0.891 88 L HN 0.232 nan 8.230 nan 0.000 0.431 89 Q N -0.650 119.114 119.800 -0.061 0.000 2.096 89 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 89 Q C 1.323 177.309 176.000 -0.024 0.000 0.993 89 Q CA 1.488 57.265 55.803 -0.043 0.000 0.862 89 Q CB -0.263 28.442 28.738 -0.055 0.000 0.915 89 Q HN 0.605 nan 8.270 nan 0.000 0.416 90 G N 1.022 109.808 108.800 -0.023 0.000 2.574 90 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.282 90 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.282 90 G C -0.301 174.596 174.900 -0.005 0.000 1.257 90 G CA 0.367 45.460 45.100 -0.012 0.000 0.956 90 G HN 0.806 nan 8.290 nan 0.000 0.560 91 N N -1.730 116.969 118.700 -0.003 0.000 2.732 91 N HA 0.533 5.273 4.740 -0.000 0.000 0.259 91 N C 1.034 176.541 175.510 -0.004 0.000 1.402 91 N CA -0.245 52.804 53.050 -0.001 0.000 0.829 91 N CB 0.508 38.996 38.487 0.001 0.000 1.495 91 N HN 1.401 nan 8.380 nan 0.000 0.511 92 I N -2.203 118.363 120.570 -0.006 0.000 2.916 92 I HA 0.031 4.201 4.170 -0.000 0.000 0.267 92 I C 0.610 176.722 176.117 -0.008 0.000 1.263 92 I CA 0.831 62.126 61.300 -0.009 0.000 1.471 92 I CB -0.328 37.662 38.000 -0.015 0.000 1.089 92 I HN 0.391 nan 8.210 nan 0.000 0.468 93 L N 0.823 122.043 121.223 -0.006 0.000 2.209 93 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 93 L C 0.607 177.475 176.870 -0.004 0.000 1.094 93 L CA 0.627 55.464 54.840 -0.005 0.000 0.790 93 L CB -0.297 41.760 42.059 -0.003 0.000 0.932 93 L HN 0.232 nan 8.230 nan 0.000 0.447 94 T N 1.181 115.733 114.554 -0.003 0.000 2.832 94 T HA 0.322 4.672 4.350 -0.000 0.000 0.313 94 T C -2.397 172.301 174.700 -0.003 0.000 1.035 94 T CA -1.380 60.718 62.100 -0.003 0.000 0.950 94 T CB 0.978 69.845 68.868 -0.002 0.000 0.984 94 T HN -0.143 nan 8.240 nan 0.000 0.486 95 P HA 0.320 nan 4.420 nan 0.000 0.269 95 P C 1.218 178.516 177.300 -0.003 0.000 1.215 95 P CA 0.694 63.792 63.100 -0.003 0.000 0.780 95 P CB 0.465 32.163 31.700 -0.003 0.000 0.898 96 G N 0.383 109.181 108.800 -0.004 0.000 2.284 96 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.230 96 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.230 96 G C 0.448 175.346 174.900 -0.005 0.000 1.021 96 G CA 0.387 45.485 45.100 -0.003 0.000 0.619 96 G HN 0.846 nan 8.290 nan 0.000 0.510 97 T N -0.991 113.560 114.554 -0.006 0.000 2.849 97 T HA 0.731 5.081 4.350 -0.000 0.000 0.276 97 T C 1.738 176.432 174.700 -0.009 0.000 0.971 97 T CA -0.076 62.019 62.100 -0.009 0.000 0.949 97 T CB 1.439 70.301 68.868 -0.010 0.000 1.093 97 T HN 0.223 nan 8.240 nan 0.000 0.545 98 I N 0.277 120.839 120.570 -0.012 0.000 2.163 98 I HA -0.094 4.076 4.170 -0.000 0.000 0.240 98 I C 3.160 179.274 176.117 -0.004 0.000 1.081 98 I CA 1.234 62.529 61.300 -0.010 0.000 1.353 98 I CB -0.337 37.655 38.000 -0.013 0.000 1.054 98 I HN 0.626 nan 8.210 nan 0.000 0.407 99 R N 0.597 121.096 120.500 -0.002 0.000 2.115 99 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 99 R C 2.373 178.672 176.300 -0.003 0.000 1.111 99 R CA 1.259 57.360 56.100 0.001 0.000 0.976 99 R CB -0.574 29.728 30.300 0.003 0.000 0.870 99 R HN 0.477 nan 8.270 nan 0.000 0.445 100 G N 0.948 109.745 108.800 -0.004 0.000 2.402 100 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 100 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 100 G C 0.807 175.704 174.900 -0.005 0.000 1.162 100 G CA 0.801 45.898 45.100 -0.005 0.000 0.777 100 G HN 0.218 nan 8.290 nan 0.000 0.539 101 D N -0.222 120.176 120.400 -0.004 0.000 2.271 101 D HA 0.106 4.746 4.640 -0.000 0.000 0.206 101 D C 2.291 178.589 176.300 -0.003 0.000 0.967 101 D CA 0.436 54.434 54.000 -0.004 0.000 0.867 101 D CB 0.362 41.160 40.800 -0.004 0.000 0.960 101 D HN 0.357 nan 8.370 nan 0.000 0.509 102 L N -0.751 120.471 121.223 -0.002 0.000 2.803 102 L HA 0.399 4.739 4.340 -0.000 0.000 0.246 102 L C 0.727 177.597 176.870 0.001 0.000 1.100 102 L CA -0.103 54.737 54.840 -0.000 0.000 0.919 102 L CB 0.552 42.611 42.059 0.000 0.000 1.285 102 L HN -0.169 nan 8.230 nan 0.000 0.522 103 A N 0.079 122.899 122.820 -0.001 0.000 2.330 103 A HA 0.654 4.974 4.320 -0.000 0.000 0.329 103 A C -0.385 177.192 177.584 -0.013 0.000 1.135 103 A CA -0.215 51.819 52.037 -0.004 0.000 0.817 103 A CB 1.102 20.103 19.000 0.001 0.000 1.269 103 A HN 0.105 nan 8.150 nan 0.000 0.469 104 N N 0.077 118.763 118.700 -0.023 0.000 2.595 104 N HA 0.232 4.972 4.740 -0.000 0.000 0.291 104 N C -1.597 173.887 175.510 -0.044 0.000 1.706 104 N CA -0.047 52.986 53.050 -0.028 0.000 0.867 104 N CB 0.431 38.904 38.487 -0.023 0.000 1.414 104 N HN 0.767 nan 8.380 nan 0.000 0.492 105 D N -0.998 119.367 120.400 -0.057 0.000 2.655 105 D HA 0.281 4.920 4.640 -0.000 0.000 0.229 105 D C 0.419 176.662 176.300 -0.094 0.000 1.229 105 D CA -0.606 53.343 54.000 -0.084 0.000 0.807 105 D CB 1.571 42.298 40.800 -0.121 0.000 1.514 105 D HN -0.006 nan 8.370 nan 0.000 0.444 106 I N 1.753 122.258 120.570 -0.109 0.000 2.617 106 I HA 0.079 4.249 4.170 -0.000 0.000 0.256 106 I C 1.859 177.875 176.117 -0.168 0.000 1.167 106 I CA 0.913 62.139 61.300 -0.123 0.000 1.469 106 I CB 0.086 38.016 38.000 -0.117 0.000 1.098 106 I HN 0.382 nan 8.210 nan 0.000 0.436 107 R N 0.514 120.888 120.500 -0.209 0.000 2.119 107 R HA 0.143 4.483 4.340 -0.000 0.000 0.202 107 R C 0.413 176.496 176.300 -0.362 0.000 1.114 107 R CA 0.082 56.013 56.100 -0.282 0.000 1.089 107 R CB 0.127 30.224 30.300 -0.338 0.000 1.000 107 R HN 0.202 nan 8.270 nan 0.000 0.487 108 E N 2.297 122.230 120.200 -0.445 0.000 1.814 108 E HA 0.018 4.368 4.350 -0.000 0.000 0.264 108 E C -0.841 175.701 176.600 -0.098 0.000 1.179 108 E CA -0.182 55.971 56.400 -0.412 0.000 0.972 108 E CB 0.436 29.876 29.700 -0.434 0.000 1.077 108 E HN 0.402 nan 8.360 nan 0.000 0.417 109 N N 3.650 122.362 118.700 0.020 0.000 2.365 109 N HA 0.095 4.835 4.740 -0.000 0.000 0.257 109 N C 0.571 176.138 175.510 0.095 0.000 1.287 109 N CA -0.321 52.755 53.050 0.044 0.000 0.882 109 N CB 0.025 38.524 38.487 0.021 0.000 1.250 109 N HN 0.446 nan 8.380 nan 0.000 0.507 110 L N -1.757 119.554 121.223 0.147 0.000 4.081 110 L HA -0.277 4.063 4.340 -0.000 0.000 0.374 110 L C 0.064 177.003 176.870 0.115 0.000 0.713 110 L CA 1.801 56.717 54.840 0.126 0.000 2.809 110 L CB -1.109 40.991 42.059 0.069 0.000 0.820 110 L HN 0.495 nan 8.230 nan 0.000 0.697 111 I N -1.400 119.239 120.570 0.116 0.000 2.775 111 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 111 I C -0.742 175.467 176.117 0.152 0.000 1.287 111 I CA -0.680 60.683 61.300 0.105 0.000 1.029 111 I CB 2.012 40.044 38.000 0.054 0.000 1.282 111 I HN 0.153 nan 8.210 nan 0.000 0.426 112 H N 6.295 125.407 119.070 0.071 0.000 2.469 112 H HA 0.868 5.424 4.556 -0.000 0.000 0.342 112 H C -1.346 174.030 175.328 0.080 0.000 1.115 112 H CA -0.224 55.886 56.048 0.104 0.000 1.204 112 H CB 1.872 31.723 29.762 0.148 0.000 1.492 112 H HN 0.756 nan 8.280 nan 0.000 0.499 113 A N 3.485 125.913 122.820 -0.652 0.000 2.393 113 A HA 0.481 4.801 4.320 -0.000 0.000 0.306 113 A C -0.507 176.731 177.584 -0.575 0.000 1.050 113 A CA -0.783 50.989 52.037 -0.442 0.000 0.724 113 A CB 1.122 19.998 19.000 -0.208 0.000 1.248 113 A HN 0.803 nan 8.150 nan 0.000 0.424 114 S N 1.177 116.757 115.700 -0.201 0.000 2.558 114 S HA 0.155 4.625 4.470 -0.000 0.000 0.287 114 S C 0.512 175.085 174.600 -0.046 0.000 1.321 114 S CA 0.714 58.905 58.200 -0.016 0.000 1.048 114 S CB 0.462 63.715 63.200 0.087 0.000 0.844 114 S HN 0.824 nan 8.310 nan 0.000 0.512 115 D N -1.077 119.327 120.400 0.006 0.000 2.469 115 D HA 0.138 4.777 4.640 -0.000 0.000 0.213 115 D C 0.322 176.633 176.300 0.018 0.000 1.135 115 D CA -0.101 53.901 54.000 0.005 0.000 0.834 115 D CB 0.033 40.847 40.800 0.025 0.000 1.009 115 D HN 0.436 nan 8.370 nan 0.000 0.507 116 S N -1.445 114.272 115.700 0.027 0.000 2.625 116 S HA 0.357 4.827 4.470 -0.000 0.000 0.271 116 S C 0.412 175.031 174.600 0.031 0.000 1.161 116 S CA -0.712 57.504 58.200 0.027 0.000 0.820 116 S CB 1.710 64.928 63.200 0.030 0.000 1.137 116 S HN -0.160 nan 8.310 nan 0.000 0.470 117 E N 0.355 120.572 120.200 0.028 0.000 2.110 117 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 117 E C 0.682 177.303 176.600 0.036 0.000 0.988 117 E CA 1.605 58.024 56.400 0.031 0.000 0.804 117 E CB -0.062 29.654 29.700 0.027 0.000 0.745 117 E HN 0.600 nan 8.360 nan 0.000 0.458 118 D N -0.449 119.970 120.400 0.032 0.000 2.103 118 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 118 D C 2.208 178.531 176.300 0.039 0.000 0.978 118 D CA 1.494 55.513 54.000 0.032 0.000 0.829 118 D CB -0.285 40.529 40.800 0.024 0.000 0.981 118 D HN 0.122 nan 8.370 nan 0.000 0.464 119 S N 0.684 116.410 115.700 0.044 0.000 2.402 119 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 119 S C 2.187 176.835 174.600 0.080 0.000 1.021 119 S CA 1.061 59.293 58.200 0.053 0.000 0.974 119 S CB -0.313 62.923 63.200 0.060 0.000 0.800 119 S HN 0.220 nan 8.310 nan 0.000 0.484 120 A N 1.904 124.772 122.820 0.080 0.000 1.883 120 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 120 A C 2.441 180.087 177.584 0.103 0.000 1.186 120 A CA 1.935 54.031 52.037 0.097 0.000 0.624 120 A CB -1.287 17.755 19.000 0.070 0.000 0.822 120 A HN 0.459 nan 8.150 nan 0.000 0.444 121 V N 0.526 120.486 119.914 0.077 0.000 2.343 121 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 121 V C 2.402 178.545 176.094 0.083 0.000 1.051 121 V CA 2.456 64.801 62.300 0.074 0.000 1.036 121 V CB -0.811 31.043 31.823 0.052 0.000 0.654 121 V HN 0.702 nan 8.190 nan 0.000 0.451 122 D N 0.130 120.572 120.400 0.069 0.000 2.097 122 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 122 D C 2.167 178.516 176.300 0.081 0.000 0.984 122 D CA 1.557 55.590 54.000 0.054 0.000 0.826 122 D CB -0.092 40.724 40.800 0.028 0.000 0.973 122 D HN 0.542 nan 8.370 nan 0.000 0.460 123 E N -0.172 120.103 120.200 0.124 0.000 2.077 123 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 123 E C 2.423 179.249 176.600 0.376 0.000 0.989 123 E CA 0.697 57.245 56.400 0.246 0.000 0.800 123 E CB -0.102 29.775 29.700 0.294 0.000 0.746 123 E HN 0.398 nan 8.360 nan 0.000 0.452 124 I N 1.378 122.132 120.570 0.306 0.000 2.248 124 I HA -0.315 3.854 4.170 -0.000 0.000 0.248 124 I C 2.656 178.973 176.117 0.332 0.000 1.107 124 I CA 1.496 63.006 61.300 0.351 0.000 1.373 124 I CB -0.328 37.799 38.000 0.213 0.000 1.055 124 I HN 0.151 nan 8.210 nan 0.000 0.418 125 S N 0.771 116.587 115.700 0.193 0.000 2.414 125 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 125 S C 1.976 176.606 174.600 0.051 0.000 1.022 125 S CA 0.546 58.820 58.200 0.124 0.000 0.958 125 S CB -0.714 62.528 63.200 0.070 0.000 0.797 125 S HN 0.408 nan 8.310 nan 0.000 0.493 126 I N -0.253 120.304 120.570 -0.022 0.000 2.163 126 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 126 I C 2.319 178.212 176.117 -0.372 0.000 1.085 126 I CA 1.782 62.917 61.300 -0.273 0.000 1.347 126 I CB -0.408 37.325 38.000 -0.446 0.000 1.044 126 I HN 0.369 nan 8.210 nan 0.000 0.408 127 W N -0.723 120.589 121.300 0.020 0.000 2.704 127 W HA 0.140 4.800 4.660 0.000 0.000 0.266 127 W C 0.417 176.723 176.519 -0.354 0.000 1.266 127 W CA -0.219 57.043 57.345 -0.139 0.000 1.377 127 W CB 0.184 29.581 29.460 -0.106 0.000 1.082 127 W HN -0.158 nan 8.180 nan 0.000 0.608 128 F N 1.349 121.473 119.950 0.290 0.000 2.660 128 F HA 0.356 4.883 4.527 -0.000 0.000 0.352 128 F C -2.222 173.649 175.800 0.117 0.000 1.257 128 F CA -2.242 55.875 58.000 0.196 0.000 1.200 128 F CB 0.078 39.180 39.000 0.171 0.000 1.473 128 F HN -0.377 nan 8.300 nan 0.000 0.561 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.174 63.100 0.124 0.000 0.800 129 P CB 0.000 31.736 31.700 0.060 0.000 0.726